2-chloro-4-(cyanomethyl)benzenesulfonamide

C8H7ClN2O2S — CID 83271769

IUPAC2-chloro-4-(cyanomethyl)benzenesulfonamide
SMILESN#CCc1ccc(S(N)(=O)=O)c(Cl)c1
InChIInChI=1S/C8H7ClN2O2S/c9-7-5-6(3-4-10)1-2-8(7)14(11,12)13/h1-2,5H,3H2,(H2,11,12,13)
InChIKeyCGKDBVFWJIFIJW-UHFFFAOYSA-N
MW230.68 g/mol
LogP1.05
Rot. Bonds2

About 2-chloro-4-(cyanomethyl)benzenesulfonamide

2-chloro-4-(cyanomethyl)benzenesulfonamide (PubChem CID 83271769) has the molecular formula C8H7ClN2O2S and a molecular weight of 230.68 g/mol. Its IUPAC name is 2-chloro-4-(cyanomethyl)benzenesulfonamide.

Molecular Properties

Compound Name2-chloro-4-(cyanomethyl)benzenesulfonamide
PubChem CID83271769
Molecular FormulaC8H7ClN2O2S
Molecular Weight230.68 g/mol
Exact Mass229.99
IUPAC Name2-chloro-4-(cyanomethyl)benzenesulfonamide
SMILESN#CCc1ccc(S(N)(=O)=O)c(Cl)c1
InChIInChI=1S/C8H7ClN2O2S/c9-7-5-6(3-4-10)1-2-8(7)14(11,12)13/h1-2,5H,3H2,(H2,11,12,13)
InChIKeyCGKDBVFWJIFIJW-UHFFFAOYSA-N
XLogP1.05
TPSA83.95 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.68
LogP ≤ 51.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-(3-chloro-4-cyclopropylsulfonylphenyl)acetonitrile
CID 84805047
2-chloro-4-(methoxymethyl)benzenesulfonamide
CID 83271453
2-(4-amino-3-chlorophenyl)acetonitrile
CID 18621878
4-amino-2-chlorobenzenesulfonamide
CID 12533522
3-chloro-5-(cyanomethyl)benzenesulfonamide
CID 79020204
2-(3-fluoro-4-methylsulfonylphenyl)acetonitrile
CID 84782700
2-chloro-4-(3-chloroprop-1-enyl)benzenesulfonamide
CID 169477944
[2-chloro-4-(cyanomethyl)phenyl]boronic acid
CID 75485751
2-(3-acetyl-4-chlorophenyl)acetonitrile
CID 155264385
2-(3,5-dichloro-4-iodophenyl)acetonitrile
CID 134125339
2-[4-fluoro-3-(2,3,4,5,6-pentachlorophenyl)phenyl]acetonitrile
CID 134631147
3-chloro-4-sulfamoylbenzoic acid
CID 47003139

Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-(cyanomethyl)benzenesulfonamide?
The IUPAC name of 2-chloro-4-(cyanomethyl)benzenesulfonamide (CID 83271769) is 2-chloro-4-(cyanomethyl)benzenesulfonamide.
What is the SMILES notation for 2-chloro-4-(cyanomethyl)benzenesulfonamide?
The canonical SMILES for 2-chloro-4-(cyanomethyl)benzenesulfonamide is N#CCc1ccc(S(N)(=O)=O)c(Cl)c1.
What is the InChIKey of 2-chloro-4-(cyanomethyl)benzenesulfonamide?
The InChIKey is CGKDBVFWJIFIJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7ClN2O2S/c9-7-5-6(3-4-10)1-2-8(7)14(11,12)13/h1-2,5H,3H2,(H2,11,12,13).
What are the key properties of 2-chloro-4-(cyanomethyl)benzenesulfonamide?
2-chloro-4-(cyanomethyl)benzenesulfonamide has a molecular weight of 230.68 g/mol, XLogP of 1.05, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4-(cyanomethyl)benzenesulfonamide is sourced from PubChem (CID 83271769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).