2-chloro-5-cyano-N-methyl-N-(1-methylsulfanylpropan-2-yl)benzenesulfonamide

C12H15ClN2O2S2 — CID 112659609

IUPAC2-chloro-5-cyano-N-methyl-N-(1-methylsulfanylpropan-2-yl)benzenesulfonamide
SMILESCSCC(C)N(C)S(=O)(=O)c1cc(C#N)ccc1Cl
InChIInChI=1S/C12H15ClN2O2S2/c1-9(8-18-3)15(2)19(16,17)12-6-10(7-14)4-5-11(12)13/h4-6,9H,8H2,1-3H3
InChIKeyZOTFKQDUKXYGOY-UHFFFAOYSA-N
MW318.85 g/mol
LogP2.58
Rot. Bonds5

About 2-chloro-5-cyano-N-methyl-N-(1-methylsulfanylpropan-2-yl)benzenesulfonamide

2-chloro-5-cyano-N-methyl-N-(1-methylsulfanylpropan-2-yl)benzenesulfonamide (PubChem CID 112659609) has the molecular formula C12H15ClN2O2S2 and a molecular weight of 318.85 g/mol. Its IUPAC name is 2-chloro-5-cyano-N-methyl-N-(1-methylsulfanylpropan-2-yl)benzenesulfonamide.

Molecular Properties

Compound Name2-chloro-5-cyano-N-methyl-N-(1-methylsulfanylpropan-2-yl)benzenesulfonamide
PubChem CID112659609
Molecular FormulaC12H15ClN2O2S2
Molecular Weight318.85 g/mol
Exact Mass318.03
IUPAC Name2-chloro-5-cyano-N-methyl-N-(1-methylsulfanylpropan-2-yl)benzenesulfonamide
SMILESCSCC(C)N(C)S(=O)(=O)c1cc(C#N)ccc1Cl
InChIInChI=1S/C12H15ClN2O2S2/c1-9(8-18-3)15(2)19(16,17)12-6-10(7-14)4-5-11(12)13/h4-6,9H,8H2,1-3H3
InChIKeyZOTFKQDUKXYGOY-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-(3-methylbutan-2-yl)benzenesulfonamide
CID 80704707
4-chloro-2-cyano-N-methyl-N-(1-methylsulfanylpropan-2-yl)benzenesulfonamide
CID 71997523
4-chloro-3-[methyl(1-methylsulfanylpropan-2-yl)sulfamoyl]benzenecarbothioamide
CID 115985863
4-(3-aminoprop-1-ynyl)-2-chloro-N-methyl-N-(1-methylsulfanylpropan-2-yl)benzenesulfonamide
CID 115986971
2-chloro-4-cyano-N-(1-methoxypropan-2-yl)-N-methylbenzenesulfonamide
CID 103989122
2,4-dichloro-5-(chloromethyl)-N-methyl-N-(1-methylsulfanylpropan-2-yl)benzenesulfonamide
CID 115988222
2-chloro-5-cyano-N-methyl-N-(3,3,3-trifluoropropyl)benzenesulfonamide
CID 80704425
methyl 2-[(2-chloro-5-cyanophenyl)sulfonyl-methylamino]acetate
CID 80704406
2-chloro-5-cyano-N-ethylbenzenesulfonamide
CID 80704238
2-chloro-4-cyano-N-ethyl-N-propan-2-ylbenzenesulfonamide
CID 103989310
2-chloro-5-cyano-N-cyclohexyl-N-ethylbenzenesulfonamide
CID 80697368
2-chloro-5-cyano-N-methyl-N-[(2-methyl-1,3-thiazol-4-yl)methyl]benzenesulfonamide
CID 80698264

Frequently Asked Questions

What is the IUPAC name of 2-chloro-5-cyano-N-methyl-N-(1-methylsulfanylpropan-2-yl)benzenesulfonamide?
The IUPAC name of 2-chloro-5-cyano-N-methyl-N-(1-methylsulfanylpropan-2-yl)benzenesulfonamide (CID 112659609) is 2-chloro-5-cyano-N-methyl-N-(1-methylsulfanylpropan-2-yl)benzenesulfonamide.
What is the SMILES notation for 2-chloro-5-cyano-N-methyl-N-(1-methylsulfanylpropan-2-yl)benzenesulfonamide?
The canonical SMILES for 2-chloro-5-cyano-N-methyl-N-(1-methylsulfanylpropan-2-yl)benzenesulfonamide is CSCC(C)N(C)S(=O)(=O)c1cc(C#N)ccc1Cl.
What is the InChIKey of 2-chloro-5-cyano-N-methyl-N-(1-methylsulfanylpropan-2-yl)benzenesulfonamide?
The InChIKey is ZOTFKQDUKXYGOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15ClN2O2S2/c1-9(8-18-3)15(2)19(16,17)12-6-10(7-14)4-5-11(12)13/h4-6,9H,8H2,1-3H3.
What are the key properties of 2-chloro-5-cyano-N-methyl-N-(1-methylsulfanylpropan-2-yl)benzenesulfonamide?
2-chloro-5-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 2-chloro-5-cyano-N-methyl-N-(1-methylsulfanylpropan-2-yl)benzenesulfonamide is sourced from PubChem (CID 112659609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).