6-tert-butylsulfonyl-4-[(5-chloro-3-pyridinyl)amino]-8-methylquinoline-3-carboxamide;4-[(5-chloro-3-pyridinyl)amino]-8-methyl-6-propylsulfonylquinoline-3-carboxamide
C39H40Cl2N8O6S2 — CID 69498744
Data last refreshed: (MolForge compound catalog, from PubChem)
IUPAC6-tert-butylsulfonyl-4-[(5-chloro-3-pyridinyl)amino]-8-methylquinoline-3-carboxamide;4-[(5-chloro-3-pyridinyl)amino]-8-methyl-6-propylsulfonylquinoline-3-carboxamide
SMILESCCCS(=O)(=O)c1cc(C)c2ncc(C(N)=O)c(Nc3cncc(Cl)c3)c2c1.Cc1cc(S(=O)(=O)C(C)(C)C)cc2c(Nc3cncc(Cl)c3)c(C(N)=O)cnc12
InChIInChI=1S/C20H21ClN4O3S.C19H19ClN4O3S/c1-11-5-14(29(27,28)20(2,3)4)7-15-17(11)24-10-16(19(22)26)18(15)25-13-6-12(21)8-23-9-13;1-3-4-28(26,27)14-5-11(2)17-15(7-14)18(16(10-23-17)19(21)25)24-13-6-12(20)8-22-9-13/h5-10H,1-4H3,(H2,22,26)(H,24,25);5-10H,3-4H2,1-2H3,(H2,21,25)(H,23,24)
InChIKeyRKDLJSHPDTYHLC-UHFFFAOYSA-N
MW851.84 g/mol
LogP7.62
Rot. Bonds10
About 6-tert-butylsulfonyl-4-[(5-chloro-3-pyridinyl)amino]-8-methylquinoline-3-carboxamide;4-[(5-chloro-3-pyridinyl)amino]-8-methyl-6-propylsulfonylquinoline-3-carboxamide
6-tert-butylsulfonyl-4-[(5-chloro-3-pyridinyl)amino]-8-methylquinoline-3-carboxamide;4-[(5-chloro-3-pyridinyl)amino]-8-methyl-6-propylsulfonylquinoline-3-carboxamide (PubChem CID 69498744) has the molecular formula C39H40Cl2N8O6S2 and a molecular weight of 851.84 g/mol. Its IUPAC name is 6-tert-butylsulfonyl-4-[(5-chloro-3-pyridinyl)amino]-8-methylquinoline-3-carboxamide;4-[(5-chloro-3-pyridinyl)amino]-8-methyl-6-propylsulfonylquinoline-3-carboxamide.
Molecular Properties
| Compound Name | 6-tert-butylsulfonyl-4-[(5-chloro-3-pyridinyl)amino]-8-methylquinoline-3-carboxamide;4-[(5-chloro-3-pyridinyl)amino]-8-methyl-6-propylsulfonylquinoline-3-carboxamide |
|---|---|
| PubChem CID | 69498744 |
| Molecular Formula | C39H40Cl2N8O6S2 |
| Molecular Weight | 851.84 g/mol |
| Exact Mass | 850.19 |
| IUPAC Name | 6-tert-butylsulfonyl-4-[(5-chloro-3-pyridinyl)amino]-8-methylquinoline-3-carboxamide;4-[(5-chloro-3-pyridinyl)amino]-8-methyl-6-propylsulfonylquinoline-3-carboxamide |
| SMILES | CCCS(=O)(=O)c1cc(C)c2ncc(C(N)=O)c(Nc3cncc(Cl)c3)c2c1.Cc1cc(S(=O)(=O)C(C)(C)C)cc2c(Nc3cncc(Cl)c3)c(C(N)=O)cnc12 |
| InChI | InChI=1S/C20H21ClN4O3S.C19H19ClN4O3S/c1-11-5-14(29(27,28)20(2,3)4)7-15-17(11)24-10-16(19(22)26)18(15)25-13-6-12(21)8-23-9-13;1-3-4-28(26,27)14-5-11(2)17-15(7-14)18(16(10-23-17)19(21)25)24-13-6-12(20)8-22-9-13/h5-10H,1-4H3,(H2,22,26)(H,24,25);5-10H,3-4H2,1-2H3,(H2,21,25)(H,23,24) |
| InChIKey | RKDLJSHPDTYHLC-UHFFFAOYSA-N |
| XLogP | 7.62 |
| TPSA | 230.08 Ų |
| H-Bond Donors | 4 |
| H-Bond Acceptors | 12 |
| Rotatable Bonds | 10 |
| Heavy Atoms | 57 |
| Complexity | — |
Lipinski Rule of Five
3 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 851.84 |
| LogP ≤ 5 | 7.62 |
| H-Bond Donors ≤ 5 | 4 |
| H-Bond Acceptors ≤ 10 | 12 |
Frequently Asked Questions
What is the IUPAC name of 6-tert-butylsulfonyl-4-[(5-chloro-3-pyridinyl)amino]-8-methylquinoline-3-carboxamide;4-[(5-chloro-3-pyridinyl)amino]-8-methyl-6-propylsulfonylquinoline-3-carboxamide?
The IUPAC name of 6-tert-butylsulfonyl-4-[(5-chloro-3-pyridinyl)amino]-8-methylquinoline-3-carboxamide;4-[(5-chloro-3-pyridinyl)amino]-8-methyl-6-propylsulfonylquinoline-3-carboxamide (CID 69498744) is 6-tert-butylsulfonyl-4-[(5-chloro-3-pyridinyl)amino]-8-methylquinoline-3-carboxamide;4-[(5-chloro-3-pyridinyl)amino]-8-methyl-6-propylsulfonylquinoline-3-carboxamide.
What is the SMILES notation for 6-tert-butylsulfonyl-4-[(5-chloro-3-pyridinyl)amino]-8-methylquinoline-3-carboxamide;4-[(5-chloro-3-pyridinyl)amino]-8-methyl-6-propylsulfonylquinoline-3-carboxamide?
The canonical SMILES for 6-tert-butylsulfonyl-4-[(5-chloro-3-pyridinyl)amino]-8-methylquinoline-3-carboxamide;4-[(5-chloro-3-pyridinyl)amino]-8-methyl-6-propylsulfonylquinoline-3-carboxamide is CCCS(=O)(=O)c1cc(C)c2ncc(C(N)=O)c(Nc3cncc(Cl)c3)c2c1.Cc1cc(S(=O)(=O)C(C)(C)C)cc2c(Nc3cncc(Cl)c3)c(C(N)=O)cnc12.
What is the InChIKey of 6-tert-butylsulfonyl-4-[(5-chloro-3-pyridinyl)amino]-8-methylquinoline-3-carboxamide;4-[(5-chloro-3-pyridinyl)amino]-8-methyl-6-propylsulfonylquinoline-3-carboxamide?
The InChIKey is RKDLJSHPDTYHLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21ClN4O3S.C19H19ClN4O3S/c1-11-5-14(29(27,28)20(2,3)4)7-15-17(11)24-10-16(19(22)26)18(15)25-13-6-12(21)8-23-9-13;1-3-4-28(26,27)14-5-11(2)17-15(7-14)18(16(10-23-17)19(21)25)24-13-6-12(20)8-22-9-13/h5-10H,1-4H3,(H2,22,26)(H,24,25);5-10H,3-4H2,1-2H3,(H2,21,25)(H,23,24).
What are the key properties of 6-tert-butylsulfonyl-4-[(5-chloro-3-pyridinyl)amino]-8-methylquinoline-3-carboxamide;4-[(5-chloro-3-pyridinyl)amino]-8-methyl-6-propylsulfonylquinoline-3-carboxamide?
6-tert-butylsulfonyl-4-[(5-chloro-3-pyridinyl)amino]-8-methylquinoline-3-carboxamide;4-[(5-chloro-3-pyridinyl)amino]-8-methyl-6-propylsulfonylquinoline-3-carboxamide has a molecular weight of 851.84 g/mol, XLogP of 7.62, 10 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 6-tert-butylsulfonyl-4-[(5-chloro-3-pyridinyl)amino]-8-methylquinoline-3-carboxamide;4-[(5-chloro-3-pyridinyl)amino]-8-methyl-6-propylsulfonylquinoline-3-carboxamide is sourced from PubChem (CID 69498744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).
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Sources
- PubChem CID 69498744 — identifiers, structure, computed properties (public domain)
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