3-chloro-4-cyano-N-(2-methyl-3-methylsulfanylpropyl)benzenesulfonamide

C12H15ClN2O2S2 — CID 112690747

IUPAC3-chloro-4-cyano-N-(2-methyl-3-methylsulfanylpropyl)benzenesulfonamide
SMILESCSCC(C)CNS(=O)(=O)c1ccc(C#N)c(Cl)c1
InChIInChI=1S/C12H15ClN2O2S2/c1-9(8-18-2)7-15-19(16,17)11-4-3-10(6-14)12(13)5-11/h3-5,9,15H,7-8H2,1-2H3
InChIKeyDRMOBGOCNMUJSL-UHFFFAOYSA-N
MW318.85 g/mol
LogP2.49
Rot. Bonds6

About 3-chloro-4-cyano-N-(2-methyl-3-methylsulfanylpropyl)benzenesulfonamide

3-chloro-4-cyano-N-(2-methyl-3-methylsulfanylpropyl)benzenesulfonamide (PubChem CID 112690747) has the molecular formula C12H15ClN2O2S2 and a molecular weight of 318.85 g/mol. Its IUPAC name is 3-chloro-4-cyano-N-(2-methyl-3-methylsulfanylpropyl)benzenesulfonamide.

Molecular Properties

Compound Name3-chloro-4-cyano-N-(2-methyl-3-methylsulfanylpropyl)benzenesulfonamide
PubChem CID112690747
Molecular FormulaC12H15ClN2O2S2
Molecular Weight318.85 g/mol
Exact Mass318.03
IUPAC Name3-chloro-4-cyano-N-(2-methyl-3-methylsulfanylpropyl)benzenesulfonamide
SMILESCSCC(C)CNS(=O)(=O)c1ccc(C#N)c(Cl)c1
InChIInChI=1S/C12H15ClN2O2S2/c1-9(8-18-2)7-15-19(16,17)11-4-3-10(6-14)12(13)5-11/h3-5,9,15H,7-8H2,1-2H3
InChIKeyDRMOBGOCNMUJSL-UHFFFAOYSA-N
XLogP2.49
TPSA69.96 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.85
LogP ≤ 52.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-chloro-4-cyano-N-(2-methoxypropyl)benzenesulfonamide
CID 102697592
2-chloro-4-[(2-methyl-3-methylsulfanylpropyl)sulfamoyl]benzoic acid
CID 107090099
3-(aminomethyl)-4-chloro-N-(2-methyl-3-methylsulfanylpropyl)benzenesulfonamide
CID 106064905
3-chloro-4-cyano-N-propan-2-ylbenzenesulfonamide
CID 112684851
3-chloro-4-cyano-N-(2,2-dimethylpropyl)benzenesulfonamide
CID 112686409
3-chloro-4-cyano-N-(3-hydroxy-2,2-dimethylpropyl)benzenesulfonamide
CID 112703641
4-chloro-3-(ethylaminomethyl)-N-(2-methyl-3-methylsulfanylpropyl)benzenesulfonamide
CID 106064780
3-chloro-4-cyano-N-[2-(ethylamino)ethyl]benzenesulfonamide
CID 112703431
N-(2-amino-2-methylpropyl)-3-chloro-4-cyanobenzenesulfonamide;hydrochloride
CID 75431033
5,6-dichloro-N-(2-methyl-3-methylsulfanylpropyl)pyridine-3-sulfonamide
CID 64607088
3-chloro-4-cyano-N-(1-hydroxypropan-2-yl)benzenesulfonamide
CID 115755311
3-chloro-4-cyano-N-[(1-methylsulfanylcyclobutyl)methyl]benzenesulfonamide
CID 107270940

Frequently Asked Questions

What is the IUPAC name of 3-chloro-4-cyano-N-(2-methyl-3-methylsulfanylpropyl)benzenesulfonamide?
The IUPAC name of 3-chloro-4-cyano-N-(2-methyl-3-methylsulfanylpropyl)benzenesulfonamide (CID 112690747) is 3-chloro-4-cyano-N-(2-methyl-3-methylsulfanylpropyl)benzenesulfonamide.
What is the SMILES notation for 3-chloro-4-cyano-N-(2-methyl-3-methylsulfanylpropyl)benzenesulfonamide?
The canonical SMILES for 3-chloro-4-cyano-N-(2-methyl-3-methylsulfanylpropyl)benzenesulfonamide is CSCC(C)CNS(=O)(=O)c1ccc(C#N)c(Cl)c1.
What is the InChIKey of 3-chloro-4-cyano-N-(2-methyl-3-methylsulfanylpropyl)benzenesulfonamide?
The InChIKey is DRMOBGOCNMUJSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15ClN2O2S2/c1-9(8-18-2)7-15-19(16,17)11-4-3-10(6-14)12(13)5-11/h3-5,9,15H,7-8H2,1-2H3.
What are the key properties of 3-chloro-4-cyano-N-(2-methyl-3-methylsulfanylpropyl)benzenesulfonamide?
3-chloro-4-cyano-N-(2-methyl-3-methylsulfanylpropyl)benzenesulfonamide has a molecular weight of 318.85 g/mol, XLogP of 2.49, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-4-cyano-N-(2-methyl-3-methylsulfanylpropyl)benzenesulfonamide is sourced from PubChem (CID 112690747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).