4-(azepan-1-ylsulfonyl)-N-[4-[4-[[4-(azepan-1-ylsulfonyl)benzoyl]amino]phenyl]phenyl]benzamide

C38H42N4O6S2 — CID 3537523

IUPAC4-(azepan-1-ylsulfonyl)-N-[4-[4-[[4-(azepan-1-ylsulfonyl)benzoyl]amino]phenyl]phenyl]benzamide
SMILESO=C(Nc1ccc(-c2ccc(NC(=O)c3ccc(S(=O)(=O)N4CCCCCC4)cc3)cc2)cc1)c1ccc(S(=O)(=O)N2CCCCCC2)cc1
InChIInChI=1S/C38H42N4O6S2/c43-37(31-13-21-35(22-14-31)49(45,46)41-25-5-1-2-6-26-41)39-33-17-9-29(10-18-33)30-11-19-34(20-12-30)40-38(44)32-15-23-36(24-16-32)50(47,48)42-27-7-3-4-8-28-42/h9-24H,1-8,25-28H2,(H,39,43)(H,40,44)
InChIKeyQETMBLCFTOQEAM-UHFFFAOYSA-N
MW714.91 g/mol
LogP6.99
Rot. Bonds9

About 4-(azepan-1-ylsulfonyl)-N-[4-[4-[[4-(azepan-1-ylsulfonyl)benzoyl]amino]phenyl]phenyl]benzamide

4-(azepan-1-ylsulfonyl)-N-[4-[4-[[4-(azepan-1-ylsulfonyl)benzoyl]amino]phenyl]phenyl]benzamide (PubChem CID 3537523) has the molecular formula C38H42N4O6S2 and a molecular weight of 714.91 g/mol. Its IUPAC name is 4-(azepan-1-ylsulfonyl)-N-[4-[4-[[4-(azepan-1-ylsulfonyl)benzoyl]amino]phenyl]phenyl]benzamide.

Molecular Properties

Compound Name4-(azepan-1-ylsulfonyl)-N-[4-[4-[[4-(azepan-1-ylsulfonyl)benzoyl]amino]phenyl]phenyl]benzamide
PubChem CID3537523
Molecular FormulaC38H42N4O6S2
Molecular Weight714.91 g/mol
Exact Mass714.25
IUPAC Name4-(azepan-1-ylsulfonyl)-N-[4-[4-[[4-(azepan-1-ylsulfonyl)benzoyl]amino]phenyl]phenyl]benzamide
SMILESO=C(Nc1ccc(-c2ccc(NC(=O)c3ccc(S(=O)(=O)N4CCCCCC4)cc3)cc2)cc1)c1ccc(S(=O)(=O)N2CCCCCC2)cc1
InChIInChI=1S/C38H42N4O6S2/c43-37(31-13-21-35(22-14-31)49(45,46)41-25-5-1-2-6-26-41)39-33-17-9-29(10-18-33)30-11-19-34(20-12-30)40-38(44)32-15-23-36(24-16-32)50(47,48)42-27-7-3-4-8-28-42/h9-24H,1-8,25-28H2,(H,39,43)(H,40,44)
InChIKeyQETMBLCFTOQEAM-UHFFFAOYSA-N
XLogP6.99
TPSA132.96 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500714.91
LogP ≤ 56.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

1-N,4-N-bis[4-(azepan-1-ylsulfonyl)phenyl]benzene-1,4-dicarboxamide
CID 5167539
4-pyrrolidin-1-ylsulfonyl-N-(4-pyrrolidin-1-ylsulfonylphenyl)benzamide
CID 26252425
N-(4-bromophenyl)-4-(4-pyrrolidin-1-ylsulfonylphenyl)benzamide
CID 46385831
N-(4-fluorophenyl)-4-piperidin-1-ylsulfonylbenzamide
CID 2704882
N-(4-acetylphenyl)-4-pyrrolidin-1-ylsulfonylbenzamide
CID 650028
4-(methanesulfonamido)-N-(4-piperidin-1-ylsulfonylphenyl)benzamide
CID 2978605
N-(4-morpholin-4-ylphenyl)-4-(4-pyrrolidin-1-ylsulfonylphenyl)benzamide
CID 46385825
N-(4-ethylphenyl)-4-piperidin-1-ylsulfonylbenzamide
CID 26697285
N-(4-nitrophenyl)-4-piperidin-1-ylsulfonylbenzamide
CID 2965881
4-(methanesulfonamido)-N-(4-pyrrolidin-1-ylsulfonylphenyl)benzamide
CID 2976948
3,5-difluoro-N-(4-piperidin-1-ylsulfonylphenyl)benzamide
CID 9415065
4-(azepan-1-ylsulfonyl)-N-(3,4-dimethylphenyl)benzamide
CID 2600312

Frequently Asked Questions

What is the IUPAC name of 4-(azepan-1-ylsulfonyl)-N-[4-[4-[[4-(azepan-1-ylsulfonyl)benzoyl]amino]phenyl]phenyl]benzamide?
The IUPAC name of 4-(azepan-1-ylsulfonyl)-N-[4-[4-[[4-(azepan-1-ylsulfonyl)benzoyl]amino]phenyl]phenyl]benzamide (CID 3537523) is 4-(azepan-1-ylsulfonyl)-N-[4-[4-[[4-(azepan-1-ylsulfonyl)benzoyl]amino]phenyl]phenyl]benzamide.
What is the SMILES notation for 4-(azepan-1-ylsulfonyl)-N-[4-[4-[[4-(azepan-1-ylsulfonyl)benzoyl]amino]phenyl]phenyl]benzamide?
The canonical SMILES for 4-(azepan-1-ylsulfonyl)-N-[4-[4-[[4-(azepan-1-ylsulfonyl)benzoyl]amino]phenyl]phenyl]benzamide is O=C(Nc1ccc(-c2ccc(NC(=O)c3ccc(S(=O)(=O)N4CCCCCC4)cc3)cc2)cc1)c1ccc(S(=O)(=O)N2CCCCCC2)cc1.
What is the InChIKey of 4-(azepan-1-ylsulfonyl)-N-[4-[4-[[4-(azepan-1-ylsulfonyl)benzoyl]amino]phenyl]phenyl]benzamide?
The InChIKey is QETMBLCFTOQEAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H42N4O6S2/c43-37(31-13-21-35(22-14-31)49(45,46)41-25-5-1-2-6-26-41)39-33-17-9-29(10-18-33)30-11-19-34(20-12-30)40-38(44)32-15-23-36(24-16-32)50(47,48)42-27-7-3-4-8-28-42/h9-24H,1-8,25-28H2,(H,39,43)(H,40,44).
What are the key properties of 4-(azepan-1-ylsulfonyl)-N-[4-[4-[[4-(azepan-1-ylsulfonyl)benzoyl]amino]phenyl]phenyl]benzamide?
4-(azepan-1-ylsulfonyl)-N-[4-[4-[[4-(azepan-1-ylsulfonyl)benzoyl]amino]phenyl]phenyl]benzamide has a molecular weight of 714.91 g/mol, XLogP of 6.99, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(azepan-1-ylsulfonyl)-N-[4-[4-[[4-(azepan-1-ylsulfonyl)benzoyl]amino]phenyl]phenyl]benzamide is sourced from PubChem (CID 3537523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).