N-(4-acetylphenyl)sulfonyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide

C17H17NO4S2 — CID 86977700

IUPACN-(4-acetylphenyl)sulfonyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
SMILESCC(=O)c1ccc(S(=O)(=O)NC(=O)c2cc3c(s2)CCCC3)cc1
InChIInChI=1S/C17H17NO4S2/c1-11(19)12-6-8-14(9-7-12)24(21,22)18-17(20)16-10-13-4-2-3-5-15(13)23-16/h6-10H,2-5H2,1H3,(H,18,20)
InChIKeyROHUCXTZOOXNBK-UHFFFAOYSA-N
MW363.46 g/mol
LogP2.95
Rot. Bonds4

About N-(4-acetylphenyl)sulfonyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide

N-(4-acetylphenyl)sulfonyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide (PubChem CID 86977700) has the molecular formula C17H17NO4S2 and a molecular weight of 363.46 g/mol. Its IUPAC name is N-(4-acetylphenyl)sulfonyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide.

Molecular Properties

Compound NameN-(4-acetylphenyl)sulfonyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
PubChem CID86977700
Molecular FormulaC17H17NO4S2
Molecular Weight363.46 g/mol
Exact Mass363.06
IUPAC NameN-(4-acetylphenyl)sulfonyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
SMILESCC(=O)c1ccc(S(=O)(=O)NC(=O)c2cc3c(s2)CCCC3)cc1
InChIInChI=1S/C17H17NO4S2/c1-11(19)12-6-8-14(9-7-12)24(21,22)18-17(20)16-10-13-4-2-3-5-15(13)23-16/h6-10H,2-5H2,1H3,(H,18,20)
InChIKeyROHUCXTZOOXNBK-UHFFFAOYSA-N
XLogP2.95
TPSA80.31 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.46
LogP ≤ 52.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-(1,3-dimethyl-2-oxobenzimidazol-5-yl)sulfonyl-5,6-dihydro-4H-cyclopenta[b]thiophene-2-carboxamide
CID 129398844
N-cyclopropyl-4-[(5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carbonylamino)carbamoyl]benzenesulfonamide
CID 31846647
4-acetyl-N-methyl-N-[4-oxo-4-[2-(5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carbonyl)hydrazinyl]butyl]benzenesulfonamide
CID 24554075
N-(3-acetylphenyl)-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carboxamide
CID 7959040
N'-(4-propylphenyl)sulfonyl-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carbohydrazide
CID 8500358
N'-acetyl-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-2-carbohydrazide
CID 43004091
N-[4-[(5,6-dihydro-4H-cyclopenta[b]thiophene-2-carbonylamino)carbamoyl]phenyl]-4-fluorobenzenesulfonamide
CID 27684840
N'-(5-acetylthiophene-2-carbonyl)-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-2-carbohydrazide
CID 9089399
N'-(3-methylsulfonylbenzoyl)-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-2-carbohydrazide
CID 25443653
N-(4-sulfamoylphenyl)-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carboxamide
CID 9034844
3-[(5,6-dihydro-4H-cyclopenta[b]thiophene-2-carbonylamino)carbamoyl]-N-methylbenzenesulfonamide
CID 27684841
methyl 3-[(5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carbonylamino)sulfamoyl]benzoate
CID 31702422

Frequently Asked Questions

What is the IUPAC name of N-(4-acetylphenyl)sulfonyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide?
The IUPAC name of N-(4-acetylphenyl)sulfonyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide (CID 86977700) is N-(4-acetylphenyl)sulfonyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide.
What is the SMILES notation for N-(4-acetylphenyl)sulfonyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide?
The canonical SMILES for N-(4-acetylphenyl)sulfonyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide is CC(=O)c1ccc(S(=O)(=O)NC(=O)c2cc3c(s2)CCCC3)cc1.
What is the InChIKey of N-(4-acetylphenyl)sulfonyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide?
The InChIKey is ROHUCXTZOOXNBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17NO4S2/c1-11(19)12-6-8-14(9-7-12)24(21,22)18-17(20)16-10-13-4-2-3-5-15(13)23-16/h6-10H,2-5H2,1H3,(H,18,20).
What are the key properties of N-(4-acetylphenyl)sulfonyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide?
N-(4-acetylphenyl)sulfonyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide has a molecular weight of 363.46 g/mol, XLogP of 2.95, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-acetylphenyl)sulfonyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide is sourced from PubChem (CID 86977700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).