N-[3-(azepan-1-ylsulfonyl)-4-methylphenyl]-2-[(1S)-3-oxo-1H-2-benzofuran-1-yl]acetamide

C23H26N2O5S — CID 26522157

IUPACN-[3-(azepan-1-ylsulfonyl)-4-methylphenyl]-2-[(1S)-3-oxo-1H-2-benzofuran-1-yl]acetamide
SMILESCc1ccc(NC(=O)C[C@@H]2OC(=O)c3ccccc32)cc1S(=O)(=O)N1CCCCCC1
InChIInChI=1S/C23H26N2O5S/c1-16-10-11-17(14-21(16)31(28,29)25-12-6-2-3-7-13-25)24-22(26)15-20-18-8-4-5-9-19(18)23(27)30-20/h4-5,8-11,14,20H,2-3,6-7,12-13,15H2,1H3,(H,24,26)/t20-/m0/s1
InChIKeyVQQHRGSYXFBYJV-FQEVSTJZSA-N
MW442.54 g/mol
LogP3.80
Rot. Bonds5

About N-[3-(azepan-1-ylsulfonyl)-4-methylphenyl]-2-[(1S)-3-oxo-1H-2-benzofuran-1-yl]acetamide

N-[3-(azepan-1-ylsulfonyl)-4-methylphenyl]-2-[(1S)-3-oxo-1H-2-benzofuran-1-yl]acetamide (PubChem CID 26522157) has the molecular formula C23H26N2O5S and a molecular weight of 442.54 g/mol. Its IUPAC name is N-[3-(azepan-1-ylsulfonyl)-4-methylphenyl]-2-[(1S)-3-oxo-1H-2-benzofuran-1-yl]acetamide.

Molecular Properties

Compound NameN-[3-(azepan-1-ylsulfonyl)-4-methylphenyl]-2-[(1S)-3-oxo-1H-2-benzofuran-1-yl]acetamide
PubChem CID26522157
Molecular FormulaC23H26N2O5S
Molecular Weight442.54 g/mol
Exact Mass442.16
IUPAC NameN-[3-(azepan-1-ylsulfonyl)-4-methylphenyl]-2-[(1S)-3-oxo-1H-2-benzofuran-1-yl]acetamide
SMILESCc1ccc(NC(=O)C[C@@H]2OC(=O)c3ccccc32)cc1S(=O)(=O)N1CCCCCC1
InChIInChI=1S/C23H26N2O5S/c1-16-10-11-17(14-21(16)31(28,29)25-12-6-2-3-7-13-25)24-22(26)15-20-18-8-4-5-9-19(18)23(27)30-20/h4-5,8-11,14,20H,2-3,6-7,12-13,15H2,1H3,(H,24,26)/t20-/m0/s1
InChIKeyVQQHRGSYXFBYJV-FQEVSTJZSA-N
XLogP3.80
TPSA92.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.54
LogP ≤ 53.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-(4-methyl-3-morpholin-4-ylsulfonylphenyl)-2-[(1S)-3-oxo-1H-2-benzofuran-1-yl]acetamide
CID 26521364
N-[3-(azepan-1-ylsulfonyl)-4-methylphenyl]propanamide
CID 26522243
2-(3-oxo-1H-2-benzofuran-1-yl)-N-(4-piperidin-1-ylphenyl)acetamide
CID 42891278
2-[(1R)-2-acetyl-1H-isoquinolin-1-yl]-N-(4-methyl-3-piperidin-1-ylsulfonylphenyl)acetamide
CID 39996305
N-[3-(azepan-1-ylsulfonyl)-4-methylphenyl]-2-(methylamino)acetamide
CID 119675127
3-amino-N-(4-methyl-3-piperidin-1-ylsulfonylphenyl)propanamide;hydrochloride
CID 119263648
N-[2-[3-(azepan-1-ylsulfonyl)-4-methylanilino]-2-oxoethyl]-2-methylbenzamide
CID 24687782
benzyl-methyl-[2-(4-methyl-3-piperidin-1-ylsulfonylanilino)-2-oxoethyl]azanium
CID 8901178
N-[3-(azepan-1-ylsulfonyl)-4-methylphenyl]-2-thiophen-2-ylacetamide
CID 4303625
2-(2,3-dihydroindol-1-yl)-N-(4-methyl-3-piperidin-1-ylsulfonylphenyl)acetamide
CID 8704410
2-[cyclohexyl(methyl)amino]-N-(4-methyl-3-piperidin-1-ylsulfonylphenyl)acetamide
CID 18078412
N-(4-methyl-3-piperidin-1-ylsulfonylphenyl)-3-phenoxypropanamide
CID 35728693

Frequently Asked Questions

What is the IUPAC name of N-[3-(azepan-1-ylsulfonyl)-4-methylphenyl]-2-[(1S)-3-oxo-1H-2-benzofuran-1-yl]acetamide?
The IUPAC name of N-[3-(azepan-1-ylsulfonyl)-4-methylphenyl]-2-[(1S)-3-oxo-1H-2-benzofuran-1-yl]acetamide (CID 26522157) is N-[3-(azepan-1-ylsulfonyl)-4-methylphenyl]-2-[(1S)-3-oxo-1H-2-benzofuran-1-yl]acetamide.
What is the SMILES notation for N-[3-(azepan-1-ylsulfonyl)-4-methylphenyl]-2-[(1S)-3-oxo-1H-2-benzofuran-1-yl]acetamide?
The canonical SMILES for N-[3-(azepan-1-ylsulfonyl)-4-methylphenyl]-2-[(1S)-3-oxo-1H-2-benzofuran-1-yl]acetamide is Cc1ccc(NC(=O)C[C@@H]2OC(=O)c3ccccc32)cc1S(=O)(=O)N1CCCCCC1.
What is the InChIKey of N-[3-(azepan-1-ylsulfonyl)-4-methylphenyl]-2-[(1S)-3-oxo-1H-2-benzofuran-1-yl]acetamide?
The InChIKey is VQQHRGSYXFBYJV-FQEVSTJZSA-N. The full InChI is InChI=1S/C23H26N2O5S/c1-16-10-11-17(14-21(16)31(28,29)25-12-6-2-3-7-13-25)24-22(26)15-20-18-8-4-5-9-19(18)23(27)30-20/h4-5,8-11,14,20H,2-3,6-7,12-13,15H2,1H3,(H,24,26)/t20-/m0/s1.
What are the key properties of N-[3-(azepan-1-ylsulfonyl)-4-methylphenyl]-2-[(1S)-3-oxo-1H-2-benzofuran-1-yl]acetamide?
N-[3-(azepan-1-ylsulfonyl)-4-methylphenyl]-2-[(1S)-3-oxo-1H-2-benzofuran-1-yl]acetamide has a molecular weight of 442.54 g/mol, XLogP of 3.80, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(azepan-1-ylsulfonyl)-4-methylphenyl]-2-[(1S)-3-oxo-1H-2-benzofuran-1-yl]acetamide is sourced from PubChem (CID 26522157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).