4-chloro-2-cyano-N-methyl-N-(1-methylsulfanylpropan-2-yl)benzenesulfonamide

C12H15ClN2O2S2 — CID 71997523

IUPAC4-chloro-2-cyano-N-methyl-N-(1-methylsulfanylpropan-2-yl)benzenesulfonamide
SMILESCSCC(C)N(C)S(=O)(=O)c1ccc(Cl)cc1C#N
InChIInChI=1S/C12H15ClN2O2S2/c1-9(8-18-3)15(2)19(16,17)12-5-4-11(13)6-10(12)7-14/h4-6,9H,8H2,1-3H3
InChIKeyQNCZJIRZYQCIEF-UHFFFAOYSA-N
MW318.85 g/mol
LogP2.58
Rot. Bonds5

About 4-chloro-2-cyano-N-methyl-N-(1-methylsulfanylpropan-2-yl)benzenesulfonamide

4-chloro-2-cyano-N-methyl-N-(1-methylsulfanylpropan-2-yl)benzenesulfonamide (PubChem CID 71997523) has the molecular formula C12H15ClN2O2S2 and a molecular weight of 318.85 g/mol. Its IUPAC name is 4-chloro-2-cyano-N-methyl-N-(1-methylsulfanylpropan-2-yl)benzenesulfonamide.

Molecular Properties

Compound Name4-chloro-2-cyano-N-methyl-N-(1-methylsulfanylpropan-2-yl)benzenesulfonamide
PubChem CID71997523
Molecular FormulaC12H15ClN2O2S2
Molecular Weight318.85 g/mol
Exact Mass318.03
IUPAC Name4-chloro-2-cyano-N-methyl-N-(1-methylsulfanylpropan-2-yl)benzenesulfonamide
SMILESCSCC(C)N(C)S(=O)(=O)c1ccc(Cl)cc1C#N
InChIInChI=1S/C12H15ClN2O2S2/c1-9(8-18-3)15(2)19(16,17)12-5-4-11(13)6-10(12)7-14/h4-6,9H,8H2,1-3H3
InChIKeyQNCZJIRZYQCIEF-UHFFFAOYSA-N
XLogP2.58
TPSA61.17 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.85
LogP ≤ 52.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-chloro-5-cyano-N-methyl-N-(1-methylsulfanylpropan-2-yl)benzenesulfonamide
CID 112659609
2,4-dichloro-5-(chloromethyl)-N-methyl-N-(1-methylsulfanylpropan-2-yl)benzenesulfonamide
CID 115988222
2-(3-hydroxyprop-1-ynyl)-N-methyl-N-(1-methylsulfanylpropan-2-yl)benzenesulfonamide
CID 115986948
4-(3-aminoprop-1-ynyl)-2-chloro-N-methyl-N-(1-methylsulfanylpropan-2-yl)benzenesulfonamide
CID 115986971
2-fluoro-4-(3-hydroxyprop-1-ynyl)-N-methyl-N-(1-methylsulfanylpropan-2-yl)benzenesulfonamide
CID 116529162
2,4-difluoro-N-methyl-3-(methylaminomethyl)-N-(1-methylsulfanylpropan-2-yl)benzenesulfonamide
CID 115988559
2-fluoro-N-methyl-4-(methylaminomethyl)-N-(1-methylsulfanylpropan-2-yl)benzenesulfonamide
CID 115988551
N-butan-2-yl-2-cyano-N-methylbenzenesulfonamide
CID 43273076
4-chloro-2-cyanobenzenesulfonyl fluoride
CID 122236117
2-amino-5-chloro-N-(1-cyanopropan-2-yl)-N-methylbenzenesulfonamide
CID 63225760
5-(aminomethyl)-2-fluoro-N-methyl-N-(1-methylsulfanylpropan-2-yl)benzenesulfonamide
CID 112667435
4-chloro-3-[methyl(1-methylsulfanylpropan-2-yl)sulfamoyl]benzenecarbothioamide
CID 115985863

Frequently Asked Questions

What is the IUPAC name of 4-chloro-2-cyano-N-methyl-N-(1-methylsulfanylpropan-2-yl)benzenesulfonamide?
The IUPAC name of 4-chloro-2-cyano-N-methyl-N-(1-methylsulfanylpropan-2-yl)benzenesulfonamide (CID 71997523) is 4-chloro-2-cyano-N-methyl-N-(1-methylsulfanylpropan-2-yl)benzenesulfonamide.
What is the SMILES notation for 4-chloro-2-cyano-N-methyl-N-(1-methylsulfanylpropan-2-yl)benzenesulfonamide?
The canonical SMILES for 4-chloro-2-cyano-N-methyl-N-(1-methylsulfanylpropan-2-yl)benzenesulfonamide is CSCC(C)N(C)S(=O)(=O)c1ccc(Cl)cc1C#N.
What is the InChIKey of 4-chloro-2-cyano-N-methyl-N-(1-methylsulfanylpropan-2-yl)benzenesulfonamide?
The InChIKey is QNCZJIRZYQCIEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15ClN2O2S2/c1-9(8-18-3)15(2)19(16,17)12-5-4-11(13)6-10(12)7-14/h4-6,9H,8H2,1-3H3.
What are the key properties of 4-chloro-2-cyano-N-methyl-N-(1-methylsulfanylpropan-2-yl)benzenesulfonamide?
4-chloro-2-cyano-N-methyl-N-(1-methylsulfanylpropan-2-yl)benzenesulfonamide has a molecular weight of 318.85 g/mol, XLogP of 2.58, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-2-cyano-N-methyl-N-(1-methylsulfanylpropan-2-yl)benzenesulfonamide is sourced from PubChem (CID 71997523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).