3-chloro-N-methyl-N-(2-oxo-2-piperazin-1-ylethyl)benzenesulfonamide

C13H18ClN3O3S — CID 61018552

IUPAC3-chloro-N-methyl-N-(2-oxo-2-piperazin-1-ylethyl)benzenesulfonamide
SMILESCN(CC(=O)N1CCNCC1)S(=O)(=O)c1cccc(Cl)c1
InChIInChI=1S/C13H18ClN3O3S/c1-16(10-13(18)17-7-5-15-6-8-17)21(19,20)12-4-2-3-11(14)9-12/h2-4,9,15H,5-8,10H2,1H3
InChIKeyQUVAQOLEAFKBPD-UHFFFAOYSA-N
MW331.82 g/mol
LogP0.39
Rot. Bonds4

About 3-chloro-N-methyl-N-(2-oxo-2-piperazin-1-ylethyl)benzenesulfonamide

3-chloro-N-methyl-N-(2-oxo-2-piperazin-1-ylethyl)benzenesulfonamide (PubChem CID 61018552) has the molecular formula C13H18ClN3O3S and a molecular weight of 331.82 g/mol. Its IUPAC name is 3-chloro-N-methyl-N-(2-oxo-2-piperazin-1-ylethyl)benzenesulfonamide.

Molecular Properties

Compound Name3-chloro-N-methyl-N-(2-oxo-2-piperazin-1-ylethyl)benzenesulfonamide
PubChem CID61018552
Molecular FormulaC13H18ClN3O3S
Molecular Weight331.82 g/mol
Exact Mass331.08
IUPAC Name3-chloro-N-methyl-N-(2-oxo-2-piperazin-1-ylethyl)benzenesulfonamide
SMILESCN(CC(=O)N1CCNCC1)S(=O)(=O)c1cccc(Cl)c1
InChIInChI=1S/C13H18ClN3O3S/c1-16(10-13(18)17-7-5-15-6-8-17)21(19,20)12-4-2-3-11(14)9-12/h2-4,9,15H,5-8,10H2,1H3
InChIKeyQUVAQOLEAFKBPD-UHFFFAOYSA-N
XLogP0.39
TPSA69.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.82
LogP ≤ 50.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3,5-dichloro-N-methyl-N-(2-oxo-2-piperazin-1-ylethyl)benzenesulfonamide
CID 119967371
4-chloro-2-fluoro-N-methyl-N-(2-oxo-2-piperazin-1-ylethyl)benzenesulfonamide
CID 119967488
2,3-dichloro-N-methyl-N-(2-oxo-2-piperazin-1-ylethyl)benzenesulfonamide;hydrochloride
CID 119967368
2-chloro-N-methyl-N-(2-oxo-2-piperazin-1-ylethyl)benzenesulfonamide
CID 61018551
4-iodo-N-methyl-N-(2-oxo-2-piperazin-1-ylethyl)benzenesulfonamide
CID 61018949
4-bromo-N,3-dimethyl-N-(2-oxo-2-piperazin-1-ylethyl)benzenesulfonamide;hydrochloride
CID 119967420
2,6-difluoro-N-methyl-N-(2-oxo-2-piperazin-1-ylethyl)benzenesulfonamide;hydrochloride
CID 119967328
N-[2-(1,4-diazepan-1-yl)-2-oxoethyl]-N-methylpyridine-3-sulfonamide
CID 119414940
5-chloro-N-methyl-N-(2-oxo-2-piperazin-1-ylethyl)thiophene-2-sulfonamide;hydrochloride
CID 119401193
methyl 4-[methyl-(2-oxo-2-piperazin-1-ylethyl)sulfamoyl]benzoate
CID 119967426
5-bromo-4-chloro-N-methyl-N-(2-oxo-2-piperazin-1-ylethyl)thiophene-2-sulfonamide
CID 80577583
2-[2-(3-chlorophenoxy)ethyl-methylamino]-1-piperazin-1-ylethanone;hydrochloride
CID 119915397

Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-methyl-N-(2-oxo-2-piperazin-1-ylethyl)benzenesulfonamide?
The IUPAC name of 3-chloro-N-methyl-N-(2-oxo-2-piperazin-1-ylethyl)benzenesulfonamide (CID 61018552) is 3-chloro-N-methyl-N-(2-oxo-2-piperazin-1-ylethyl)benzenesulfonamide.
What is the SMILES notation for 3-chloro-N-methyl-N-(2-oxo-2-piperazin-1-ylethyl)benzenesulfonamide?
The canonical SMILES for 3-chloro-N-methyl-N-(2-oxo-2-piperazin-1-ylethyl)benzenesulfonamide is CN(CC(=O)N1CCNCC1)S(=O)(=O)c1cccc(Cl)c1.
What is the InChIKey of 3-chloro-N-methyl-N-(2-oxo-2-piperazin-1-ylethyl)benzenesulfonamide?
The InChIKey is QUVAQOLEAFKBPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18ClN3O3S/c1-16(10-13(18)17-7-5-15-6-8-17)21(19,20)12-4-2-3-11(14)9-12/h2-4,9,15H,5-8,10H2,1H3.
What are the key properties of 3-chloro-N-methyl-N-(2-oxo-2-piperazin-1-ylethyl)benzenesulfonamide?
3-chloro-N-methyl-N-(2-oxo-2-piperazin-1-ylethyl)benzenesulfonamide has a molecular weight of 331.82 g/mol, XLogP of 0.39, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N-methyl-N-(2-oxo-2-piperazin-1-ylethyl)benzenesulfonamide is sourced from PubChem (CID 61018552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).