5-(azepan-1-ylsulfonyl)-N-(3-chloro-2-methylphenyl)-3-methyl-1-benzofuran-2-carboxamide

C23H25ClN2O4S — CID 4246543

IUPAC5-(azepan-1-ylsulfonyl)-N-(3-chloro-2-methylphenyl)-3-methyl-1-benzofuran-2-carboxamide
SMILESCc1c(Cl)cccc1NC(=O)c1oc2ccc(S(=O)(=O)N3CCCCCC3)cc2c1C
InChIInChI=1S/C23H25ClN2O4S/c1-15-18-14-17(31(28,29)26-12-5-3-4-6-13-26)10-11-21(18)30-22(15)23(27)25-20-9-7-8-19(24)16(20)2/h7-11,14H,3-6,12-13H2,1-2H3,(H,25,27)
InChIKeyQQYMMFNSYWUZFC-UHFFFAOYSA-N
MW460.98 g/mol
LogP5.52
Rot. Bonds4

About 5-(azepan-1-ylsulfonyl)-N-(3-chloro-2-methylphenyl)-3-methyl-1-benzofuran-2-carboxamide

5-(azepan-1-ylsulfonyl)-N-(3-chloro-2-methylphenyl)-3-methyl-1-benzofuran-2-carboxamide (PubChem CID 4246543) has the molecular formula C23H25ClN2O4S and a molecular weight of 460.98 g/mol. Its IUPAC name is 5-(azepan-1-ylsulfonyl)-N-(3-chloro-2-methylphenyl)-3-methyl-1-benzofuran-2-carboxamide.

Molecular Properties

Compound Name5-(azepan-1-ylsulfonyl)-N-(3-chloro-2-methylphenyl)-3-methyl-1-benzofuran-2-carboxamide
PubChem CID4246543
Molecular FormulaC23H25ClN2O4S
Molecular Weight460.98 g/mol
Exact Mass460.12
IUPAC Name5-(azepan-1-ylsulfonyl)-N-(3-chloro-2-methylphenyl)-3-methyl-1-benzofuran-2-carboxamide
SMILESCc1c(Cl)cccc1NC(=O)c1oc2ccc(S(=O)(=O)N3CCCCCC3)cc2c1C
InChIInChI=1S/C23H25ClN2O4S/c1-15-18-14-17(31(28,29)26-12-5-3-4-6-13-26)10-11-21(18)30-22(15)23(27)25-20-9-7-8-19(24)16(20)2/h7-11,14H,3-6,12-13H2,1-2H3,(H,25,27)
InChIKeyQQYMMFNSYWUZFC-UHFFFAOYSA-N
XLogP5.52
TPSA79.62 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500460.98
LogP ≤ 55.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-(2,3-dimethylphenyl)-3-methyl-5-piperidin-1-ylsulfonyl-1-benzofuran-2-carboxamide
CID 3530969
N-(4-fluorophenyl)-3-methyl-5-piperidin-1-ylsulfonyl-1-benzofuran-2-carboxamide
CID 4526754
5-(azepan-1-ylsulfonyl)-N-(3-methoxyphenyl)-3-methyl-1-benzofuran-2-carboxamide
CID 4246547
4-(azepan-1-ylsulfonyl)-N-(3-chloro-2-methylphenyl)benzamide
CID 1428600
[5-(azepan-1-ylsulfonyl)-3-methyl-1-benzofuran-2-yl]-morpholin-4-ylmethanone
CID 3243719
5-fluoro-3-methyl-N-(4-piperidin-1-ylsulfonylphenyl)-1-benzofuran-2-carboxamide
CID 9344621
N-butan-2-yl-3-methyl-5-pyrrolidin-1-ylsulfonyl-1-benzofuran-2-carboxamide
CID 4059945
3-methyl-N-(4-piperidin-1-ylsulfonylphenyl)-1-benzofuran-2-carboxamide
CID 2373627
(4-methylpiperazin-1-yl)-(3-methyl-5-pyrrolidin-1-ylsulfonyl-1-benzofuran-2-yl)methanone
CID 5091000
(3-methyl-5-morpholin-4-ylsulfonyl-1-benzofuran-2-yl)-piperidin-1-ylmethanone
CID 4089524
3-methyl-N-(2-methylcyclohexyl)-5-pyrrolidin-1-ylsulfonyl-1-benzofuran-2-carboxamide
CID 5220536
3-methyl-5-pyrrolidin-1-ylsulfonyl-N-(1,2,3,4-tetrahydronaphthalen-1-yl)-1-benzofuran-2-carboxamide
CID 3487710

Frequently Asked Questions

What is the IUPAC name of 5-(azepan-1-ylsulfonyl)-N-(3-chloro-2-methylphenyl)-3-methyl-1-benzofuran-2-carboxamide?
The IUPAC name of 5-(azepan-1-ylsulfonyl)-N-(3-chloro-2-methylphenyl)-3-methyl-1-benzofuran-2-carboxamide (CID 4246543) is 5-(azepan-1-ylsulfonyl)-N-(3-chloro-2-methylphenyl)-3-methyl-1-benzofuran-2-carboxamide.
What is the SMILES notation for 5-(azepan-1-ylsulfonyl)-N-(3-chloro-2-methylphenyl)-3-methyl-1-benzofuran-2-carboxamide?
The canonical SMILES for 5-(azepan-1-ylsulfonyl)-N-(3-chloro-2-methylphenyl)-3-methyl-1-benzofuran-2-carboxamide is Cc1c(Cl)cccc1NC(=O)c1oc2ccc(S(=O)(=O)N3CCCCCC3)cc2c1C.
What is the InChIKey of 5-(azepan-1-ylsulfonyl)-N-(3-chloro-2-methylphenyl)-3-methyl-1-benzofuran-2-carboxamide?
The InChIKey is QQYMMFNSYWUZFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25ClN2O4S/c1-15-18-14-17(31(28,29)26-12-5-3-4-6-13-26)10-11-21(18)30-22(15)23(27)25-20-9-7-8-19(24)16(20)2/h7-11,14H,3-6,12-13H2,1-2H3,(H,25,27).
What are the key properties of 5-(azepan-1-ylsulfonyl)-N-(3-chloro-2-methylphenyl)-3-methyl-1-benzofuran-2-carboxamide?
5-(azepan-1-ylsulfonyl)-N-(3-chloro-2-methylphenyl)-3-methyl-1-benzofuran-2-carboxamide has a molecular weight of 460.98 g/mol, XLogP of 5.52, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(azepan-1-ylsulfonyl)-N-(3-chloro-2-methylphenyl)-3-methyl-1-benzofuran-2-carboxamide is sourced from PubChem (CID 4246543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).