2-chloro-4-cyano-N-(2-prop-2-ynylsulfanylethyl)benzenesulfonamide

C12H11ClN2O2S2 — CID 103989505

IUPAC2-chloro-4-cyano-N-(2-prop-2-ynylsulfanylethyl)benzenesulfonamide
SMILESC#CCSCCNS(=O)(=O)c1ccc(C#N)cc1Cl
InChIInChI=1S/C12H11ClN2O2S2/c1-2-6-18-7-5-15-19(16,17)12-4-3-10(9-14)8-11(12)13/h1,3-4,8,15H,5-7H2
InChIKeyCQQSSJHWTFUVGH-UHFFFAOYSA-N
MW314.82 g/mol
LogP1.86
Rot. Bonds6

About 2-chloro-4-cyano-N-(2-prop-2-ynylsulfanylethyl)benzenesulfonamide

2-chloro-4-cyano-N-(2-prop-2-ynylsulfanylethyl)benzenesulfonamide (PubChem CID 103989505) has the molecular formula C12H11ClN2O2S2 and a molecular weight of 314.82 g/mol. Its IUPAC name is 2-chloro-4-cyano-N-(2-prop-2-ynylsulfanylethyl)benzenesulfonamide.

Molecular Properties

Compound Name2-chloro-4-cyano-N-(2-prop-2-ynylsulfanylethyl)benzenesulfonamide
PubChem CID103989505
Molecular FormulaC12H11ClN2O2S2
Molecular Weight314.82 g/mol
Exact Mass314.00
IUPAC Name2-chloro-4-cyano-N-(2-prop-2-ynylsulfanylethyl)benzenesulfonamide
SMILESC#CCSCCNS(=O)(=O)c1ccc(C#N)cc1Cl
InChIInChI=1S/C12H11ClN2O2S2/c1-2-6-18-7-5-15-19(16,17)12-4-3-10(9-14)8-11(12)13/h1,3-4,8,15H,5-7H2
InChIKeyCQQSSJHWTFUVGH-UHFFFAOYSA-N
XLogP1.86
TPSA69.96 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.82
LogP ≤ 51.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

2-chloro-4-cyano-N-(2-piperidin-1-ylethyl)benzenesulfonamide
CID 103989092
2-chloro-4-cyano-N-(2,2-dimethylpropyl)benzenesulfonamide
CID 103989185
2-chloro-4-cyano-N-(3-cyclopropylpropyl)benzenesulfonamide
CID 103989437
2-chloro-5-cyano-N-hex-5-ynylbenzenesulfonamide
CID 104919304
N-(2-butoxyethyl)-2-chloro-4-cyanobenzenesulfonamide
CID 103989243
N-[2-[butan-2-yl(methyl)amino]ethyl]-2-chloro-4-cyanobenzenesulfonamide
CID 103989367
2,5-dibromo-N-(2-prop-2-ynylsulfanylethyl)benzenesulfonamide
CID 113240049
2-chloro-N-(2-chloroethyl)-5-cyanobenzenesulfonamide
CID 80704394
N-but-3-yn-2-yl-2-chloro-4-cyanobenzenesulfonamide
CID 114419165
4-amino-N-(2-prop-2-ynylsulfanylethyl)naphthalene-1-sulfonamide
CID 106430208
2-chloro-4-cyano-N-(2-methoxypropyl)benzenesulfonamide
CID 102697491
3-bromo-4-(2-prop-2-ynylsulfanylethylsulfamoyl)benzoic acid
CID 106426972

Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-cyano-N-(2-prop-2-ynylsulfanylethyl)benzenesulfonamide?
The IUPAC name of 2-chloro-4-cyano-N-(2-prop-2-ynylsulfanylethyl)benzenesulfonamide (CID 103989505) is 2-chloro-4-cyano-N-(2-prop-2-ynylsulfanylethyl)benzenesulfonamide.
What is the SMILES notation for 2-chloro-4-cyano-N-(2-prop-2-ynylsulfanylethyl)benzenesulfonamide?
The canonical SMILES for 2-chloro-4-cyano-N-(2-prop-2-ynylsulfanylethyl)benzenesulfonamide is C#CCSCCNS(=O)(=O)c1ccc(C#N)cc1Cl.
What is the InChIKey of 2-chloro-4-cyano-N-(2-prop-2-ynylsulfanylethyl)benzenesulfonamide?
The InChIKey is CQQSSJHWTFUVGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11ClN2O2S2/c1-2-6-18-7-5-15-19(16,17)12-4-3-10(9-14)8-11(12)13/h1,3-4,8,15H,5-7H2.
What are the key properties of 2-chloro-4-cyano-N-(2-prop-2-ynylsulfanylethyl)benzenesulfonamide?
2-chloro-4-cyano-N-(2-prop-2-ynylsulfanylethyl)benzenesulfonamide has a molecular weight of 314.82 g/mol, XLogP of 1.86, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4-cyano-N-(2-prop-2-ynylsulfanylethyl)benzenesulfonamide is sourced from PubChem (CID 103989505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).