1-[4-chloro-2,6-di(propan-2-yl)phenyl]-3-[3-(dimethylamino)propylsulfonyl]urea;1-[(1-ethylpiperidin-2-yl)methylsulfonyl]-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea;1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-[(1-propan-2-ylpiperidin-2-yl)methylsulfonyl]urea;1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-[(1-propan-2-ylpyrazol-3-yl)methylsulfonyl]urea;2-[2-(2-isocyano-4-pyridinyl)-4-methyl-6-propan-2-ylphenyl]-N-(pyridin-3-ylmethylsulfonyl)acetamide

C105H144ClN17O15S5 — CID 159333280

IUPAC1-[4-chloro-2,6-di(propan-2-yl)phenyl]-3-[3-(dimethylamino)propylsulfonyl]urea;1-[(1-ethylpiperidin-2-yl)methylsulfonyl]-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea;1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-[(1-propan-2-ylpiperidin-2-yl)methylsulfonyl]urea;1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-[(1-propan-2-ylpyrazol-3-yl)methylsulfonyl]urea;2-[2-(2-isocyano-4-pyridinyl)-4-methyl-6-propan-2-ylphenyl]-N-(pyridin-3-ylmethylsulfonyl)acetamide
SMILESCC(C)N1CCCCC1CS(=O)(=O)NC(=O)Nc1c2c(cc3c1CCC3)CCC2.CC(C)c1cc(Cl)cc(C(C)C)c1NC(=O)NS(=O)(=O)CCCN(C)C.CC(C)n1ccc(CS(=O)(=O)NC(=O)Nc2c3c(cc4c2CCC4)CCC3)n1.CCN1CCCCC1CS(=O)(=O)NC(=O)Nc1c2c(cc3c1CCC3)CCC2.[C-]#[N+]c1cc(-c2cc(C)cc(C(C)C)c2CC(=O)NS(=O)(=O)Cc2cccnc2)ccn1
InChIInChI=1S/C24H24N4O3S.C22H33N3O3S.C21H31N3O3S.C20H26N4O3S.C18H30ClN3O3S/c1-16(2)20-10-17(3)11-21(19-7-9-27-23(12-19)25-4)22(20)13-24(29)28-32(30,31)15-18-6-5-8-26-14-18;1-15(2)25-12-4-3-9-18(25)14-29(27,28)24-22(26)23-21-19-10-5-7-16(19)13-17-8-6-11-20(17)21;1-2-24-12-4-3-9-17(24)14-28(26,27)23-21(25)22-20-18-10-5-7-15(18)13-16-8-6-11-19(16)20;1-13(2)24-10-9-16(22-24)12-28(26,27)23-20(25)21-19-17-7-3-5-14(17)11-15-6-4-8-18(15)19;1-12(2)15-10-14(19)11-16(13(3)4)17(15)20-18(23)21-26(24,25)9-7-8-22(5)6/h5-12,14,16H,13,15H2,1-3H3,(H,28,29);13,15,18H,3-12,14H2,1-2H3,(H2,23,24,26);13,17H,2-12,14H2,1H3,(H2,22,23,25);9-11,13H,3-8,12H2,1-2H3,(H2,21,23,25);10-13H,7-9H2,1-6H3,(H2,20,21,23)
InChIKeyLFFJDUXCNNAUDO-UHFFFAOYSA-N
MW2080.20 g/mol
LogP17.77
Rot. Bonds30

About 1-[4-chloro-2,6-di(propan-2-yl)phenyl]-3-[3-(dimethylamino)propylsulfonyl]urea;1-[(1-ethylpiperidin-2-yl)methylsulfonyl]-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea;1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-[(1-propan-2-ylpiperidin-2-yl)methylsulfonyl]urea;1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-[(1-propan-2-ylpyrazol-3-yl)methylsulfonyl]urea;2-[2-(2-isocyano-4-pyridinyl)-4-methyl-6-propan-2-ylphenyl]-N-(pyridin-3-ylmethylsulfonyl)acetamide

1-[4-chloro-2,6-di(propan-2-yl)phenyl]-3-[3-(dimethylamino)propylsulfonyl]urea;1-[(1-ethylpiperidin-2-yl)methylsulfonyl]-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea;1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-[(1-propan-2-ylpiperidin-2-yl)methylsulfonyl]urea;1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-[(1-propan-2-ylpyrazol-3-yl)methylsulfonyl]urea;2-[2-(2-isocyano-4-pyridinyl)-4-methyl-6-propan-2-ylphenyl]-N-(pyridin-3-ylmethylsulfonyl)acetamide (PubChem CID 159333280) has the molecular formula C105H144ClN17O15S5 and a molecular weight of 2080.20 g/mol. Its IUPAC name is 1-[4-chloro-2,6-di(propan-2-yl)phenyl]-3-[3-(dimethylamino)propylsulfonyl]urea;1-[(1-ethylpiperidin-2-yl)methylsulfonyl]-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea;1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-[(1-propan-2-ylpiperidin-2-yl)methylsulfonyl]urea;1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-[(1-propan-2-ylpyrazol-3-yl)methylsulfonyl]urea;2-[2-(2-isocyano-4-pyridinyl)-4-methyl-6-propan-2-ylphenyl]-N-(pyridin-3-ylmethylsulfonyl)acetamide.

Molecular Properties

Compound Name1-[4-chloro-2,6-di(propan-2-yl)phenyl]-3-[3-(dimethylamino)propylsulfonyl]urea;1-[(1-ethylpiperidin-2-yl)methylsulfonyl]-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea;1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-[(1-propan-2-ylpiperidin-2-yl)methylsulfonyl]urea;1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-[(1-propan-2-ylpyrazol-3-yl)methylsulfonyl]urea;2-[2-(2-isocyano-4-pyridinyl)-4-methyl-6-propan-2-ylphenyl]-N-(pyridin-3-ylmethylsulfonyl)acetamide
PubChem CID159333280
Molecular FormulaC105H144ClN17O15S5
Molecular Weight2080.20 g/mol
Exact Mass2077.93
IUPAC Name1-[4-chloro-2,6-di(propan-2-yl)phenyl]-3-[3-(dimethylamino)propylsulfonyl]urea;1-[(1-ethylpiperidin-2-yl)methylsulfonyl]-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea;1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-[(1-propan-2-ylpiperidin-2-yl)methylsulfonyl]urea;1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-[(1-propan-2-ylpyrazol-3-yl)methylsulfonyl]urea;2-[2-(2-isocyano-4-pyridinyl)-4-methyl-6-propan-2-ylphenyl]-N-(pyridin-3-ylmethylsulfonyl)acetamide
SMILESCC(C)N1CCCCC1CS(=O)(=O)NC(=O)Nc1c2c(cc3c1CCC3)CCC2.CC(C)c1cc(Cl)cc(C(C)C)c1NC(=O)NS(=O)(=O)CCCN(C)C.CC(C)n1ccc(CS(=O)(=O)NC(=O)Nc2c3c(cc4c2CCC4)CCC3)n1.CCN1CCCCC1CS(=O)(=O)NC(=O)Nc1c2c(cc3c1CCC3)CCC2.[C-]#[N+]c1cc(-c2cc(C)cc(C(C)C)c2CC(=O)NS(=O)(=O)Cc2cccnc2)ccn1
InChIInChI=1S/C24H24N4O3S.C22H33N3O3S.C21H31N3O3S.C20H26N4O3S.C18H30ClN3O3S/c1-16(2)20-10-17(3)11-21(19-7-9-27-23(12-19)25-4)22(20)13-24(29)28-32(30,31)15-18-6-5-8-26-14-18;1-15(2)25-12-4-3-9-18(25)14-29(27,28)24-22(26)23-21-19-10-5-7-16(19)13-17-8-6-11-20(17)21;1-2-24-12-4-3-9-17(24)14-28(26,27)23-21(25)22-20-18-10-5-7-15(18)13-16-8-6-11-19(16)20;1-13(2)24-10-9-16(22-24)12-28(26,27)23-20(25)21-19-17-7-3-5-14(17)11-15-6-4-8-18(15)19;1-12(2)15-10-14(19)11-16(13(3)4)17(15)20-18(23)21-26(24,25)9-7-8-22(5)6/h5-12,14,16H,13,15H2,1-3H3,(H,28,29);13,15,18H,3-12,14H2,1-2H3,(H2,23,24,26);13,17H,2-12,14H2,1H3,(H2,22,23,25);9-11,13H,3-8,12H2,1-2H3,(H2,21,23,25);10-13H,7-9H2,1-6H3,(H2,20,21,23)
InChIKeyLFFJDUXCNNAUDO-UHFFFAOYSA-N
XLogP17.77
TPSA422.00 Ų
H-Bond Donors9
H-Bond Acceptors22
Rotatable Bonds30
Heavy Atoms143
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002080.20
LogP ≤ 517.77
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1022

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

Analyze 1-[4-chloro-2,6-di(propan-2-yl)phenyl]-3-[3-(dimethylamino)propylsulfonyl]urea;1-[(1-ethylpiperidin-2-yl)methylsulfonyl]-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea;1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-[(1-propan-2-ylpiperidin-2-yl)methylsulfonyl]urea;1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-[(1-propan-2-ylpyrazol-3-yl)methylsulfonyl]urea;2-[2-(2-isocyano-4-pyridinyl)-4-methyl-6-propan-2-ylphenyl]-N-(pyridin-3-ylmethylsulfonyl)acetamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[4-chloro-2,6-di(propan-2-yl)phenyl]-3-[3-(dimethylamino)propylsulfonyl]urea;1-[(1-ethylpiperidin-2-yl)methylsulfonyl]-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea;1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-[(1-propan-2-ylpiperidin-2-yl)methylsulfonyl]urea;1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-[(1-propan-2-ylpyrazol-3-yl)methylsulfonyl]urea;2-[2-(2-isocyano-4-pyridinyl)-4-methyl-6-propan-2-ylphenyl]-N-(pyridin-3-ylmethylsulfonyl)acetamide?
The IUPAC name of 1-[4-chloro-2,6-di(propan-2-yl)phenyl]-3-[3-(dimethylamino)propylsulfonyl]urea;1-[(1-ethylpiperidin-2-yl)methylsulfonyl]-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea;1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-[(1-propan-2-ylpiperidin-2-yl)methylsulfonyl]urea;1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-[(1-propan-2-ylpyrazol-3-yl)methylsulfonyl]urea;2-[2-(2-isocyano-4-pyridinyl)-4-methyl-6-propan-2-ylphenyl]-N-(pyridin-3-ylmethylsulfonyl)acetamide (CID 159333280) is 1-[4-chloro-2,6-di(propan-2-yl)phenyl]-3-[3-(dimethylamino)propylsulfonyl]urea;1-[(1-ethylpiperidin-2-yl)methylsulfonyl]-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea;1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-[(1-propan-2-ylpiperidin-2-yl)methylsulfonyl]urea;1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-[(1-propan-2-ylpyrazol-3-yl)methylsulfonyl]urea;2-[2-(2-isocyano-4-pyridinyl)-4-methyl-6-propan-2-ylphenyl]-N-(pyridin-3-ylmethylsulfonyl)acetamide.
What is the SMILES notation for 1-[4-chloro-2,6-di(propan-2-yl)phenyl]-3-[3-(dimethylamino)propylsulfonyl]urea;1-[(1-ethylpiperidin-2-yl)methylsulfonyl]-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea;1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-[(1-propan-2-ylpiperidin-2-yl)methylsulfonyl]urea;1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-[(1-propan-2-ylpyrazol-3-yl)methylsulfonyl]urea;2-[2-(2-isocyano-4-pyridinyl)-4-methyl-6-propan-2-ylphenyl]-N-(pyridin-3-ylmethylsulfonyl)acetamide?
The canonical SMILES for 1-[4-chloro-2,6-di(propan-2-yl)phenyl]-3-[3-(dimethylamino)propylsulfonyl]urea;1-[(1-ethylpiperidin-2-yl)methylsulfonyl]-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea;1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-[(1-propan-2-ylpiperidin-2-yl)methylsulfonyl]urea;1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-[(1-propan-2-ylpyrazol-3-yl)methylsulfonyl]urea;2-[2-(2-isocyano-4-pyridinyl)-4-methyl-6-propan-2-ylphenyl]-N-(pyridin-3-ylmethylsulfonyl)acetamide is CC(C)N1CCCCC1CS(=O)(=O)NC(=O)Nc1c2c(cc3c1CCC3)CCC2.CC(C)c1cc(Cl)cc(C(C)C)c1NC(=O)NS(=O)(=O)CCCN(C)C.CC(C)n1ccc(CS(=O)(=O)NC(=O)Nc2c3c(cc4c2CCC4)CCC3)n1.CCN1CCCCC1CS(=O)(=O)NC(=O)Nc1c2c(cc3c1CCC3)CCC2.[C-]#[N+]c1cc(-c2cc(C)cc(C(C)C)c2CC(=O)NS(=O)(=O)Cc2cccnc2)ccn1.
What is the InChIKey of 1-[4-chloro-2,6-di(propan-2-yl)phenyl]-3-[3-(dimethylamino)propylsulfonyl]urea;1-[(1-ethylpiperidin-2-yl)methylsulfonyl]-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea;1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-[(1-propan-2-ylpiperidin-2-yl)methylsulfonyl]urea;1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-[(1-propan-2-ylpyrazol-3-yl)methylsulfonyl]urea;2-[2-(2-isocyano-4-pyridinyl)-4-methyl-6-propan-2-ylphenyl]-N-(pyridin-3-ylmethylsulfonyl)acetamide?
The InChIKey is LFFJDUXCNNAUDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24N4O3S.C22H33N3O3S.C21H31N3O3S.C20H26N4O3S.C18H30ClN3O3S/c1-16(2)20-10-17(3)11-21(19-7-9-27-23(12-19)25-4)22(20)13-24(29)28-32(30,31)15-18-6-5-8-26-14-18;1-15(2)25-12-4-3-9-18(25)14-29(27,28)24-22(26)23-21-19-10-5-7-16(19)13-17-8-6-11-20(17)21;1-2-24-12-4-3-9-17(24)14-28(26,27)23-21(25)22-20-18-10-5-7-15(18)13-16-8-6-11-19(16)20;1-13(2)24-10-9-16(22-24)12-28(26,27)23-20(25)21-19-17-7-3-5-14(17)11-15-6-4-8-18(15)19;1-12(2)15-10-14(19)11-16(13(3)4)17(15)20-18(23)21-26(24,25)9-7-8-22(5)6/h5-12,14,16H,13,15H2,1-3H3,(H,28,29);13,15,18H,3-12,14H2,1-2H3,(H2,23,24,26);13,17H,2-12,14H2,1H3,(H2,22,23,25);9-11,13H,3-8,12H2,1-2H3,(H2,21,23,25);10-13H,7-9H2,1-6H3,(H2,20,21,23).
What are the key properties of 1-[4-chloro-2,6-di(propan-2-yl)phenyl]-3-[3-(dimethylamino)propylsulfonyl]urea;1-[(1-ethylpiperidin-2-yl)methylsulfonyl]-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea;1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-[(1-propan-2-ylpiperidin-2-yl)methylsulfonyl]urea;1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-[(1-propan-2-ylpyrazol-3-yl)methylsulfonyl]urea;2-[2-(2-isocyano-4-pyridinyl)-4-methyl-6-propan-2-ylphenyl]-N-(pyridin-3-ylmethylsulfonyl)acetamide?
1-[4-chloro-2,6-di(propan-2-yl)phenyl]-3-[3-(dimethylamino)propylsulfonyl]urea;1-[(1-ethylpiperidin-2-yl)methylsulfonyl]-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea;1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-[(1-propan-2-ylpiperidin-2-yl)methylsulfonyl]urea;1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-[(1-propan-2-ylpyrazol-3-yl)methylsulfonyl]urea;2-[2-(2-isocyano-4-pyridinyl)-4-methyl-6-propan-2-ylphenyl]-N-(pyridin-3-ylmethylsulfonyl)acetamide has a molecular weight of 2080.20 g/mol, XLogP of 17.77, 30 rotatable bonds, 9 hydrogen bond donors, and 22 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-chloro-2,6-di(propan-2-yl)phenyl]-3-[3-(dimethylamino)propylsulfonyl]urea;1-[(1-ethylpiperidin-2-yl)methylsulfonyl]-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea;1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-[(1-propan-2-ylpiperidin-2-yl)methylsulfonyl]urea;1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-[(1-propan-2-ylpyrazol-3-yl)methylsulfonyl]urea;2-[2-(2-isocyano-4-pyridinyl)-4-methyl-6-propan-2-ylphenyl]-N-(pyridin-3-ylmethylsulfonyl)acetamide is sourced from PubChem (CID 159333280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).