4-(azepan-1-ylsulfonyl)-N-[3-[[4-(azepan-1-ylsulfonyl)benzoyl]amino]-4-pyridinyl]benzamide

C31H37N5O6S2 — CID 3404667

IUPAC4-(azepan-1-ylsulfonyl)-N-[3-[[4-(azepan-1-ylsulfonyl)benzoyl]amino]-4-pyridinyl]benzamide
SMILESO=C(Nc1ccncc1NC(=O)c1ccc(S(=O)(=O)N2CCCCCC2)cc1)c1ccc(S(=O)(=O)N2CCCCCC2)cc1
InChIInChI=1S/C31H37N5O6S2/c37-30(24-9-13-26(14-10-24)43(39,40)35-19-5-1-2-6-20-35)33-28-17-18-32-23-29(28)34-31(38)25-11-15-27(16-12-25)44(41,42)36-21-7-3-4-8-22-36/h9-18,23H,1-8,19-22H2,(H,34,38)(H,32,33,37)
InChIKeyHLLMRQCQVUIWAB-UHFFFAOYSA-N
MW639.80 g/mol
LogP4.72
Rot. Bonds8

About 4-(azepan-1-ylsulfonyl)-N-[3-[[4-(azepan-1-ylsulfonyl)benzoyl]amino]-4-pyridinyl]benzamide

4-(azepan-1-ylsulfonyl)-N-[3-[[4-(azepan-1-ylsulfonyl)benzoyl]amino]-4-pyridinyl]benzamide (PubChem CID 3404667) has the molecular formula C31H37N5O6S2 and a molecular weight of 639.80 g/mol. Its IUPAC name is 4-(azepan-1-ylsulfonyl)-N-[3-[[4-(azepan-1-ylsulfonyl)benzoyl]amino]-4-pyridinyl]benzamide.

Molecular Properties

Compound Name4-(azepan-1-ylsulfonyl)-N-[3-[[4-(azepan-1-ylsulfonyl)benzoyl]amino]-4-pyridinyl]benzamide
PubChem CID3404667
Molecular FormulaC31H37N5O6S2
Molecular Weight639.80 g/mol
Exact Mass639.22
IUPAC Name4-(azepan-1-ylsulfonyl)-N-[3-[[4-(azepan-1-ylsulfonyl)benzoyl]amino]-4-pyridinyl]benzamide
SMILESO=C(Nc1ccncc1NC(=O)c1ccc(S(=O)(=O)N2CCCCCC2)cc1)c1ccc(S(=O)(=O)N2CCCCCC2)cc1
InChIInChI=1S/C31H37N5O6S2/c37-30(24-9-13-26(14-10-24)43(39,40)35-19-5-1-2-6-20-35)33-28-17-18-32-23-29(28)34-31(38)25-11-15-27(16-12-25)44(41,42)36-21-7-3-4-8-22-36/h9-18,23H,1-8,19-22H2,(H,34,38)(H,32,33,37)
InChIKeyHLLMRQCQVUIWAB-UHFFFAOYSA-N
XLogP4.72
TPSA145.85 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500639.80
LogP ≤ 54.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 4-(azepan-1-ylsulfonyl)-N-[3-[[4-(azepan-1-ylsulfonyl)benzoyl]amino]-4-pyridinyl]benzamide with MolForge

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Related Compounds

N-isoquinolin-5-yl-4-piperidin-1-ylsulfonylbenzamide
CID 8763187
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-(2-chloro-5-pyrrolidin-1-ylsulfonylphenyl)pyridine-4-carboxamide
CID 4651643
4-pyrrolidin-1-ylsulfonyl-N-[2-[2-[(4-pyrrolidin-1-ylsulfonylbenzoyl)amino]phenyl]phenyl]benzamide
CID 4313341
4-pyrrolidin-1-ylsulfonyl-N-quinolin-8-ylbenzamide
CID 26123612
N-[2-(azepan-1-yl)phenyl]-4-pyrrolidin-1-ylsulfonylbenzamide
CID 22831307
N-(2-piperidin-1-ylphenyl)-4-pyrrolidin-1-ylsulfonylbenzamide
CID 7550938
4-(azepan-1-ylsulfonyl)-N-[4-[4-[[4-(azepan-1-ylsulfonyl)benzoyl]amino]phenyl]phenyl]benzamide
CID 3537523
N-naphthalen-2-yl-4-piperidin-1-ylsulfonylbenzamide
CID 4081261
4-(azepan-1-ylsulfonyl)-N-(5-chloro-2-fluorophenyl)benzamide
CID 8759383
N-(1,2-oxazol-4-yl)-4-piperidin-1-ylsulfonylbenzamide
CID 71797749

Frequently Asked Questions

What is the IUPAC name of 4-(azepan-1-ylsulfonyl)-N-[3-[[4-(azepan-1-ylsulfonyl)benzoyl]amino]-4-pyridinyl]benzamide?
The IUPAC name of 4-(azepan-1-ylsulfonyl)-N-[3-[[4-(azepan-1-ylsulfonyl)benzoyl]amino]-4-pyridinyl]benzamide (CID 3404667) is 4-(azepan-1-ylsulfonyl)-N-[3-[[4-(azepan-1-ylsulfonyl)benzoyl]amino]-4-pyridinyl]benzamide.
What is the SMILES notation for 4-(azepan-1-ylsulfonyl)-N-[3-[[4-(azepan-1-ylsulfonyl)benzoyl]amino]-4-pyridinyl]benzamide?
The canonical SMILES for 4-(azepan-1-ylsulfonyl)-N-[3-[[4-(azepan-1-ylsulfonyl)benzoyl]amino]-4-pyridinyl]benzamide is O=C(Nc1ccncc1NC(=O)c1ccc(S(=O)(=O)N2CCCCCC2)cc1)c1ccc(S(=O)(=O)N2CCCCCC2)cc1.
What is the InChIKey of 4-(azepan-1-ylsulfonyl)-N-[3-[[4-(azepan-1-ylsulfonyl)benzoyl]amino]-4-pyridinyl]benzamide?
The InChIKey is HLLMRQCQVUIWAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H37N5O6S2/c37-30(24-9-13-26(14-10-24)43(39,40)35-19-5-1-2-6-20-35)33-28-17-18-32-23-29(28)34-31(38)25-11-15-27(16-12-25)44(41,42)36-21-7-3-4-8-22-36/h9-18,23H,1-8,19-22H2,(H,34,38)(H,32,33,37).
What are the key properties of 4-(azepan-1-ylsulfonyl)-N-[3-[[4-(azepan-1-ylsulfonyl)benzoyl]amino]-4-pyridinyl]benzamide?
4-(azepan-1-ylsulfonyl)-N-[3-[[4-(azepan-1-ylsulfonyl)benzoyl]amino]-4-pyridinyl]benzamide has a molecular weight of 639.80 g/mol, XLogP of 4.72, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(azepan-1-ylsulfonyl)-N-[3-[[4-(azepan-1-ylsulfonyl)benzoyl]amino]-4-pyridinyl]benzamide is sourced from PubChem (CID 3404667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).