3-chloro-4-methyl-N-[2-(4-methylpiperazin-1-yl)sulfonylethyl]benzenesulfonamide

C14H22ClN3O4S2 — CID 110345304

IUPAC3-chloro-4-methyl-N-[2-(4-methylpiperazin-1-yl)sulfonylethyl]benzenesulfonamide
SMILESCc1ccc(S(=O)(=O)NCCS(=O)(=O)N2CCN(C)CC2)cc1Cl
InChIInChI=1S/C14H22ClN3O4S2/c1-12-3-4-13(11-14(12)15)24(21,22)16-5-10-23(19,20)18-8-6-17(2)7-9-18/h3-4,11,16H,5-10H2,1-2H3
InChIKeyYTKICUIHLIHSSW-UHFFFAOYSA-N
MW395.93 g/mol
LogP0.50
Rot. Bonds6

About 3-chloro-4-methyl-N-[2-(4-methylpiperazin-1-yl)sulfonylethyl]benzenesulfonamide

3-chloro-4-methyl-N-[2-(4-methylpiperazin-1-yl)sulfonylethyl]benzenesulfonamide (PubChem CID 110345304) has the molecular formula C14H22ClN3O4S2 and a molecular weight of 395.93 g/mol. Its IUPAC name is 3-chloro-4-methyl-N-[2-(4-methylpiperazin-1-yl)sulfonylethyl]benzenesulfonamide.

Molecular Properties

Compound Name3-chloro-4-methyl-N-[2-(4-methylpiperazin-1-yl)sulfonylethyl]benzenesulfonamide
PubChem CID110345304
Molecular FormulaC14H22ClN3O4S2
Molecular Weight395.93 g/mol
Exact Mass395.07
IUPAC Name3-chloro-4-methyl-N-[2-(4-methylpiperazin-1-yl)sulfonylethyl]benzenesulfonamide
SMILESCc1ccc(S(=O)(=O)NCCS(=O)(=O)N2CCN(C)CC2)cc1Cl
InChIInChI=1S/C14H22ClN3O4S2/c1-12-3-4-13(11-14(12)15)24(21,22)16-5-10-23(19,20)18-8-6-17(2)7-9-18/h3-4,11,16H,5-10H2,1-2H3
InChIKeyYTKICUIHLIHSSW-UHFFFAOYSA-N
XLogP0.50
TPSA86.79 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.93
LogP ≤ 50.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[2-(4-methylpiperazin-1-yl)sulfonylethyl]-3-nitrobenzenesulfonamide
CID 110345320
3-chloro-4-methoxy-N-(2-piperidin-1-ylsulfonylethyl)benzenesulfonamide
CID 110287612
3-chloro-4-methyl-N-[3-methyl-2-(4-methylpiperazin-1-yl)butyl]benzenesulfonamide
CID 110403191
3,4-dichloro-N-(2-methylsulfonylethyl)benzenesulfonamide
CID 110359442
3-chloro-4-methyl-N-(2-piperazin-1-ylethyl)benzenesulfonamide
CID 119966394
N-(3-aminopropyl)-3-chloro-4-methylbenzenesulfonamide;hydrochloride
CID 119962113
2-chloro-4-(2-methylsulfonylethylsulfamoyl)benzoic acid
CID 107089953
3-chloro-4-methyl-N-[2-(4-methylpiperazin-1-yl)-2-thiophen-3-ylethyl]benzenesulfonamide
CID 16932983
3-amino-4-chloro-N-[2-(4-methylpiperazin-1-yl)ethyl]benzenesulfonamide
CID 60924809
3-chloro-4-cyano-N-[2-(4-methylpiperazin-1-yl)ethyl]benzenesulfonamide
CID 51115598
3-chloro-N-[(3-chloro-4-methylphenyl)methyl]-4-methylbenzenesulfonamide
CID 3673362
3-chloro-4-methyl-N-(2-phenylethyl)benzenesulfonamide
CID 3482248

Frequently Asked Questions

What is the IUPAC name of 3-chloro-4-methyl-N-[2-(4-methylpiperazin-1-yl)sulfonylethyl]benzenesulfonamide?
The IUPAC name of 3-chloro-4-methyl-N-[2-(4-methylpiperazin-1-yl)sulfonylethyl]benzenesulfonamide (CID 110345304) is 3-chloro-4-methyl-N-[2-(4-methylpiperazin-1-yl)sulfonylethyl]benzenesulfonamide.
What is the SMILES notation for 3-chloro-4-methyl-N-[2-(4-methylpiperazin-1-yl)sulfonylethyl]benzenesulfonamide?
The canonical SMILES for 3-chloro-4-methyl-N-[2-(4-methylpiperazin-1-yl)sulfonylethyl]benzenesulfonamide is Cc1ccc(S(=O)(=O)NCCS(=O)(=O)N2CCN(C)CC2)cc1Cl.
What is the InChIKey of 3-chloro-4-methyl-N-[2-(4-methylpiperazin-1-yl)sulfonylethyl]benzenesulfonamide?
The InChIKey is YTKICUIHLIHSSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22ClN3O4S2/c1-12-3-4-13(11-14(12)15)24(21,22)16-5-10-23(19,20)18-8-6-17(2)7-9-18/h3-4,11,16H,5-10H2,1-2H3.
What are the key properties of 3-chloro-4-methyl-N-[2-(4-methylpiperazin-1-yl)sulfonylethyl]benzenesulfonamide?
3-chloro-4-methyl-N-[2-(4-methylpiperazin-1-yl)sulfonylethyl]benzenesulfonamide has a molecular weight of 395.93 g/mol, XLogP of 0.50, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-4-methyl-N-[2-(4-methylpiperazin-1-yl)sulfonylethyl]benzenesulfonamide is sourced from PubChem (CID 110345304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).