5-[2-(4-methoxyphenyl)azepane-1-carbonyl]-2-methylbenzenesulfonamide

C21H26N2O4S — CID 78825743

IUPAC5-[2-(4-methoxyphenyl)azepane-1-carbonyl]-2-methylbenzenesulfonamide
SMILESCOc1ccc(C2CCCCCN2C(=O)c2ccc(C)c(S(N)(=O)=O)c2)cc1
InChIInChI=1S/C21H26N2O4S/c1-15-7-8-17(14-20(15)28(22,25)26)21(24)23-13-5-3-4-6-19(23)16-9-11-18(27-2)12-10-16/h7-12,14,19H,3-6,13H2,1-2H3,(H2,22,25,26)
InChIKeyBKZXSQQFVPTHQO-UHFFFAOYSA-N
MW402.52 g/mol
LogP3.41
Rot. Bonds4

About 5-[2-(4-methoxyphenyl)azepane-1-carbonyl]-2-methylbenzenesulfonamide

5-[2-(4-methoxyphenyl)azepane-1-carbonyl]-2-methylbenzenesulfonamide (PubChem CID 78825743) has the molecular formula C21H26N2O4S and a molecular weight of 402.52 g/mol. Its IUPAC name is 5-[2-(4-methoxyphenyl)azepane-1-carbonyl]-2-methylbenzenesulfonamide.

Molecular Properties

Compound Name5-[2-(4-methoxyphenyl)azepane-1-carbonyl]-2-methylbenzenesulfonamide
PubChem CID78825743
Molecular FormulaC21H26N2O4S
Molecular Weight402.52 g/mol
Exact Mass402.16
IUPAC Name5-[2-(4-methoxyphenyl)azepane-1-carbonyl]-2-methylbenzenesulfonamide
SMILESCOc1ccc(C2CCCCCN2C(=O)c2ccc(C)c(S(N)(=O)=O)c2)cc1
InChIInChI=1S/C21H26N2O4S/c1-15-7-8-17(14-20(15)28(22,25)26)21(24)23-13-5-3-4-6-19(23)16-9-11-18(27-2)12-10-16/h7-12,14,19H,3-6,13H2,1-2H3,(H2,22,25,26)
InChIKeyBKZXSQQFVPTHQO-UHFFFAOYSA-N
XLogP3.41
TPSA89.70 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.52
LogP ≤ 53.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[5-[(2R)-2-(4-methoxyphenyl)azepane-1-carbonyl]-2-methylphenyl]methanesulfonamide
CID 51933466
[(2S)-2-(4-methoxyphenyl)azepan-1-yl]-(4-methoxy-3-pyrrolidin-1-ylsulfonylphenyl)methanone
CID 25433626
[(2R)-2-(4-methoxyphenyl)azepan-1-yl]-(3-methylsulfonylphenyl)methanone
CID 9361971
4-[(2R)-2-(4-methoxyphenyl)azepane-1-carbonyl]-N-propan-2-ylbenzenesulfonamide
CID 26996046
[2-(4-methylphenyl)pyrrolidin-1-yl]-(4-methyl-3-piperidin-1-ylsulfonylphenyl)methanone
CID 55551826
[(2S)-2-(4-methoxyphenyl)pyrrolidin-1-yl]-(4-methylphenyl)methanone
CID 26663793
N-[4-[(2S)-2-(4-methoxyphenyl)azepane-1-carbonyl]phenyl]cyclopropanecarboxamide
CID 31797117
furan-3-yl-[2-(4-methoxyphenyl)azepan-1-yl]methanone
CID 51267049
[4-(difluoromethoxy)-3-methoxyphenyl]-[(2R)-2-(4-methoxyphenyl)azepan-1-yl]methanone
CID 31796792
2-[[4-[2-(4-methoxyphenyl)azepane-1-carbonyl]phenyl]sulfonylamino]acetamide
CID 45281368
1-[4-[2-(4-methoxyphenyl)azepane-1-carbonyl]phenyl]pyrrolidine-2,5-dione
CID 46637926
5-(2,3-dimethylpiperidine-1-carbonyl)-2-methylbenzenesulfonamide
CID 65386146

Frequently Asked Questions

What is the IUPAC name of 5-[2-(4-methoxyphenyl)azepane-1-carbonyl]-2-methylbenzenesulfonamide?
The IUPAC name of 5-[2-(4-methoxyphenyl)azepane-1-carbonyl]-2-methylbenzenesulfonamide (CID 78825743) is 5-[2-(4-methoxyphenyl)azepane-1-carbonyl]-2-methylbenzenesulfonamide.
What is the SMILES notation for 5-[2-(4-methoxyphenyl)azepane-1-carbonyl]-2-methylbenzenesulfonamide?
The canonical SMILES for 5-[2-(4-methoxyphenyl)azepane-1-carbonyl]-2-methylbenzenesulfonamide is COc1ccc(C2CCCCCN2C(=O)c2ccc(C)c(S(N)(=O)=O)c2)cc1.
What is the InChIKey of 5-[2-(4-methoxyphenyl)azepane-1-carbonyl]-2-methylbenzenesulfonamide?
The InChIKey is BKZXSQQFVPTHQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N2O4S/c1-15-7-8-17(14-20(15)28(22,25)26)21(24)23-13-5-3-4-6-19(23)16-9-11-18(27-2)12-10-16/h7-12,14,19H,3-6,13H2,1-2H3,(H2,22,25,26).
What are the key properties of 5-[2-(4-methoxyphenyl)azepane-1-carbonyl]-2-methylbenzenesulfonamide?
5-[2-(4-methoxyphenyl)azepane-1-carbonyl]-2-methylbenzenesulfonamide has a molecular weight of 402.52 g/mol, XLogP of 3.41, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-(4-methoxyphenyl)azepane-1-carbonyl]-2-methylbenzenesulfonamide is sourced from PubChem (CID 78825743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).