4-[3-[4-(azepan-1-ylsulfonyl)phenyl]propanoylamino]-N-ethylbenzamide

C24H31N3O4S — CID 55802239

IUPAC4-[3-[4-(azepan-1-ylsulfonyl)phenyl]propanoylamino]-N-ethylbenzamide
SMILESCCNC(=O)c1ccc(NC(=O)CCc2ccc(S(=O)(=O)N3CCCCCC3)cc2)cc1
InChIInChI=1S/C24H31N3O4S/c1-2-25-24(29)20-10-12-21(13-11-20)26-23(28)16-9-19-7-14-22(15-8-19)32(30,31)27-17-5-3-4-6-18-27/h7-8,10-15H,2-6,9,16-18H2,1H3,(H,25,29)(H,26,28)
InChIKeyMXSYYVQBKMKBIZ-UHFFFAOYSA-N
MW457.60 g/mol
LogP3.57
Rot. Bonds8

About 4-[3-[4-(azepan-1-ylsulfonyl)phenyl]propanoylamino]-N-ethylbenzamide

4-[3-[4-(azepan-1-ylsulfonyl)phenyl]propanoylamino]-N-ethylbenzamide (PubChem CID 55802239) has the molecular formula C24H31N3O4S and a molecular weight of 457.60 g/mol. Its IUPAC name is 4-[3-[4-(azepan-1-ylsulfonyl)phenyl]propanoylamino]-N-ethylbenzamide.

Molecular Properties

Compound Name4-[3-[4-(azepan-1-ylsulfonyl)phenyl]propanoylamino]-N-ethylbenzamide
PubChem CID55802239
Molecular FormulaC24H31N3O4S
Molecular Weight457.60 g/mol
Exact Mass457.20
IUPAC Name4-[3-[4-(azepan-1-ylsulfonyl)phenyl]propanoylamino]-N-ethylbenzamide
SMILESCCNC(=O)c1ccc(NC(=O)CCc2ccc(S(=O)(=O)N3CCCCCC3)cc2)cc1
InChIInChI=1S/C24H31N3O4S/c1-2-25-24(29)20-10-12-21(13-11-20)26-23(28)16-9-19-7-14-22(15-8-19)32(30,31)27-17-5-3-4-6-18-27/h7-8,10-15H,2-6,9,16-18H2,1H3,(H,25,29)(H,26,28)
InChIKeyMXSYYVQBKMKBIZ-UHFFFAOYSA-N
XLogP3.57
TPSA95.58 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.60
LogP ≤ 53.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

4-[3-[4-(azepan-1-ylsulfonyl)phenyl]propanoylamino]-N-tert-butylbenzamide
CID 38255263
N-ethyl-4-pyrrolidin-1-ylsulfonylbenzamide
CID 26264709
N-[4-(4-methylpiperazine-1-carbonyl)phenyl]-3-(4-piperidin-1-ylsulfonylphenyl)propanamide
CID 99968197
3-(4-propan-2-ylphenyl)-N-(4-pyrrolidin-1-ylsulfonylphenyl)propanamide
CID 55771343
N-(4-ethylphenyl)-4-piperidin-1-ylsulfonylbenzamide
CID 26697285
N-(4-butylphenyl)-4-pyrrolidin-1-ylsulfonylbenzamide
CID 8961050
N-pyridin-4-yl-3-(4-pyrrolidin-1-ylsulfonylphenyl)propanamide
CID 27700420
3-[4-(azepan-1-ylsulfonyl)phenyl]-N-[4-[(2,5-dioxopyrrolidin-1-yl)methyl]phenyl]propanamide
CID 24684324
4-methoxy-N-[4-oxo-4-(4-piperidin-1-ylsulfonylanilino)butyl]benzamide
CID 55624016
N-(3-acetylphenyl)-3-(4-pyrrolidin-1-ylsulfonylphenyl)propanamide
CID 9244621
N-[4-(azepan-1-ylsulfonyl)phenyl]-3-(3,5-dimethoxyphenyl)propanamide
CID 26921911
1-N,4-N-bis[4-(azepan-1-ylsulfonyl)phenyl]benzene-1,4-dicarboxamide
CID 5167539

Frequently Asked Questions

What is the IUPAC name of 4-[3-[4-(azepan-1-ylsulfonyl)phenyl]propanoylamino]-N-ethylbenzamide?
The IUPAC name of 4-[3-[4-(azepan-1-ylsulfonyl)phenyl]propanoylamino]-N-ethylbenzamide (CID 55802239) is 4-[3-[4-(azepan-1-ylsulfonyl)phenyl]propanoylamino]-N-ethylbenzamide.
What is the SMILES notation for 4-[3-[4-(azepan-1-ylsulfonyl)phenyl]propanoylamino]-N-ethylbenzamide?
The canonical SMILES for 4-[3-[4-(azepan-1-ylsulfonyl)phenyl]propanoylamino]-N-ethylbenzamide is CCNC(=O)c1ccc(NC(=O)CCc2ccc(S(=O)(=O)N3CCCCCC3)cc2)cc1.
What is the InChIKey of 4-[3-[4-(azepan-1-ylsulfonyl)phenyl]propanoylamino]-N-ethylbenzamide?
The InChIKey is MXSYYVQBKMKBIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31N3O4S/c1-2-25-24(29)20-10-12-21(13-11-20)26-23(28)16-9-19-7-14-22(15-8-19)32(30,31)27-17-5-3-4-6-18-27/h7-8,10-15H,2-6,9,16-18H2,1H3,(H,25,29)(H,26,28).
What are the key properties of 4-[3-[4-(azepan-1-ylsulfonyl)phenyl]propanoylamino]-N-ethylbenzamide?
4-[3-[4-(azepan-1-ylsulfonyl)phenyl]propanoylamino]-N-ethylbenzamide has a molecular weight of 457.60 g/mol, XLogP of 3.57, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[4-(azepan-1-ylsulfonyl)phenyl]propanoylamino]-N-ethylbenzamide is sourced from PubChem (CID 55802239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).