2-[(4-methoxyphenyl)methyl-[4-[[(1S,2R)-2-methylcyclohexyl]sulfamoyl]phenyl]sulfonylamino]-N-phenylacetamide

C29H35N3O6S2 — CID 98104564

IUPAC2-[(4-methoxyphenyl)methyl-[4-[[(1S,2R)-2-methylcyclohexyl]sulfamoyl]phenyl]sulfonylamino]-N-phenylacetamide
SMILESCOc1ccc(CN(CC(=O)Nc2ccccc2)S(=O)(=O)c2ccc(S(=O)(=O)N[C@H]3CCCC[C@H]3C)cc2)cc1
InChIInChI=1S/C29H35N3O6S2/c1-22-8-6-7-11-28(22)31-39(34,35)26-16-18-27(19-17-26)40(36,37)32(20-23-12-14-25(38-2)15-13-23)21-29(33)30-24-9-4-3-5-10-24/h3-5,9-10,12-19,22,28,31H,6-8,11,20-21H2,1-2H3,(H,30,33)/t22-,28+/m1/s1
InChIKeyQPIXKOSYXWLHHW-DFHRPNOPSA-N
MW585.75 g/mol
LogP4.38
Rot. Bonds11

About 2-[(4-methoxyphenyl)methyl-[4-[[(1S,2R)-2-methylcyclohexyl]sulfamoyl]phenyl]sulfonylamino]-N-phenylacetamide

2-[(4-methoxyphenyl)methyl-[4-[[(1S,2R)-2-methylcyclohexyl]sulfamoyl]phenyl]sulfonylamino]-N-phenylacetamide (PubChem CID 98104564) has the molecular formula C29H35N3O6S2 and a molecular weight of 585.75 g/mol. Its IUPAC name is 2-[(4-methoxyphenyl)methyl-[4-[[(1S,2R)-2-methylcyclohexyl]sulfamoyl]phenyl]sulfonylamino]-N-phenylacetamide.

Molecular Properties

Compound Name2-[(4-methoxyphenyl)methyl-[4-[[(1S,2R)-2-methylcyclohexyl]sulfamoyl]phenyl]sulfonylamino]-N-phenylacetamide
PubChem CID98104564
Molecular FormulaC29H35N3O6S2
Molecular Weight585.75 g/mol
Exact Mass585.20
IUPAC Name2-[(4-methoxyphenyl)methyl-[4-[[(1S,2R)-2-methylcyclohexyl]sulfamoyl]phenyl]sulfonylamino]-N-phenylacetamide
SMILESCOc1ccc(CN(CC(=O)Nc2ccccc2)S(=O)(=O)c2ccc(S(=O)(=O)N[C@H]3CCCC[C@H]3C)cc2)cc1
InChIInChI=1S/C29H35N3O6S2/c1-22-8-6-7-11-28(22)31-39(34,35)26-16-18-27(19-17-26)40(36,37)32(20-23-12-14-25(38-2)15-13-23)21-29(33)30-24-9-4-3-5-10-24/h3-5,9-10,12-19,22,28,31H,6-8,11,20-21H2,1-2H3,(H,30,33)/t22-,28+/m1/s1
InChIKeyQPIXKOSYXWLHHW-DFHRPNOPSA-N
XLogP4.38
TPSA121.88 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500585.75
LogP ≤ 54.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

2-[1,3-benzodioxol-5-ylmethyl-[4-[[(1S,2R)-2-methylcyclohexyl]sulfamoyl]phenyl]sulfonylamino]-N-phenylacetamide
CID 98104576
2-[[4-[cyclohexyl(methyl)sulfamoyl]phenyl]sulfonyl-[(4-methoxyphenyl)methyl]amino]-N-phenylacetamide
CID 3202163
2-[[4-(cyclohexylsulfamoyl)phenyl]sulfonyl-[(4-fluorophenyl)methyl]amino]-N-phenylacetamide
CID 3202155
2-[(4-chlorophenyl)methyl-(4-chlorophenyl)sulfonylamino]-N-(4-methoxyphenyl)acetamide
CID 126012291
2-[(4-methoxyphenyl)methyl-pyridin-3-ylsulfonylamino]-N-phenylacetamide
CID 42111350
2-[benzyl-(4-methoxyphenyl)sulfonylamino]-N-[4-(trifluoromethyl)phenyl]acetamide
CID 126086784
2-[(4-chlorophenyl)sulfonyl-[(4-methylphenyl)methyl]amino]-N-(4-methoxyphenyl)acetamide
CID 3474931
2-[benzenesulfonyl-[(4-methylphenyl)methyl]amino]-N-(3-methoxyphenyl)acetamide
CID 126011407
N-(4-methoxyphenyl)-2-[(3-methylphenyl)methyl-(4-methylphenyl)sulfonylamino]acetamide
CID 126070178
N-[4-[[benzenesulfonyl-[(4-methoxyphenyl)methyl]amino]methyl]phenyl]acetamide
CID 141361158
N-(4-methoxyphenyl)-2-[(4-methoxyphenyl)methyl-pyridin-3-ylsulfonylamino]acetamide
CID 42111351
2-[benzyl-(4-methoxyphenyl)sulfonylamino]acetic acid
CID 718840

Frequently Asked Questions

What is the IUPAC name of 2-[(4-methoxyphenyl)methyl-[4-[[(1S,2R)-2-methylcyclohexyl]sulfamoyl]phenyl]sulfonylamino]-N-phenylacetamide?
The IUPAC name of 2-[(4-methoxyphenyl)methyl-[4-[[(1S,2R)-2-methylcyclohexyl]sulfamoyl]phenyl]sulfonylamino]-N-phenylacetamide (CID 98104564) is 2-[(4-methoxyphenyl)methyl-[4-[[(1S,2R)-2-methylcyclohexyl]sulfamoyl]phenyl]sulfonylamino]-N-phenylacetamide.
What is the SMILES notation for 2-[(4-methoxyphenyl)methyl-[4-[[(1S,2R)-2-methylcyclohexyl]sulfamoyl]phenyl]sulfonylamino]-N-phenylacetamide?
The canonical SMILES for 2-[(4-methoxyphenyl)methyl-[4-[[(1S,2R)-2-methylcyclohexyl]sulfamoyl]phenyl]sulfonylamino]-N-phenylacetamide is COc1ccc(CN(CC(=O)Nc2ccccc2)S(=O)(=O)c2ccc(S(=O)(=O)N[C@H]3CCCC[C@H]3C)cc2)cc1.
What is the InChIKey of 2-[(4-methoxyphenyl)methyl-[4-[[(1S,2R)-2-methylcyclohexyl]sulfamoyl]phenyl]sulfonylamino]-N-phenylacetamide?
The InChIKey is QPIXKOSYXWLHHW-DFHRPNOPSA-N. The full InChI is InChI=1S/C29H35N3O6S2/c1-22-8-6-7-11-28(22)31-39(34,35)26-16-18-27(19-17-26)40(36,37)32(20-23-12-14-25(38-2)15-13-23)21-29(33)30-24-9-4-3-5-10-24/h3-5,9-10,12-19,22,28,31H,6-8,11,20-21H2,1-2H3,(H,30,33)/t22-,28+/m1/s1.
What are the key properties of 2-[(4-methoxyphenyl)methyl-[4-[[(1S,2R)-2-methylcyclohexyl]sulfamoyl]phenyl]sulfonylamino]-N-phenylacetamide?
2-[(4-methoxyphenyl)methyl-[4-[[(1S,2R)-2-methylcyclohexyl]sulfamoyl]phenyl]sulfonylamino]-N-phenylacetamide has a molecular weight of 585.75 g/mol, XLogP of 4.38, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-methoxyphenyl)methyl-[4-[[(1S,2R)-2-methylcyclohexyl]sulfamoyl]phenyl]sulfonylamino]-N-phenylacetamide is sourced from PubChem (CID 98104564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).