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

C17H25ClN4O2S — CID 60531244

IUPAC4-chloro-3-cyano-N-[3-methyl-2-(4-methylpiperazin-1-yl)butyl]benzenesulfonamide
SMILESCC(C)C(CNS(=O)(=O)c1ccc(Cl)c(C#N)c1)N1CCN(C)CC1
InChIInChI=1S/C17H25ClN4O2S/c1-13(2)17(22-8-6-21(3)7-9-22)12-20-25(23,24)15-4-5-16(18)14(10-15)11-19/h4-5,10,13,17,20H,6-9,12H2,1-3H3
InChIKeyQWAULSLMRIKYPH-UHFFFAOYSA-N
MW384.93 g/mol
LogP1.76
Rot. Bonds6

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

4-chloro-3-cyano-N-[3-methyl-2-(4-methylpiperazin-1-yl)butyl]benzenesulfonamide (PubChem CID 60531244) has the molecular formula C17H25ClN4O2S and a molecular weight of 384.93 g/mol. Its IUPAC name is 4-chloro-3-cyano-N-[3-methyl-2-(4-methylpiperazin-1-yl)butyl]benzenesulfonamide.

Molecular Properties

Compound Name4-chloro-3-cyano-N-[3-methyl-2-(4-methylpiperazin-1-yl)butyl]benzenesulfonamide
PubChem CID60531244
Molecular FormulaC17H25ClN4O2S
Molecular Weight384.93 g/mol
Exact Mass384.14
IUPAC Name4-chloro-3-cyano-N-[3-methyl-2-(4-methylpiperazin-1-yl)butyl]benzenesulfonamide
SMILESCC(C)C(CNS(=O)(=O)c1ccc(Cl)c(C#N)c1)N1CCN(C)CC1
InChIInChI=1S/C17H25ClN4O2S/c1-13(2)17(22-8-6-21(3)7-9-22)12-20-25(23,24)15-4-5-16(18)14(10-15)11-19/h4-5,10,13,17,20H,6-9,12H2,1-3H3
InChIKeyQWAULSLMRIKYPH-UHFFFAOYSA-N
XLogP1.76
TPSA76.44 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.93
LogP ≤ 51.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 4-chloro-3-cyano-N-[3-methyl-2-(4-methylpiperazin-1-yl)butyl]benzenesulfonamide with MolForge

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Related Compounds

3-chloro-4-methyl-N-[3-methyl-2-(4-methylpiperazin-1-yl)butyl]benzenesulfonamide
CID 110403191
3-chloro-4-methoxy-N-[3-methyl-2-(4-methylpiperazin-1-yl)butyl]benzenesulfonamide
CID 110403190
3-methyl-N-[(2S)-3-methyl-2-(4-methylpiperazin-1-yl)butyl]benzenesulfonamide
CID 94249189
4-chloro-3-cyano-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)benzenesulfonamide;hydrochloride
CID 120778555
3-chloro-4-cyano-N-[2-(4-methylpiperazin-1-yl)ethyl]benzenesulfonamide
CID 51115598
2-cyano-N-(3-methyl-2-pyrrolidin-1-ylbutyl)benzenesulfonamide
CID 110403097
3-chloro-N-[(2S)-3-methyl-2-morpholin-4-ylbutyl]benzenesulfonamide
CID 32683344
4-fluoro-N-(3-methyl-2-piperidin-1-ylbutyl)benzenesulfonamide
CID 110402904
4-chloro-3-cyano-N-[3-(methylamino)propyl]benzenesulfonamide
CID 119964778
5-methyl-N-[3-methyl-2-(4-methylpiperazin-1-yl)butyl]thiophene-2-sulfonamide
CID 56685915
4-chloro-3-cyano-N-[3-(methylamino)propyl]benzenesulfonamide;hydrochloride
CID 119964777
2,5-dimethyl-N-[3-methyl-2-(4-methylpiperazin-1-yl)butyl]thiophene-3-sulfonamide
CID 78878039

Frequently Asked Questions

What is the IUPAC name of 4-chloro-3-cyano-N-[3-methyl-2-(4-methylpiperazin-1-yl)butyl]benzenesulfonamide?
The IUPAC name of 4-chloro-3-cyano-N-[3-methyl-2-(4-methylpiperazin-1-yl)butyl]benzenesulfonamide (CID 60531244) is 4-chloro-3-cyano-N-[3-methyl-2-(4-methylpiperazin-1-yl)butyl]benzenesulfonamide.
What is the SMILES notation for 4-chloro-3-cyano-N-[3-methyl-2-(4-methylpiperazin-1-yl)butyl]benzenesulfonamide?
The canonical SMILES for 4-chloro-3-cyano-N-[3-methyl-2-(4-methylpiperazin-1-yl)butyl]benzenesulfonamide is CC(C)C(CNS(=O)(=O)c1ccc(Cl)c(C#N)c1)N1CCN(C)CC1.
What is the InChIKey of 4-chloro-3-cyano-N-[3-methyl-2-(4-methylpiperazin-1-yl)butyl]benzenesulfonamide?
The InChIKey is QWAULSLMRIKYPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25ClN4O2S/c1-13(2)17(22-8-6-21(3)7-9-22)12-20-25(23,24)15-4-5-16(18)14(10-15)11-19/h4-5,10,13,17,20H,6-9,12H2,1-3H3.
What are the key properties of 4-chloro-3-cyano-N-[3-methyl-2-(4-methylpiperazin-1-yl)butyl]benzenesulfonamide?
4-chloro-3-cyano-N-[3-methyl-2-(4-methylpiperazin-1-yl)butyl]benzenesulfonamide has a molecular weight of 384.93 g/mol, XLogP of 1.76, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-3-cyano-N-[3-methyl-2-(4-methylpiperazin-1-yl)butyl]benzenesulfonamide is sourced from PubChem (CID 60531244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).