3-chloro-4-methyl-N-(2-piperazin-1-ylethyl)benzenesulfonamide

C13H20ClN3O2S — CID 119966394

IUPAC3-chloro-4-methyl-N-(2-piperazin-1-ylethyl)benzenesulfonamide
SMILESCc1ccc(S(=O)(=O)NCCN2CCNCC2)cc1Cl
InChIInChI=1S/C13H20ClN3O2S/c1-11-2-3-12(10-13(11)14)20(18,19)16-6-9-17-7-4-15-5-8-17/h2-3,10,15-16H,4-9H2,1H3
InChIKeyBEEVBVLPTSKLQA-UHFFFAOYSA-N
MW317.84 g/mol
LogP0.83
Rot. Bonds5

About 3-chloro-4-methyl-N-(2-piperazin-1-ylethyl)benzenesulfonamide

3-chloro-4-methyl-N-(2-piperazin-1-ylethyl)benzenesulfonamide (PubChem CID 119966394) has the molecular formula C13H20ClN3O2S and a molecular weight of 317.84 g/mol. Its IUPAC name is 3-chloro-4-methyl-N-(2-piperazin-1-ylethyl)benzenesulfonamide.

Molecular Properties

Compound Name3-chloro-4-methyl-N-(2-piperazin-1-ylethyl)benzenesulfonamide
PubChem CID119966394
Molecular FormulaC13H20ClN3O2S
Molecular Weight317.84 g/mol
Exact Mass317.10
IUPAC Name3-chloro-4-methyl-N-(2-piperazin-1-ylethyl)benzenesulfonamide
SMILESCc1ccc(S(=O)(=O)NCCN2CCNCC2)cc1Cl
InChIInChI=1S/C13H20ClN3O2S/c1-11-2-3-12(10-13(11)14)20(18,19)16-6-9-17-7-4-15-5-8-17/h2-3,10,15-16H,4-9H2,1H3
InChIKeyBEEVBVLPTSKLQA-UHFFFAOYSA-N
XLogP0.83
TPSA61.44 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.84
LogP ≤ 50.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3-bromo-4-chloro-N-(2-piperazin-1-ylethyl)benzenesulfonamide
CID 106606518
4-bromo-3-methyl-N-(2-piperazin-1-ylethyl)benzenesulfonamide
CID 43605186
3,5-dichloro-N-(2-piperazin-1-ylethyl)benzenesulfonamide
CID 43599808
3-fluoro-4-methyl-N-(3-piperazin-1-ylpropyl)benzenesulfonamide
CID 43607069
5-chloro-4-methyl-N-(2-piperazin-1-ylethyl)thiophene-2-sulfonamide
CID 103100358
4-chloro-N-(3-piperazin-1-ylpropyl)benzenesulfonamide
CID 43443247
3-bromo-N-(2-piperazin-1-ylethyl)benzenesulfonamide
CID 43599810
3-phenyl-N-(2-piperazin-1-ylethyl)benzenesulfonamide
CID 120999788
2-methyl-5-(3-piperazin-1-ylpropylsulfamoyl)benzamide;dihydrochloride
CID 119994544
N-(2-piperazin-1-ylethyl)-4-(trifluoromethyl)benzenesulfonamide
CID 119966218
2,6-dichloro-4-fluoro-N-(2-piperazin-1-ylethyl)benzenesulfonamide;dihydrochloride
CID 120999799
4-bromo-2-chloro-N-(2-piperazin-1-ylethyl)benzenesulfonamide
CID 43599807

Frequently Asked Questions

What is the IUPAC name of 3-chloro-4-methyl-N-(2-piperazin-1-ylethyl)benzenesulfonamide?
The IUPAC name of 3-chloro-4-methyl-N-(2-piperazin-1-ylethyl)benzenesulfonamide (CID 119966394) is 3-chloro-4-methyl-N-(2-piperazin-1-ylethyl)benzenesulfonamide.
What is the SMILES notation for 3-chloro-4-methyl-N-(2-piperazin-1-ylethyl)benzenesulfonamide?
The canonical SMILES for 3-chloro-4-methyl-N-(2-piperazin-1-ylethyl)benzenesulfonamide is Cc1ccc(S(=O)(=O)NCCN2CCNCC2)cc1Cl.
What is the InChIKey of 3-chloro-4-methyl-N-(2-piperazin-1-ylethyl)benzenesulfonamide?
The InChIKey is BEEVBVLPTSKLQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20ClN3O2S/c1-11-2-3-12(10-13(11)14)20(18,19)16-6-9-17-7-4-15-5-8-17/h2-3,10,15-16H,4-9H2,1H3.
What are the key properties of 3-chloro-4-methyl-N-(2-piperazin-1-ylethyl)benzenesulfonamide?
3-chloro-4-methyl-N-(2-piperazin-1-ylethyl)benzenesulfonamide has a molecular weight of 317.84 g/mol, XLogP of 0.83, 5 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-(2-piperazin-1-ylethyl)benzenesulfonamide is sourced from PubChem (CID 119966394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).