2-[1,3-benzodioxol-5-ylmethyl-[4-[[(1S,2R)-2-methylcyclohexyl]sulfamoyl]phenyl]sulfonylamino]-N-phenylacetamide

C29H33N3O7S2 — CID 98104576

IUPAC2-[1,3-benzodioxol-5-ylmethyl-[4-[[(1S,2R)-2-methylcyclohexyl]sulfamoyl]phenyl]sulfonylamino]-N-phenylacetamide
SMILESC[C@@H]1CCCC[C@@H]1NS(=O)(=O)c1ccc(S(=O)(=O)N(CC(=O)Nc2ccccc2)Cc2ccc3c(c2)OCO3)cc1
InChIInChI=1S/C29H33N3O7S2/c1-21-7-5-6-10-26(21)31-40(34,35)24-12-14-25(15-13-24)41(36,37)32(19-29(33)30-23-8-3-2-4-9-23)18-22-11-16-27-28(17-22)39-20-38-27/h2-4,8-9,11-17,21,26,31H,5-7,10,18-20H2,1H3,(H,30,33)/t21-,26+/m1/s1
InChIKeyDHPPPXJQVVKOCJ-RLWLMLJZSA-N
MW599.73 g/mol
LogP4.10
Rot. Bonds10

About 2-[1,3-benzodioxol-5-ylmethyl-[4-[[(1S,2R)-2-methylcyclohexyl]sulfamoyl]phenyl]sulfonylamino]-N-phenylacetamide

2-[1,3-benzodioxol-5-ylmethyl-[4-[[(1S,2R)-2-methylcyclohexyl]sulfamoyl]phenyl]sulfonylamino]-N-phenylacetamide (PubChem CID 98104576) has the molecular formula C29H33N3O7S2 and a molecular weight of 599.73 g/mol. Its IUPAC name is 2-[1,3-benzodioxol-5-ylmethyl-[4-[[(1S,2R)-2-methylcyclohexyl]sulfamoyl]phenyl]sulfonylamino]-N-phenylacetamide.

Molecular Properties

Compound Name2-[1,3-benzodioxol-5-ylmethyl-[4-[[(1S,2R)-2-methylcyclohexyl]sulfamoyl]phenyl]sulfonylamino]-N-phenylacetamide
PubChem CID98104576
Molecular FormulaC29H33N3O7S2
Molecular Weight599.73 g/mol
Exact Mass599.18
IUPAC Name2-[1,3-benzodioxol-5-ylmethyl-[4-[[(1S,2R)-2-methylcyclohexyl]sulfamoyl]phenyl]sulfonylamino]-N-phenylacetamide
SMILESC[C@@H]1CCCC[C@@H]1NS(=O)(=O)c1ccc(S(=O)(=O)N(CC(=O)Nc2ccccc2)Cc2ccc3c(c2)OCO3)cc1
InChIInChI=1S/C29H33N3O7S2/c1-21-7-5-6-10-26(21)31-40(34,35)24-12-14-25(15-13-24)41(36,37)32(19-29(33)30-23-8-3-2-4-9-23)18-22-11-16-27-28(17-22)39-20-38-27/h2-4,8-9,11-17,21,26,31H,5-7,10,18-20H2,1H3,(H,30,33)/t21-,26+/m1/s1
InChIKeyDHPPPXJQVVKOCJ-RLWLMLJZSA-N
XLogP4.10
TPSA131.11 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500599.73
LogP ≤ 54.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

2-[(4-methoxyphenyl)methyl-[4-[[(1S,2R)-2-methylcyclohexyl]sulfamoyl]phenyl]sulfonylamino]-N-phenylacetamide
CID 98104564
2-[[4-(cyclohexylsulfamoyl)phenyl]sulfonyl-[(4-fluorophenyl)methyl]amino]-N-phenylacetamide
CID 3202155
N-(1,3-benzodioxol-5-yl)-2-[(3-methylphenyl)methyl-(4-methylphenyl)sulfonylamino]acetamide
CID 126069698
2-[benzenesulfonyl(benzyl)amino]-N-(1,3-benzodioxol-5-ylmethyl)acetamide
CID 21380257
2-[1,3-benzodioxol-5-ylmethyl(methylsulfonyl)amino]-N-(4-ethylphenyl)acetamide
CID 113151399
2-[[4-[cyclohexyl(methyl)sulfamoyl]phenyl]sulfonyl-[(4-methoxyphenyl)methyl]amino]-N-phenylacetamide
CID 3202163
2-[[4-[(2S)-2-ethylpiperidin-1-yl]sulfonylphenyl]sulfonyl-[(4-fluorophenyl)methyl]amino]-N-phenylacetamide
CID 98104560
N-(1,3-benzodioxol-5-ylmethyl)-2-[(4-bromophenyl)methyl-(4-methylphenyl)sulfonylamino]acetamide
CID 126332941
2-[benzyl-(4-fluorophenyl)sulfonylamino]-N-phenylacetamide
CID 23913704
2-[[4-(diethylsulfamoyl)phenyl]sulfonyl-[(4-fluorophenyl)methyl]amino]-N-phenylacetamide
CID 1435666
4-[[2-[1,3-benzodioxol-5-ylmethyl-[(1R,2S,3R)-2,3-dimethylcyclohexyl]amino]acetyl]amino]benzamide
CID 124743816
1-N-[(1R,2S)-2-methylcyclohexyl]-4-N-(thiophen-2-ylmethyl)-4-N-[(3,4,5-trimethoxyphenyl)methyl]benzene-1,4-disulfonamide
CID 98112564

Frequently Asked Questions

What is the IUPAC name of 2-[1,3-benzodioxol-5-ylmethyl-[4-[[(1S,2R)-2-methylcyclohexyl]sulfamoyl]phenyl]sulfonylamino]-N-phenylacetamide?
The IUPAC name of 2-[1,3-benzodioxol-5-ylmethyl-[4-[[(1S,2R)-2-methylcyclohexyl]sulfamoyl]phenyl]sulfonylamino]-N-phenylacetamide (CID 98104576) is 2-[1,3-benzodioxol-5-ylmethyl-[4-[[(1S,2R)-2-methylcyclohexyl]sulfamoyl]phenyl]sulfonylamino]-N-phenylacetamide.
What is the SMILES notation for 2-[1,3-benzodioxol-5-ylmethyl-[4-[[(1S,2R)-2-methylcyclohexyl]sulfamoyl]phenyl]sulfonylamino]-N-phenylacetamide?
The canonical SMILES for 2-[1,3-benzodioxol-5-ylmethyl-[4-[[(1S,2R)-2-methylcyclohexyl]sulfamoyl]phenyl]sulfonylamino]-N-phenylacetamide is C[C@@H]1CCCC[C@@H]1NS(=O)(=O)c1ccc(S(=O)(=O)N(CC(=O)Nc2ccccc2)Cc2ccc3c(c2)OCO3)cc1.
What is the InChIKey of 2-[1,3-benzodioxol-5-ylmethyl-[4-[[(1S,2R)-2-methylcyclohexyl]sulfamoyl]phenyl]sulfonylamino]-N-phenylacetamide?
The InChIKey is DHPPPXJQVVKOCJ-RLWLMLJZSA-N. The full InChI is InChI=1S/C29H33N3O7S2/c1-21-7-5-6-10-26(21)31-40(34,35)24-12-14-25(15-13-24)41(36,37)32(19-29(33)30-23-8-3-2-4-9-23)18-22-11-16-27-28(17-22)39-20-38-27/h2-4,8-9,11-17,21,26,31H,5-7,10,18-20H2,1H3,(H,30,33)/t21-,26+/m1/s1.
What are the key properties of 2-[1,3-benzodioxol-5-ylmethyl-[4-[[(1S,2R)-2-methylcyclohexyl]sulfamoyl]phenyl]sulfonylamino]-N-phenylacetamide?
2-[1,3-benzodioxol-5-ylmethyl-[4-[[(1S,2R)-2-methylcyclohexyl]sulfamoyl]phenyl]sulfonylamino]-N-phenylacetamide has a molecular weight of 599.73 g/mol, XLogP of 4.10, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1,3-benzodioxol-5-ylmethyl-[4-[[(1S,2R)-2-methylcyclohexyl]sulfamoyl]phenyl]sulfonylamino]-N-phenylacetamide is sourced from PubChem (CID 98104576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).