3-chloro-4-methyl-N-(1,4-oxazepan-6-ylmethyl)benzenesulfonamide;hydrochloride

C13H20Cl2N2O3S — CID 154886414

IUPAC3-chloro-4-methyl-N-(1,4-oxazepan-6-ylmethyl)benzenesulfonamide;hydrochloride
SMILESCc1ccc(S(=O)(=O)NCC2CNCCOC2)cc1Cl.Cl
InChIInChI=1S/C13H19ClN2O3S.ClH/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;1H
InChIKeyNMSDDXIUQUEHKZ-UHFFFAOYSA-N
MW355.29 g/mol
LogP1.58
Rot. Bonds4

About 3-chloro-4-methyl-N-(1,4-oxazepan-6-ylmethyl)benzenesulfonamide;hydrochloride

3-chloro-4-methyl-N-(1,4-oxazepan-6-ylmethyl)benzenesulfonamide;hydrochloride (PubChem CID 154886414) has the molecular formula C13H20Cl2N2O3S and a molecular weight of 355.29 g/mol. Its IUPAC name is 3-chloro-4-methyl-N-(1,4-oxazepan-6-ylmethyl)benzenesulfonamide;hydrochloride.

Molecular Properties

Compound Name3-chloro-4-methyl-N-(1,4-oxazepan-6-ylmethyl)benzenesulfonamide;hydrochloride
PubChem CID154886414
Molecular FormulaC13H20Cl2N2O3S
Molecular Weight355.29 g/mol
Exact Mass354.06
IUPAC Name3-chloro-4-methyl-N-(1,4-oxazepan-6-ylmethyl)benzenesulfonamide;hydrochloride
SMILESCc1ccc(S(=O)(=O)NCC2CNCCOC2)cc1Cl.Cl
InChIInChI=1S/C13H19ClN2O3S.ClH/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;1H
InChIKeyNMSDDXIUQUEHKZ-UHFFFAOYSA-N
XLogP1.58
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.29
LogP ≤ 51.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3-chloro-4-methyl-N-[[(6S)-1,4-oxazepan-6-yl]methyl]benzenesulfonamide
CID 95712702
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
N-[2-methyl-5-(piperidin-3-ylmethylsulfamoyl)phenyl]acetamide;hydrochloride
CID 119968503
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
6-chloro-N-(1,4-oxazepan-6-ylmethyl)imidazo[2,1-b][1,3]thiazole-5-sulfonamide;hydrochloride
CID 154887578
3-chloro-4-methyl-N-(3-methylpiperidin-4-yl)benzenesulfonamide
CID 120725299

Frequently Asked Questions

What is the IUPAC name of 3-chloro-4-methyl-N-(1,4-oxazepan-6-ylmethyl)benzenesulfonamide;hydrochloride?
The IUPAC name of 3-chloro-4-methyl-N-(1,4-oxazepan-6-ylmethyl)benzenesulfonamide;hydrochloride (CID 154886414) is 3-chloro-4-methyl-N-(1,4-oxazepan-6-ylmethyl)benzenesulfonamide;hydrochloride.
What is the SMILES notation for 3-chloro-4-methyl-N-(1,4-oxazepan-6-ylmethyl)benzenesulfonamide;hydrochloride?
The canonical SMILES for 3-chloro-4-methyl-N-(1,4-oxazepan-6-ylmethyl)benzenesulfonamide;hydrochloride is Cc1ccc(S(=O)(=O)NCC2CNCCOC2)cc1Cl.Cl.
What is the InChIKey of 3-chloro-4-methyl-N-(1,4-oxazepan-6-ylmethyl)benzenesulfonamide;hydrochloride?
The InChIKey is NMSDDXIUQUEHKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19ClN2O3S.ClH/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;1H.
What are the key properties of 3-chloro-4-methyl-N-(1,4-oxazepan-6-ylmethyl)benzenesulfonamide;hydrochloride?
3-chloro-4-methyl-N-(1,4-oxazepan-6-ylmethyl)benzenesulfonamide;hydrochloride has a molecular weight of 355.29 g/mol, XLogP of 1.58, 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-(1,4-oxazepan-6-ylmethyl)benzenesulfonamide;hydrochloride is sourced from PubChem (CID 154886414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).