N-[3-(azepan-1-ylsulfonyl)phenyl]-4-methoxybenzenesulfonamide

C19H24N2O5S2 — CID 4660601

IUPACN-[3-(azepan-1-ylsulfonyl)phenyl]-4-methoxybenzenesulfonamide
SMILESCOc1ccc(S(=O)(=O)Nc2cccc(S(=O)(=O)N3CCCCCC3)c2)cc1
InChIInChI=1S/C19H24N2O5S2/c1-26-17-9-11-18(12-10-17)27(22,23)20-16-7-6-8-19(15-16)28(24,25)21-13-4-2-3-5-14-21/h6-12,15,20H,2-5,13-14H2,1H3
InChIKeyGBTXRDVQCUXLHO-UHFFFAOYSA-N
MW424.54 g/mol
LogP3.06
Rot. Bonds6

About N-[3-(azepan-1-ylsulfonyl)phenyl]-4-methoxybenzenesulfonamide

N-[3-(azepan-1-ylsulfonyl)phenyl]-4-methoxybenzenesulfonamide (PubChem CID 4660601) has the molecular formula C19H24N2O5S2 and a molecular weight of 424.54 g/mol. Its IUPAC name is N-[3-(azepan-1-ylsulfonyl)phenyl]-4-methoxybenzenesulfonamide.

Molecular Properties

Compound NameN-[3-(azepan-1-ylsulfonyl)phenyl]-4-methoxybenzenesulfonamide
PubChem CID4660601
Molecular FormulaC19H24N2O5S2
Molecular Weight424.54 g/mol
Exact Mass424.11
IUPAC NameN-[3-(azepan-1-ylsulfonyl)phenyl]-4-methoxybenzenesulfonamide
SMILESCOc1ccc(S(=O)(=O)Nc2cccc(S(=O)(=O)N3CCCCCC3)c2)cc1
InChIInChI=1S/C19H24N2O5S2/c1-26-17-9-11-18(12-10-17)27(22,23)20-16-7-6-8-19(15-16)28(24,25)21-13-4-2-3-5-14-21/h6-12,15,20H,2-5,13-14H2,1H3
InChIKeyGBTXRDVQCUXLHO-UHFFFAOYSA-N
XLogP3.06
TPSA92.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.54
LogP ≤ 53.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze N-[3-(azepan-1-ylsulfonyl)phenyl]-4-methoxybenzenesulfonamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[3-(azepan-1-ylsulfonyl)phenyl]-4-methoxybenzenesulfonamide?
The IUPAC name of N-[3-(azepan-1-ylsulfonyl)phenyl]-4-methoxybenzenesulfonamide (CID 4660601) is N-[3-(azepan-1-ylsulfonyl)phenyl]-4-methoxybenzenesulfonamide.
What is the SMILES notation for N-[3-(azepan-1-ylsulfonyl)phenyl]-4-methoxybenzenesulfonamide?
The canonical SMILES for N-[3-(azepan-1-ylsulfonyl)phenyl]-4-methoxybenzenesulfonamide is COc1ccc(S(=O)(=O)Nc2cccc(S(=O)(=O)N3CCCCCC3)c2)cc1.
What is the InChIKey of N-[3-(azepan-1-ylsulfonyl)phenyl]-4-methoxybenzenesulfonamide?
The InChIKey is GBTXRDVQCUXLHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24N2O5S2/c1-26-17-9-11-18(12-10-17)27(22,23)20-16-7-6-8-19(15-16)28(24,25)21-13-4-2-3-5-14-21/h6-12,15,20H,2-5,13-14H2,1H3.
What are the key properties of N-[3-(azepan-1-ylsulfonyl)phenyl]-4-methoxybenzenesulfonamide?
N-[3-(azepan-1-ylsulfonyl)phenyl]-4-methoxybenzenesulfonamide has a molecular weight of 424.54 g/mol, XLogP of 3.06, 6 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)phenyl]-4-methoxybenzenesulfonamide is sourced from PubChem (CID 4660601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).