5-acetyl-N-[3-(azepan-1-ylsulfonyl)phenyl]thiophene-2-carboxamide

C19H22N2O4S2 — CID 36843795

IUPAC5-acetyl-N-[3-(azepan-1-ylsulfonyl)phenyl]thiophene-2-carboxamide
SMILESCC(=O)c1ccc(C(=O)Nc2cccc(S(=O)(=O)N3CCCCCC3)c2)s1
InChIInChI=1S/C19H22N2O4S2/c1-14(22)17-9-10-18(26-17)19(23)20-15-7-6-8-16(13-15)27(24,25)21-11-4-2-3-5-12-21/h6-10,13H,2-5,11-12H2,1H3,(H,20,23)
InChIKeyPJDXIJWSDMAIMI-UHFFFAOYSA-N
MW406.53 g/mol
LogP3.77
Rot. Bonds5

About 5-acetyl-N-[3-(azepan-1-ylsulfonyl)phenyl]thiophene-2-carboxamide

5-acetyl-N-[3-(azepan-1-ylsulfonyl)phenyl]thiophene-2-carboxamide (PubChem CID 36843795) has the molecular formula C19H22N2O4S2 and a molecular weight of 406.53 g/mol. Its IUPAC name is 5-acetyl-N-[3-(azepan-1-ylsulfonyl)phenyl]thiophene-2-carboxamide.

Molecular Properties

Compound Name5-acetyl-N-[3-(azepan-1-ylsulfonyl)phenyl]thiophene-2-carboxamide
PubChem CID36843795
Molecular FormulaC19H22N2O4S2
Molecular Weight406.53 g/mol
Exact Mass406.10
IUPAC Name5-acetyl-N-[3-(azepan-1-ylsulfonyl)phenyl]thiophene-2-carboxamide
SMILESCC(=O)c1ccc(C(=O)Nc2cccc(S(=O)(=O)N3CCCCCC3)c2)s1
InChIInChI=1S/C19H22N2O4S2/c1-14(22)17-9-10-18(26-17)19(23)20-15-7-6-8-16(13-15)27(24,25)21-11-4-2-3-5-12-21/h6-10,13H,2-5,11-12H2,1H3,(H,20,23)
InChIKeyPJDXIJWSDMAIMI-UHFFFAOYSA-N
XLogP3.77
TPSA83.55 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.53
LogP ≤ 53.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

5-nitro-N-(3-piperidin-1-ylsulfonylphenyl)thiophene-2-carboxamide
CID 4791478
5-[2-(methanesulfonamido)ethyl]-N-(3-piperidin-1-ylsulfonylphenyl)thiophene-2-carboxamide
CID 27285599
N-(3-acetylphenyl)-3-piperidin-1-ylsulfonylbenzamide
CID 2711494
N-(3-piperidin-1-ylsulfonylphenyl)-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carboxamide
CID 7926236
4-ethyl-5-methyl-N-(3-pyrrolidin-1-ylsulfonylphenyl)thiophene-2-carboxamide
CID 9414960
5-methyl-4-nitro-N-(3-piperidin-1-ylsulfonylphenyl)thiophene-2-carboxamide
CID 55575767
3-(azepan-1-ylsulfonyl)-N-(3-methylsulfonylphenyl)benzamide
CID 26722877
N-[3-(azepan-1-ylsulfonyl)phenyl]-4-tert-butylbenzamide
CID 7929786
N-[3-(azepan-1-ylsulfonyl)phenyl]thiophene-3-carboxamide
CID 30275091
2,6-difluoro-N-(3-pyrrolidin-1-ylsulfonylphenyl)benzamide
CID 26252564
2-fluoro-N-(3-piperidin-1-ylsulfonylphenyl)benzamide
CID 7759853
6-[(3-piperidin-1-ylsulfonylphenyl)carbamoyl]pyridine-2-carboxylic acid
CID 119179197

Frequently Asked Questions

What is the IUPAC name of 5-acetyl-N-[3-(azepan-1-ylsulfonyl)phenyl]thiophene-2-carboxamide?
The IUPAC name of 5-acetyl-N-[3-(azepan-1-ylsulfonyl)phenyl]thiophene-2-carboxamide (CID 36843795) is 5-acetyl-N-[3-(azepan-1-ylsulfonyl)phenyl]thiophene-2-carboxamide.
What is the SMILES notation for 5-acetyl-N-[3-(azepan-1-ylsulfonyl)phenyl]thiophene-2-carboxamide?
The canonical SMILES for 5-acetyl-N-[3-(azepan-1-ylsulfonyl)phenyl]thiophene-2-carboxamide is CC(=O)c1ccc(C(=O)Nc2cccc(S(=O)(=O)N3CCCCCC3)c2)s1.
What is the InChIKey of 5-acetyl-N-[3-(azepan-1-ylsulfonyl)phenyl]thiophene-2-carboxamide?
The InChIKey is PJDXIJWSDMAIMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N2O4S2/c1-14(22)17-9-10-18(26-17)19(23)20-15-7-6-8-16(13-15)27(24,25)21-11-4-2-3-5-12-21/h6-10,13H,2-5,11-12H2,1H3,(H,20,23).
What are the key properties of 5-acetyl-N-[3-(azepan-1-ylsulfonyl)phenyl]thiophene-2-carboxamide?
5-acetyl-N-[3-(azepan-1-ylsulfonyl)phenyl]thiophene-2-carboxamide has a molecular weight of 406.53 g/mol, XLogP of 3.77, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-acetyl-N-[3-(azepan-1-ylsulfonyl)phenyl]thiophene-2-carboxamide is sourced from PubChem (CID 36843795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).