3-chloro-5-(cyanomethyl)benzenesulfonamide

C8H7ClN2O2S — CID 79020204

IUPAC3-chloro-5-(cyanomethyl)benzenesulfonamide
SMILESN#CCc1cc(Cl)cc(S(N)(=O)=O)c1
InChIInChI=1S/C8H7ClN2O2S/c9-7-3-6(1-2-10)4-8(5-7)14(11,12)13/h3-5H,1H2,(H2,11,12,13)
InChIKeyOLQNKDXDLGTTOT-UHFFFAOYSA-N
MW230.68 g/mol
LogP1.05
Rot. Bonds2

About 3-chloro-5-(cyanomethyl)benzenesulfonamide

3-chloro-5-(cyanomethyl)benzenesulfonamide (PubChem CID 79020204) has the molecular formula C8H7ClN2O2S and a molecular weight of 230.68 g/mol. Its IUPAC name is 3-chloro-5-(cyanomethyl)benzenesulfonamide.

Molecular Properties

Compound Name3-chloro-5-(cyanomethyl)benzenesulfonamide
PubChem CID79020204
Molecular FormulaC8H7ClN2O2S
Molecular Weight230.68 g/mol
Exact Mass229.99
IUPAC Name3-chloro-5-(cyanomethyl)benzenesulfonamide
SMILESN#CCc1cc(Cl)cc(S(N)(=O)=O)c1
InChIInChI=1S/C8H7ClN2O2S/c9-7-3-6(1-2-10)4-8(5-7)14(11,12)13/h3-5H,1H2,(H2,11,12,13)
InChIKeyOLQNKDXDLGTTOT-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

3-chloro-5-(cyanomethyl)benzenesulfonyl chloride
CID 83272121
2-(3,5-dichlorophenyl)acetonitrile;1-ethylsulfonylethane
CID 162211008
3-chloro-5-cyanobenzenesulfonamide
CID 129416074
2-chloro-4-(cyanomethyl)benzenesulfonamide
CID 83271769
2-(4-amino-3-bromo-5-chlorophenyl)acetonitrile
CID 131367574
2-(3,5-dichloro-4-iodophenyl)acetonitrile
CID 134125339
3-[[(3-chlorophenyl)methylamino]methyl]benzenesulfonamide
CID 60858657
O-[(3-chloro-5-methylsulfonylphenyl)methyl]hydroxylamine
CID 117343929
2-[3-chloro-5-(4-chloro-3-fluorophenyl)phenyl]acetonitrile
CID 175670067
3,5-dibromo-4-chlorobenzenesulfonamide
CID 171009073
potassium 3-chlorobenzenesulfonamide
CID 19353487
2-[4-fluoro-3-(2,3,4,5,6-pentachlorophenyl)phenyl]acetonitrile
CID 134631147

Frequently Asked Questions

What is the IUPAC name of 3-chloro-5-(cyanomethyl)benzenesulfonamide?
The IUPAC name of 3-chloro-5-(cyanomethyl)benzenesulfonamide (CID 79020204) is 3-chloro-5-(cyanomethyl)benzenesulfonamide.
What is the SMILES notation for 3-chloro-5-(cyanomethyl)benzenesulfonamide?
The canonical SMILES for 3-chloro-5-(cyanomethyl)benzenesulfonamide is N#CCc1cc(Cl)cc(S(N)(=O)=O)c1.
What is the InChIKey of 3-chloro-5-(cyanomethyl)benzenesulfonamide?
The InChIKey is OLQNKDXDLGTTOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7ClN2O2S/c9-7-3-6(1-2-10)4-8(5-7)14(11,12)13/h3-5H,1H2,(H2,11,12,13).
What are the key properties of 3-chloro-5-(cyanomethyl)benzenesulfonamide?
3-chloro-5-(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 3-chloro-5-(cyanomethyl)benzenesulfonamide is sourced from PubChem (CID 79020204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).