1-N,4-N-bis[4-(azepan-1-ylsulfonyl)phenyl]benzene-1,4-dicarboxamide

C32H38N4O6S2 — CID 5167539

IUPAC1-N,4-N-bis[4-(azepan-1-ylsulfonyl)phenyl]benzene-1,4-dicarboxamide
SMILESO=C(Nc1ccc(S(=O)(=O)N2CCCCCC2)cc1)c1ccc(C(=O)Nc2ccc(S(=O)(=O)N3CCCCCC3)cc2)cc1
InChIInChI=1S/C32H38N4O6S2/c37-31(33-27-13-17-29(18-14-27)43(39,40)35-21-5-1-2-6-22-35)25-9-11-26(12-10-25)32(38)34-28-15-19-30(20-16-28)44(41,42)36-23-7-3-4-8-24-36/h9-20H,1-8,21-24H2,(H,33,37)(H,34,38)
InChIKeyRYAADKRGGLKBQV-UHFFFAOYSA-N
MW638.81 g/mol
LogP5.32
Rot. Bonds8

About 1-N,4-N-bis[4-(azepan-1-ylsulfonyl)phenyl]benzene-1,4-dicarboxamide

1-N,4-N-bis[4-(azepan-1-ylsulfonyl)phenyl]benzene-1,4-dicarboxamide (PubChem CID 5167539) has the molecular formula C32H38N4O6S2 and a molecular weight of 638.81 g/mol. Its IUPAC name is 1-N,4-N-bis[4-(azepan-1-ylsulfonyl)phenyl]benzene-1,4-dicarboxamide.

Molecular Properties

Compound Name1-N,4-N-bis[4-(azepan-1-ylsulfonyl)phenyl]benzene-1,4-dicarboxamide
PubChem CID5167539
Molecular FormulaC32H38N4O6S2
Molecular Weight638.81 g/mol
Exact Mass638.22
IUPAC Name1-N,4-N-bis[4-(azepan-1-ylsulfonyl)phenyl]benzene-1,4-dicarboxamide
SMILESO=C(Nc1ccc(S(=O)(=O)N2CCCCCC2)cc1)c1ccc(C(=O)Nc2ccc(S(=O)(=O)N3CCCCCC3)cc2)cc1
InChIInChI=1S/C32H38N4O6S2/c37-31(33-27-13-17-29(18-14-27)43(39,40)35-21-5-1-2-6-22-35)25-9-11-26(12-10-25)32(38)34-28-15-19-30(20-16-28)44(41,42)36-23-7-3-4-8-24-36/h9-20H,1-8,21-24H2,(H,33,37)(H,34,38)
InChIKeyRYAADKRGGLKBQV-UHFFFAOYSA-N
XLogP5.32
TPSA132.96 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500638.81
LogP ≤ 55.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

4-pyrrolidin-1-ylsulfonyl-N-(4-pyrrolidin-1-ylsulfonylphenyl)benzamide
CID 26252425
4-(azepan-1-ylsulfonyl)-N-[4-[4-[[4-(azepan-1-ylsulfonyl)benzoyl]amino]phenyl]phenyl]benzamide
CID 3537523
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-nitrophenyl)-4-piperidin-1-ylsulfonylbenzamide
CID 2965881
N-(4-ethylphenyl)-4-piperidin-1-ylsulfonylbenzamide
CID 26697285
4-(methanesulfonamido)-N-(4-pyrrolidin-1-ylsulfonylphenyl)benzamide
CID 2976948
N-(4-bromophenyl)-4-(4-pyrrolidin-1-ylsulfonylphenyl)benzamide
CID 46385831
3,5-difluoro-N-(4-piperidin-1-ylsulfonylphenyl)benzamide
CID 9415065
4-(azepan-1-ylsulfonyl)-N-(3,4-dimethylphenyl)benzamide
CID 2600312
N-[4-(azepan-1-ylsulfonyl)phenyl]-4-[dimethylsulfamoyl(methyl)amino]benzamide
CID 92642400

Frequently Asked Questions

What is the IUPAC name of 1-N,4-N-bis[4-(azepan-1-ylsulfonyl)phenyl]benzene-1,4-dicarboxamide?
The IUPAC name of 1-N,4-N-bis[4-(azepan-1-ylsulfonyl)phenyl]benzene-1,4-dicarboxamide (CID 5167539) is 1-N,4-N-bis[4-(azepan-1-ylsulfonyl)phenyl]benzene-1,4-dicarboxamide.
What is the SMILES notation for 1-N,4-N-bis[4-(azepan-1-ylsulfonyl)phenyl]benzene-1,4-dicarboxamide?
The canonical SMILES for 1-N,4-N-bis[4-(azepan-1-ylsulfonyl)phenyl]benzene-1,4-dicarboxamide is O=C(Nc1ccc(S(=O)(=O)N2CCCCCC2)cc1)c1ccc(C(=O)Nc2ccc(S(=O)(=O)N3CCCCCC3)cc2)cc1.
What is the InChIKey of 1-N,4-N-bis[4-(azepan-1-ylsulfonyl)phenyl]benzene-1,4-dicarboxamide?
The InChIKey is RYAADKRGGLKBQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H38N4O6S2/c37-31(33-27-13-17-29(18-14-27)43(39,40)35-21-5-1-2-6-22-35)25-9-11-26(12-10-25)32(38)34-28-15-19-30(20-16-28)44(41,42)36-23-7-3-4-8-24-36/h9-20H,1-8,21-24H2,(H,33,37)(H,34,38).
What are the key properties of 1-N,4-N-bis[4-(azepan-1-ylsulfonyl)phenyl]benzene-1,4-dicarboxamide?
1-N,4-N-bis[4-(azepan-1-ylsulfonyl)phenyl]benzene-1,4-dicarboxamide has a molecular weight of 638.81 g/mol, XLogP of 5.32, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N,4-N-bis[4-(azepan-1-ylsulfonyl)phenyl]benzene-1,4-dicarboxamide is sourced from PubChem (CID 5167539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).