5-(azepane-1-carbonyl)-N-(4-methoxyphenyl)-2-methylbenzenesulfonamide

C21H26N2O4S — CID 2431964

IUPAC5-(azepane-1-carbonyl)-N-(4-methoxyphenyl)-2-methylbenzenesulfonamide
SMILESCOc1ccc(NS(=O)(=O)c2cc(C(=O)N3CCCCCC3)ccc2C)cc1
InChIInChI=1S/C21H26N2O4S/c1-16-7-8-17(21(24)23-13-5-3-4-6-14-23)15-20(16)28(25,26)22-18-9-11-19(27-2)12-10-18/h7-12,15,22H,3-6,13-14H2,1-2H3
InChIKeyURWUHUROWSKTOS-UHFFFAOYSA-N
MW402.52 g/mol
LogP3.82
Rot. Bonds5

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

5-(azepane-1-carbonyl)-N-(4-methoxyphenyl)-2-methylbenzenesulfonamide (PubChem CID 2431964) has the molecular formula C21H26N2O4S and a molecular weight of 402.52 g/mol. Its IUPAC name is 5-(azepane-1-carbonyl)-N-(4-methoxyphenyl)-2-methylbenzenesulfonamide.

Molecular Properties

Compound Name5-(azepane-1-carbonyl)-N-(4-methoxyphenyl)-2-methylbenzenesulfonamide
PubChem CID2431964
Molecular FormulaC21H26N2O4S
Molecular Weight402.52 g/mol
Exact Mass402.16
IUPAC Name5-(azepane-1-carbonyl)-N-(4-methoxyphenyl)-2-methylbenzenesulfonamide
SMILESCOc1ccc(NS(=O)(=O)c2cc(C(=O)N3CCCCCC3)ccc2C)cc1
InChIInChI=1S/C21H26N2O4S/c1-16-7-8-17(21(24)23-13-5-3-4-6-14-23)15-20(16)28(25,26)22-18-9-11-19(27-2)12-10-18/h7-12,15,22H,3-6,13-14H2,1-2H3
InChIKeyURWUHUROWSKTOS-UHFFFAOYSA-N
XLogP3.82
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.52
LogP ≤ 53.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-(azepane-1-carbonyl)-N-(4-methoxyphenyl)-2-methylbenzenesulfonamide?
The IUPAC name of 5-(azepane-1-carbonyl)-N-(4-methoxyphenyl)-2-methylbenzenesulfonamide (CID 2431964) is 5-(azepane-1-carbonyl)-N-(4-methoxyphenyl)-2-methylbenzenesulfonamide.
What is the SMILES notation for 5-(azepane-1-carbonyl)-N-(4-methoxyphenyl)-2-methylbenzenesulfonamide?
The canonical SMILES for 5-(azepane-1-carbonyl)-N-(4-methoxyphenyl)-2-methylbenzenesulfonamide is COc1ccc(NS(=O)(=O)c2cc(C(=O)N3CCCCCC3)ccc2C)cc1.
What is the InChIKey of 5-(azepane-1-carbonyl)-N-(4-methoxyphenyl)-2-methylbenzenesulfonamide?
The InChIKey is URWUHUROWSKTOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N2O4S/c1-16-7-8-17(21(24)23-13-5-3-4-6-14-23)15-20(16)28(25,26)22-18-9-11-19(27-2)12-10-18/h7-12,15,22H,3-6,13-14H2,1-2H3.
What are the key properties of 5-(azepane-1-carbonyl)-N-(4-methoxyphenyl)-2-methylbenzenesulfonamide?
5-(azepane-1-carbonyl)-N-(4-methoxyphenyl)-2-methylbenzenesulfonamide has a molecular weight of 402.52 g/mol, XLogP of 3.82, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(azepane-1-carbonyl)-N-(4-methoxyphenyl)-2-methylbenzenesulfonamide is sourced from PubChem (CID 2431964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).