1-[[2-[(dimethylamino)methyl]-4-pyridinyl]sulfonyl]-3-[5-(2-methoxy-4-pyridinyl)-2,3-dihydro-1H-inden-4-yl]urea;1-[[6-[(dimethylamino)methyl]-3-pyridinyl]sulfonyl]-3-[5-(2-methoxy-4-pyridinyl)-2,3-dihydro-1H-inden-4-yl]urea;1-[5-(2-methoxy-4-pyridinyl)-2,3-dihydro-1-benzofuran-4-yl]-3-(2-propan-2-yloxyethylsulfonyl)urea;1-[5-(2-methoxy-4-pyridinyl)-2,3-dihydro-1H-inden-4-yl]-3-(2-propan-2-yloxyethylsulfonyl)urea;1-[5-(2-methoxy-4-pyridinyl)-2,3-dihydro-1H-inden-4-yl]-3-[(2-propan-2-yl-4-pyridinyl)sulfonyl]urea
C113H132N20O23S5 — CID 158547235
Data last refreshed: (MolForge compound catalog, from PubChem)
IUPAC1-[[2-[(dimethylamino)methyl]-4-pyridinyl]sulfonyl]-3-[5-(2-methoxy-4-pyridinyl)-2,3-dihydro-1H-inden-4-yl]urea;1-[[6-[(dimethylamino)methyl]-3-pyridinyl]sulfonyl]-3-[5-(2-methoxy-4-pyridinyl)-2,3-dihydro-1H-inden-4-yl]urea;1-[5-(2-methoxy-4-pyridinyl)-2,3-dihydro-1-benzofuran-4-yl]-3-(2-propan-2-yloxyethylsulfonyl)urea;1-[5-(2-methoxy-4-pyridinyl)-2,3-dihydro-1H-inden-4-yl]-3-(2-propan-2-yloxyethylsulfonyl)urea;1-[5-(2-methoxy-4-pyridinyl)-2,3-dihydro-1H-inden-4-yl]-3-[(2-propan-2-yl-4-pyridinyl)sulfonyl]urea
SMILESCOc1cc(-c2ccc3c(c2NC(=O)NS(=O)(=O)CCOC(C)C)CCC3)ccn1.COc1cc(-c2ccc3c(c2NC(=O)NS(=O)(=O)CCOC(C)C)CCO3)ccn1.COc1cc(-c2ccc3c(c2NC(=O)NS(=O)(=O)c2ccc(CN(C)C)nc2)CCC3)ccn1.COc1cc(-c2ccc3c(c2NC(=O)NS(=O)(=O)c2ccnc(C(C)C)c2)CCC3)ccn1.COc1cc(-c2ccc3c(c2NC(=O)NS(=O)(=O)c2ccnc(CN(C)C)c2)CCC3)ccn1
InChIInChI=1S/2C24H27N5O4S.C24H26N4O4S.C21H27N3O5S.C20H25N3O6S/c1-29(2)15-18-8-9-19(14-26-18)34(31,32)28-24(30)27-23-20-6-4-5-16(20)7-10-21(23)17-11-12-25-22(13-17)33-3;1-29(2)15-18-14-19(10-12-25-18)34(31,32)28-24(30)27-23-20-6-4-5-16(20)7-8-21(23)17-9-11-26-22(13-17)33-3;1-15(2)21-14-18(10-12-25-21)33(30,31)28-24(29)27-23-19-6-4-5-16(19)7-8-20(23)17-9-11-26-22(13-17)32-3;1-14(2)29-11-12-30(26,27)24-21(25)23-20-17-6-4-5-15(17)7-8-18(20)16-9-10-22-19(13-16)28-3;1-13(2)28-10-11-30(25,26)23-20(24)22-19-15(4-5-17-16(19)7-9-29-17)14-6-8-21-18(12-14)27-3/h2*7-14H,4-6,15H2,1-3H3,(H2,27,28,30);7-15H,4-6H2,1-3H3,(H2,27,28,29);7-10,13-14H,4-6,11-12H2,1-3H3,(H2,23,24,25);4-6,8,12-13H,7,9-11H2,1-3H3,(H2,22,23,24)
InChIKeyHPGSBCBLFTVEHV-UHFFFAOYSA-N
MW2298.75 g/mol
LogP16.39
Rot. Bonds36
About 1-[[2-[(dimethylamino)methyl]-4-pyridinyl]sulfonyl]-3-[5-(2-methoxy-4-pyridinyl)-2,3-dihydro-1H-inden-4-yl]urea;1-[[6-[(dimethylamino)methyl]-3-pyridinyl]sulfonyl]-3-[5-(2-methoxy-4-pyridinyl)-2,3-dihydro-1H-inden-4-yl]urea;1-[5-(2-methoxy-4-pyridinyl)-2,3-dihydro-1-benzofuran-4-yl]-3-(2-propan-2-yloxyethylsulfonyl)urea;1-[5-(2-methoxy-4-pyridinyl)-2,3-dihydro-1H-inden-4-yl]-3-(2-propan-2-yloxyethylsulfonyl)urea;1-[5-(2-methoxy-4-pyridinyl)-2,3-dihydro-1H-inden-4-yl]-3-[(2-propan-2-yl-4-pyridinyl)sulfonyl]urea
1-[[2-[(dimethylamino)methyl]-4-pyridinyl]sulfonyl]-3-[5-(2-methoxy-4-pyridinyl)-2,3-dihydro-1H-inden-4-yl]urea;1-[[6-[(dimethylamino)methyl]-3-pyridinyl]sulfonyl]-3-[5-(2-methoxy-4-pyridinyl)-2,3-dihydro-1H-inden-4-yl]urea;1-[5-(2-methoxy-4-pyridinyl)-2,3-dihydro-1-benzofuran-4-yl]-3-(2-propan-2-yloxyethylsulfonyl)urea;1-[5-(2-methoxy-4-pyridinyl)-2,3-dihydro-1H-inden-4-yl]-3-(2-propan-2-yloxyethylsulfonyl)urea;1-[5-(2-methoxy-4-pyridinyl)-2,3-dihydro-1H-inden-4-yl]-3-[(2-propan-2-yl-4-pyridinyl)sulfonyl]urea (PubChem CID 158547235) has the molecular formula C113H132N20O23S5 and a molecular weight of 2298.75 g/mol. Its IUPAC name is 1-[[2-[(dimethylamino)methyl]-4-pyridinyl]sulfonyl]-3-[5-(2-methoxy-4-pyridinyl)-2,3-dihydro-1H-inden-4-yl]urea;1-[[6-[(dimethylamino)methyl]-3-pyridinyl]sulfonyl]-3-[5-(2-methoxy-4-pyridinyl)-2,3-dihydro-1H-inden-4-yl]urea;1-[5-(2-methoxy-4-pyridinyl)-2,3-dihydro-1-benzofuran-4-yl]-3-(2-propan-2-yloxyethylsulfonyl)urea;1-[5-(2-methoxy-4-pyridinyl)-2,3-dihydro-1H-inden-4-yl]-3-(2-propan-2-yloxyethylsulfonyl)urea;1-[5-(2-methoxy-4-pyridinyl)-2,3-dihydro-1H-inden-4-yl]-3-[(2-propan-2-yl-4-pyridinyl)sulfonyl]urea.
Molecular Properties
| Compound Name | 1-[[2-[(dimethylamino)methyl]-4-pyridinyl]sulfonyl]-3-[5-(2-methoxy-4-pyridinyl)-2,3-dihydro-1H-inden-4-yl]urea;1-[[6-[(dimethylamino)methyl]-3-pyridinyl]sulfonyl]-3-[5-(2-methoxy-4-pyridinyl)-2,3-dihydro-1H-inden-4-yl]urea;1-[5-(2-methoxy-4-pyridinyl)-2,3-dihydro-1-benzofuran-4-yl]-3-(2-propan-2-yloxyethylsulfonyl)urea;1-[5-(2-methoxy-4-pyridinyl)-2,3-dihydro-1H-inden-4-yl]-3-(2-propan-2-yloxyethylsulfonyl)urea;1-[5-(2-methoxy-4-pyridinyl)-2,3-dihydro-1H-inden-4-yl]-3-[(2-propan-2-yl-4-pyridinyl)sulfonyl]urea |
|---|---|
| PubChem CID | 158547235 |
| Molecular Formula | C113H132N20O23S5 |
| Molecular Weight | 2298.75 g/mol |
| Exact Mass | 2296.84 |
| IUPAC Name | 1-[[2-[(dimethylamino)methyl]-4-pyridinyl]sulfonyl]-3-[5-(2-methoxy-4-pyridinyl)-2,3-dihydro-1H-inden-4-yl]urea;1-[[6-[(dimethylamino)methyl]-3-pyridinyl]sulfonyl]-3-[5-(2-methoxy-4-pyridinyl)-2,3-dihydro-1H-inden-4-yl]urea;1-[5-(2-methoxy-4-pyridinyl)-2,3-dihydro-1-benzofuran-4-yl]-3-(2-propan-2-yloxyethylsulfonyl)urea;1-[5-(2-methoxy-4-pyridinyl)-2,3-dihydro-1H-inden-4-yl]-3-(2-propan-2-yloxyethylsulfonyl)urea;1-[5-(2-methoxy-4-pyridinyl)-2,3-dihydro-1H-inden-4-yl]-3-[(2-propan-2-yl-4-pyridinyl)sulfonyl]urea |
| SMILES | COc1cc(-c2ccc3c(c2NC(=O)NS(=O)(=O)CCOC(C)C)CCC3)ccn1.COc1cc(-c2ccc3c(c2NC(=O)NS(=O)(=O)CCOC(C)C)CCO3)ccn1.COc1cc(-c2ccc3c(c2NC(=O)NS(=O)(=O)c2ccc(CN(C)C)nc2)CCC3)ccn1.COc1cc(-c2ccc3c(c2NC(=O)NS(=O)(=O)c2ccnc(C(C)C)c2)CCC3)ccn1.COc1cc(-c2ccc3c(c2NC(=O)NS(=O)(=O)c2ccnc(CN(C)C)c2)CCC3)ccn1 |
| InChI | InChI=1S/2C24H27N5O4S.C24H26N4O4S.C21H27N3O5S.C20H25N3O6S/c1-29(2)15-18-8-9-19(14-26-18)34(31,32)28-24(30)27-23-20-6-4-5-16(20)7-10-21(23)17-11-12-25-22(13-17)33-3;1-29(2)15-18-14-19(10-12-25-18)34(31,32)28-24(30)27-23-20-6-4-5-16(20)7-8-21(23)17-9-11-26-22(13-17)33-3;1-15(2)21-14-18(10-12-25-21)33(30,31)28-24(29)27-23-19-6-4-5-16(19)7-8-20(23)17-9-11-26-22(13-17)32-3;1-14(2)29-11-12-30(26,27)24-21(25)23-20-17-6-4-5-15(17)7-8-18(20)16-9-10-22-19(13-16)28-3;1-13(2)28-10-11-30(25,26)23-20(24)22-19-15(4-5-17-16(19)7-9-29-17)14-6-8-21-18(12-14)27-3/h2*7-14H,4-6,15H2,1-3H3,(H2,27,28,30);7-15H,4-6H2,1-3H3,(H2,27,28,29);7-10,13-14H,4-6,11-12H2,1-3H3,(H2,23,24,25);4-6,8,12-13H,7,9-11H2,1-3H3,(H2,22,23,24) |
| InChIKey | HPGSBCBLFTVEHV-UHFFFAOYSA-N |
| XLogP | 16.39 |
| TPSA | 559.79 Ų |
| H-Bond Donors | 10 |
| H-Bond Acceptors | 33 |
| Rotatable Bonds | 36 |
| Heavy Atoms | 161 |
| Complexity | — |
Lipinski Rule of Five
4 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 2298.75 |
| LogP ≤ 5 | 16.39 |
| H-Bond Donors ≤ 5 | 10 |
| H-Bond Acceptors ≤ 10 | 33 |
Frequently Asked Questions
What is the IUPAC name of 1-[[2-[(dimethylamino)methyl]-4-pyridinyl]sulfonyl]-3-[5-(2-methoxy-4-pyridinyl)-2,3-dihydro-1H-inden-4-yl]urea;1-[[6-[(dimethylamino)methyl]-3-pyridinyl]sulfonyl]-3-[5-(2-methoxy-4-pyridinyl)-2,3-dihydro-1H-inden-4-yl]urea;1-[5-(2-methoxy-4-pyridinyl)-2,3-dihydro-1-benzofuran-4-yl]-3-(2-propan-2-yloxyethylsulfonyl)urea;1-[5-(2-methoxy-4-pyridinyl)-2,3-dihydro-1H-inden-4-yl]-3-(2-propan-2-yloxyethylsulfonyl)urea;1-[5-(2-methoxy-4-pyridinyl)-2,3-dihydro-1H-inden-4-yl]-3-[(2-propan-2-yl-4-pyridinyl)sulfonyl]urea?
The IUPAC name of 1-[[2-[(dimethylamino)methyl]-4-pyridinyl]sulfonyl]-3-[5-(2-methoxy-4-pyridinyl)-2,3-dihydro-1H-inden-4-yl]urea;1-[[6-[(dimethylamino)methyl]-3-pyridinyl]sulfonyl]-3-[5-(2-methoxy-4-pyridinyl)-2,3-dihydro-1H-inden-4-yl]urea;1-[5-(2-methoxy-4-pyridinyl)-2,3-dihydro-1-benzofuran-4-yl]-3-(2-propan-2-yloxyethylsulfonyl)urea;1-[5-(2-methoxy-4-pyridinyl)-2,3-dihydro-1H-inden-4-yl]-3-(2-propan-2-yloxyethylsulfonyl)urea;1-[5-(2-methoxy-4-pyridinyl)-2,3-dihydro-1H-inden-4-yl]-3-[(2-propan-2-yl-4-pyridinyl)sulfonyl]urea (CID 158547235) is 1-[[2-[(dimethylamino)methyl]-4-pyridinyl]sulfonyl]-3-[5-(2-methoxy-4-pyridinyl)-2,3-dihydro-1H-inden-4-yl]urea;1-[[6-[(dimethylamino)methyl]-3-pyridinyl]sulfonyl]-3-[5-(2-methoxy-4-pyridinyl)-2,3-dihydro-1H-inden-4-yl]urea;1-[5-(2-methoxy-4-pyridinyl)-2,3-dihydro-1-benzofuran-4-yl]-3-(2-propan-2-yloxyethylsulfonyl)urea;1-[5-(2-methoxy-4-pyridinyl)-2,3-dihydro-1H-inden-4-yl]-3-(2-propan-2-yloxyethylsulfonyl)urea;1-[5-(2-methoxy-4-pyridinyl)-2,3-dihydro-1H-inden-4-yl]-3-[(2-propan-2-yl-4-pyridinyl)sulfonyl]urea.
What is the SMILES notation for 1-[[2-[(dimethylamino)methyl]-4-pyridinyl]sulfonyl]-3-[5-(2-methoxy-4-pyridinyl)-2,3-dihydro-1H-inden-4-yl]urea;1-[[6-[(dimethylamino)methyl]-3-pyridinyl]sulfonyl]-3-[5-(2-methoxy-4-pyridinyl)-2,3-dihydro-1H-inden-4-yl]urea;1-[5-(2-methoxy-4-pyridinyl)-2,3-dihydro-1-benzofuran-4-yl]-3-(2-propan-2-yloxyethylsulfonyl)urea;1-[5-(2-methoxy-4-pyridinyl)-2,3-dihydro-1H-inden-4-yl]-3-(2-propan-2-yloxyethylsulfonyl)urea;1-[5-(2-methoxy-4-pyridinyl)-2,3-dihydro-1H-inden-4-yl]-3-[(2-propan-2-yl-4-pyridinyl)sulfonyl]urea?
The canonical SMILES for 1-[[2-[(dimethylamino)methyl]-4-pyridinyl]sulfonyl]-3-[5-(2-methoxy-4-pyridinyl)-2,3-dihydro-1H-inden-4-yl]urea;1-[[6-[(dimethylamino)methyl]-3-pyridinyl]sulfonyl]-3-[5-(2-methoxy-4-pyridinyl)-2,3-dihydro-1H-inden-4-yl]urea;1-[5-(2-methoxy-4-pyridinyl)-2,3-dihydro-1-benzofuran-4-yl]-3-(2-propan-2-yloxyethylsulfonyl)urea;1-[5-(2-methoxy-4-pyridinyl)-2,3-dihydro-1H-inden-4-yl]-3-(2-propan-2-yloxyethylsulfonyl)urea;1-[5-(2-methoxy-4-pyridinyl)-2,3-dihydro-1H-inden-4-yl]-3-[(2-propan-2-yl-4-pyridinyl)sulfonyl]urea is COc1cc(-c2ccc3c(c2NC(=O)NS(=O)(=O)CCOC(C)C)CCC3)ccn1.COc1cc(-c2ccc3c(c2NC(=O)NS(=O)(=O)CCOC(C)C)CCO3)ccn1.COc1cc(-c2ccc3c(c2NC(=O)NS(=O)(=O)c2ccc(CN(C)C)nc2)CCC3)ccn1.COc1cc(-c2ccc3c(c2NC(=O)NS(=O)(=O)c2ccnc(C(C)C)c2)CCC3)ccn1.COc1cc(-c2ccc3c(c2NC(=O)NS(=O)(=O)c2ccnc(CN(C)C)c2)CCC3)ccn1.
What is the InChIKey of 1-[[2-[(dimethylamino)methyl]-4-pyridinyl]sulfonyl]-3-[5-(2-methoxy-4-pyridinyl)-2,3-dihydro-1H-inden-4-yl]urea;1-[[6-[(dimethylamino)methyl]-3-pyridinyl]sulfonyl]-3-[5-(2-methoxy-4-pyridinyl)-2,3-dihydro-1H-inden-4-yl]urea;1-[5-(2-methoxy-4-pyridinyl)-2,3-dihydro-1-benzofuran-4-yl]-3-(2-propan-2-yloxyethylsulfonyl)urea;1-[5-(2-methoxy-4-pyridinyl)-2,3-dihydro-1H-inden-4-yl]-3-(2-propan-2-yloxyethylsulfonyl)urea;1-[5-(2-methoxy-4-pyridinyl)-2,3-dihydro-1H-inden-4-yl]-3-[(2-propan-2-yl-4-pyridinyl)sulfonyl]urea?
The InChIKey is HPGSBCBLFTVEHV-UHFFFAOYSA-N. The full InChI is InChI=1S/2C24H27N5O4S.C24H26N4O4S.C21H27N3O5S.C20H25N3O6S/c1-29(2)15-18-8-9-19(14-26-18)34(31,32)28-24(30)27-23-20-6-4-5-16(20)7-10-21(23)17-11-12-25-22(13-17)33-3;1-29(2)15-18-14-19(10-12-25-18)34(31,32)28-24(30)27-23-20-6-4-5-16(20)7-8-21(23)17-9-11-26-22(13-17)33-3;1-15(2)21-14-18(10-12-25-21)33(30,31)28-24(29)27-23-19-6-4-5-16(19)7-8-20(23)17-9-11-26-22(13-17)32-3;1-14(2)29-11-12-30(26,27)24-21(25)23-20-17-6-4-5-15(17)7-8-18(20)16-9-10-22-19(13-16)28-3;1-13(2)28-10-11-30(25,26)23-20(24)22-19-15(4-5-17-16(19)7-9-29-17)14-6-8-21-18(12-14)27-3/h2*7-14H,4-6,15H2,1-3H3,(H2,27,28,30);7-15H,4-6H2,1-3H3,(H2,27,28,29);7-10,13-14H,4-6,11-12H2,1-3H3,(H2,23,24,25);4-6,8,12-13H,7,9-11H2,1-3H3,(H2,22,23,24).
What are the key properties of 1-[[2-[(dimethylamino)methyl]-4-pyridinyl]sulfonyl]-3-[5-(2-methoxy-4-pyridinyl)-2,3-dihydro-1H-inden-4-yl]urea;1-[[6-[(dimethylamino)methyl]-3-pyridinyl]sulfonyl]-3-[5-(2-methoxy-4-pyridinyl)-2,3-dihydro-1H-inden-4-yl]urea;1-[5-(2-methoxy-4-pyridinyl)-2,3-dihydro-1-benzofuran-4-yl]-3-(2-propan-2-yloxyethylsulfonyl)urea;1-[5-(2-methoxy-4-pyridinyl)-2,3-dihydro-1H-inden-4-yl]-3-(2-propan-2-yloxyethylsulfonyl)urea;1-[5-(2-methoxy-4-pyridinyl)-2,3-dihydro-1H-inden-4-yl]-3-[(2-propan-2-yl-4-pyridinyl)sulfonyl]urea?
1-[[2-[(dimethylamino)methyl]-4-pyridinyl]sulfonyl]-3-[5-(2-methoxy-4-pyridinyl)-2,3-dihydro-1H-inden-4-yl]urea;1-[[6-[(dimethylamino)methyl]-3-pyridinyl]sulfonyl]-3-[5-(2-methoxy-4-pyridinyl)-2,3-dihydro-1H-inden-4-yl]urea;1-[5-(2-methoxy-4-pyridinyl)-2,3-dihydro-1-benzofuran-4-yl]-3-(2-propan-2-yloxyethylsulfonyl)urea;1-[5-(2-methoxy-4-pyridinyl)-2,3-dihydro-1H-inden-4-yl]-3-(2-propan-2-yloxyethylsulfonyl)urea;1-[5-(2-methoxy-4-pyridinyl)-2,3-dihydro-1H-inden-4-yl]-3-[(2-propan-2-yl-4-pyridinyl)sulfonyl]urea has a molecular weight of 2298.75 g/mol, XLogP of 16.39, 36 rotatable bonds, 10 hydrogen bond donors, and 33 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[2-[(dimethylamino)methyl]-4-pyridinyl]sulfonyl]-3-[5-(2-methoxy-4-pyridinyl)-2,3-dihydro-1H-inden-4-yl]urea;1-[[6-[(dimethylamino)methyl]-3-pyridinyl]sulfonyl]-3-[5-(2-methoxy-4-pyridinyl)-2,3-dihydro-1H-inden-4-yl]urea;1-[5-(2-methoxy-4-pyridinyl)-2,3-dihydro-1-benzofuran-4-yl]-3-(2-propan-2-yloxyethylsulfonyl)urea;1-[5-(2-methoxy-4-pyridinyl)-2,3-dihydro-1H-inden-4-yl]-3-(2-propan-2-yloxyethylsulfonyl)urea;1-[5-(2-methoxy-4-pyridinyl)-2,3-dihydro-1H-inden-4-yl]-3-[(2-propan-2-yl-4-pyridinyl)sulfonyl]urea is sourced from PubChem (CID 158547235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).
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Sources
- PubChem CID 158547235 — identifiers, structure, computed properties (public domain)
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