3-chloro-4-methyl-N-[[(6S)-1,4-oxazepan-6-yl]methyl]benzenesulfonamide

C13H19ClN2O3S — CID 95712702

IUPAC3-chloro-4-methyl-N-[[(6S)-1,4-oxazepan-6-yl]methyl]benzenesulfonamide
SMILESCc1ccc(S(=O)(=O)NC[C@@H]2CNCCOC2)cc1Cl
InChIInChI=1S/C13H19ClN2O3S/c1-10-2-3-12(6-13(10)14)20(17,18)16-8-11-7-15-4-5-19-9-11/h2-3,6,11,15-16H,4-5,7-9H2,1H3/t11-/m0/s1
InChIKeyASVDKNKRVHFEJU-NSHDSACASA-N
MW318.83 g/mol
LogP1.16
Rot. Bonds4

About 3-chloro-4-methyl-N-[[(6S)-1,4-oxazepan-6-yl]methyl]benzenesulfonamide

3-chloro-4-methyl-N-[[(6S)-1,4-oxazepan-6-yl]methyl]benzenesulfonamide (PubChem CID 95712702) has the molecular formula C13H19ClN2O3S and a molecular weight of 318.83 g/mol. Its IUPAC name is 3-chloro-4-methyl-N-[[(6S)-1,4-oxazepan-6-yl]methyl]benzenesulfonamide.

Molecular Properties

Compound Name3-chloro-4-methyl-N-[[(6S)-1,4-oxazepan-6-yl]methyl]benzenesulfonamide
PubChem CID95712702
Molecular FormulaC13H19ClN2O3S
Molecular Weight318.83 g/mol
Exact Mass318.08
IUPAC Name3-chloro-4-methyl-N-[[(6S)-1,4-oxazepan-6-yl]methyl]benzenesulfonamide
SMILESCc1ccc(S(=O)(=O)NC[C@@H]2CNCCOC2)cc1Cl
InChIInChI=1S/C13H19ClN2O3S/c1-10-2-3-12(6-13(10)14)20(17,18)16-8-11-7-15-4-5-19-9-11/h2-3,6,11,15-16H,4-5,7-9H2,1H3/t11-/m0/s1
InChIKeyASVDKNKRVHFEJU-NSHDSACASA-N
XLogP1.16
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.83
LogP ≤ 51.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 3-chloro-4-methyl-N-[[(6S)-1,4-oxazepan-6-yl]methyl]benzenesulfonamide with MolForge

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

Launch Full Analysis

Related Compounds

3-chloro-4-methyl-N-(1,4-oxazepan-6-ylmethyl)benzenesulfonamide;hydrochloride
CID 154886414
3,5-dimethyl-N-(1,4-oxazepan-6-ylmethyl)benzenesulfonamide
CID 56915452
4-methoxy-3,5-dimethyl-N-[[(6S)-1,4-oxazepan-6-yl]methyl]benzenesulfonamide
CID 95868947
4-methoxy-3,5-dimethyl-N-(1,4-oxazepan-6-ylmethyl)benzenesulfonamide
CID 56882465
3-chloro-N-[(3-chloro-4-methylphenyl)methyl]-4-methylbenzenesulfonamide
CID 3673362
3-chloro-4-methyl-N-(2-piperazin-1-ylethyl)benzenesulfonamide
CID 119966394
3-chloro-N-[(3R,4R)-4-hydroxyoxan-3-yl]-4-methylbenzenesulfonamide
CID 91796047
3,5-dichloro-4-methyl-N-[[(6R)-1,4-oxazepan-6-yl]methyl]benzamide
CID 97193785
4-methyl-N-(pyrrolidin-3-ylmethyl)benzenesulfonamide
CID 80563394
3-chloro-4-methyl-N-(3-methylpiperidin-4-yl)benzenesulfonamide
CID 120725299
N-[2-methyl-5-(piperidin-3-ylmethylsulfamoyl)phenyl]acetamide
CID 119968504
3-chloro-4-methyl-N-(oxan-4-yl)benzenesulfonamide
CID 110726898

Frequently Asked Questions

What is the IUPAC name of 3-chloro-4-methyl-N-[[(6S)-1,4-oxazepan-6-yl]methyl]benzenesulfonamide?
The IUPAC name of 3-chloro-4-methyl-N-[[(6S)-1,4-oxazepan-6-yl]methyl]benzenesulfonamide (CID 95712702) is 3-chloro-4-methyl-N-[[(6S)-1,4-oxazepan-6-yl]methyl]benzenesulfonamide.
What is the SMILES notation for 3-chloro-4-methyl-N-[[(6S)-1,4-oxazepan-6-yl]methyl]benzenesulfonamide?
The canonical SMILES for 3-chloro-4-methyl-N-[[(6S)-1,4-oxazepan-6-yl]methyl]benzenesulfonamide is Cc1ccc(S(=O)(=O)NC[C@@H]2CNCCOC2)cc1Cl.
What is the InChIKey of 3-chloro-4-methyl-N-[[(6S)-1,4-oxazepan-6-yl]methyl]benzenesulfonamide?
The InChIKey is ASVDKNKRVHFEJU-NSHDSACASA-N. The full InChI is InChI=1S/C13H19ClN2O3S/c1-10-2-3-12(6-13(10)14)20(17,18)16-8-11-7-15-4-5-19-9-11/h2-3,6,11,15-16H,4-5,7-9H2,1H3/t11-/m0/s1.
What are the key properties of 3-chloro-4-methyl-N-[[(6S)-1,4-oxazepan-6-yl]methyl]benzenesulfonamide?
3-chloro-4-methyl-N-[[(6S)-1,4-oxazepan-6-yl]methyl]benzenesulfonamide has a molecular weight of 318.83 g/mol, XLogP of 1.16, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-4-methyl-N-[[(6S)-1,4-oxazepan-6-yl]methyl]benzenesulfonamide is sourced from PubChem (CID 95712702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).