4-(azepan-1-ylsulfonyl)-N-(3-methoxyphenyl)-N-[(4-methoxyphenyl)methyl]benzenesulfonamide

C27H32N2O6S2 — CID 1448179

IUPAC4-(azepan-1-ylsulfonyl)-N-(3-methoxyphenyl)-N-[(4-methoxyphenyl)methyl]benzenesulfonamide
SMILESCOc1ccc(CN(c2cccc(OC)c2)S(=O)(=O)c2ccc(S(=O)(=O)N3CCCCCC3)cc2)cc1
InChIInChI=1S/C27H32N2O6S2/c1-34-24-12-10-22(11-13-24)21-29(23-8-7-9-25(20-23)35-2)37(32,33)27-16-14-26(15-17-27)36(30,31)28-18-5-3-4-6-19-28/h7-17,20H,3-6,18-19,21H2,1-2H3
InChIKeyGEDPFRDQAHKIJM-UHFFFAOYSA-N
MW544.70 g/mol
LogP4.66
Rot. Bonds9

About 4-(azepan-1-ylsulfonyl)-N-(3-methoxyphenyl)-N-[(4-methoxyphenyl)methyl]benzenesulfonamide

4-(azepan-1-ylsulfonyl)-N-(3-methoxyphenyl)-N-[(4-methoxyphenyl)methyl]benzenesulfonamide (PubChem CID 1448179) has the molecular formula C27H32N2O6S2 and a molecular weight of 544.70 g/mol. Its IUPAC name is 4-(azepan-1-ylsulfonyl)-N-(3-methoxyphenyl)-N-[(4-methoxyphenyl)methyl]benzenesulfonamide.

Molecular Properties

Compound Name4-(azepan-1-ylsulfonyl)-N-(3-methoxyphenyl)-N-[(4-methoxyphenyl)methyl]benzenesulfonamide
PubChem CID1448179
Molecular FormulaC27H32N2O6S2
Molecular Weight544.70 g/mol
Exact Mass544.17
IUPAC Name4-(azepan-1-ylsulfonyl)-N-(3-methoxyphenyl)-N-[(4-methoxyphenyl)methyl]benzenesulfonamide
SMILESCOc1ccc(CN(c2cccc(OC)c2)S(=O)(=O)c2ccc(S(=O)(=O)N3CCCCCC3)cc2)cc1
InChIInChI=1S/C27H32N2O6S2/c1-34-24-12-10-22(11-13-24)21-29(23-8-7-9-25(20-23)35-2)37(32,33)27-16-14-26(15-17-27)36(30,31)28-18-5-3-4-6-19-28/h7-17,20H,3-6,18-19,21H2,1-2H3
InChIKeyGEDPFRDQAHKIJM-UHFFFAOYSA-N
XLogP4.66
TPSA93.22 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500544.70
LogP ≤ 54.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

N-benzyl-N-(3-methoxyphenyl)benzenesulfonamide
CID 24718071
N-[(3,4-dimethoxyphenyl)methyl]-N-[(4-methoxyphenyl)methyl]-4-piperidin-1-ylsulfonylbenzenesulfonamide
CID 1176690
N-[(3-fluorophenyl)methyl]-4-methoxy-N-(3-methoxyphenyl)benzenesulfonamide
CID 46022383
N-benzyl-4-chloro-N-(3-methoxyphenyl)benzenesulfonamide
CID 46021774
4-fluoro-N-(3-fluorophenyl)-N-[(4-methoxyphenyl)methyl]benzenesulfonamide
CID 42841605
N-(3-bromophenyl)-3-methoxy-N-[(4-methoxyphenyl)methyl]benzenesulfonamide
CID 46023029
N-[(4-fluorophenyl)methyl]-3-methoxy-N-(3-methoxyphenyl)benzenesulfonamide
CID 42841956
2-(3-methoxy-N-(2-methoxy-5-methylphenyl)sulfonylanilino)-N-[(4-piperidin-1-ylsulfonylphenyl)methyl]acetamide
CID 43874671
N-[(3-methoxyphenyl)methyl]-N-phenylbenzenesulfonamide
CID 57388637
N-[(4-methoxyphenyl)methyl]-N-methyl-3-pyrrolidin-1-ylsulfonylbenzamide
CID 26250316
N-(3,4-dimethoxyphenyl)-N-[(4-methoxyphenyl)methyl]benzenesulfonamide
CID 24719654
3-chloro-4-fluoro-N-(3-methoxyphenyl)-N-[(3-methoxyphenyl)methyl]benzenesulfonamide
CID 46023293

Frequently Asked Questions

What is the IUPAC name of 4-(azepan-1-ylsulfonyl)-N-(3-methoxyphenyl)-N-[(4-methoxyphenyl)methyl]benzenesulfonamide?
The IUPAC name of 4-(azepan-1-ylsulfonyl)-N-(3-methoxyphenyl)-N-[(4-methoxyphenyl)methyl]benzenesulfonamide (CID 1448179) is 4-(azepan-1-ylsulfonyl)-N-(3-methoxyphenyl)-N-[(4-methoxyphenyl)methyl]benzenesulfonamide.
What is the SMILES notation for 4-(azepan-1-ylsulfonyl)-N-(3-methoxyphenyl)-N-[(4-methoxyphenyl)methyl]benzenesulfonamide?
The canonical SMILES for 4-(azepan-1-ylsulfonyl)-N-(3-methoxyphenyl)-N-[(4-methoxyphenyl)methyl]benzenesulfonamide is COc1ccc(CN(c2cccc(OC)c2)S(=O)(=O)c2ccc(S(=O)(=O)N3CCCCCC3)cc2)cc1.
What is the InChIKey of 4-(azepan-1-ylsulfonyl)-N-(3-methoxyphenyl)-N-[(4-methoxyphenyl)methyl]benzenesulfonamide?
The InChIKey is GEDPFRDQAHKIJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32N2O6S2/c1-34-24-12-10-22(11-13-24)21-29(23-8-7-9-25(20-23)35-2)37(32,33)27-16-14-26(15-17-27)36(30,31)28-18-5-3-4-6-19-28/h7-17,20H,3-6,18-19,21H2,1-2H3.
What are the key properties of 4-(azepan-1-ylsulfonyl)-N-(3-methoxyphenyl)-N-[(4-methoxyphenyl)methyl]benzenesulfonamide?
4-(azepan-1-ylsulfonyl)-N-(3-methoxyphenyl)-N-[(4-methoxyphenyl)methyl]benzenesulfonamide has a molecular weight of 544.70 g/mol, XLogP of 4.66, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(azepan-1-ylsulfonyl)-N-(3-methoxyphenyl)-N-[(4-methoxyphenyl)methyl]benzenesulfonamide is sourced from PubChem (CID 1448179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).