3-cyanobenzenesulfonamide

C7H6N2O2S — CID 2808718

IUPAC3-cyanobenzenesulfonamide
SMILESN#Cc1cccc(S(N)(=O)=O)c1
InChIInChI=1S/C7H6N2O2S/c8-5-6-2-1-3-7(4-6)12(9,10)11/h1-4H,(H2,9,10,11)
InChIKeyLTOFQPCBIZPXFH-UHFFFAOYSA-N
MW182.20 g/mol
LogP0.21
Rot. Bonds1

About 3-cyanobenzenesulfonamide

3-cyanobenzenesulfonamide (PubChem CID 2808718) has the molecular formula C7H6N2O2S and a molecular weight of 182.20 g/mol. Its IUPAC name is 3-cyanobenzenesulfonamide.

Molecular Properties

Compound Name3-cyanobenzenesulfonamide
PubChem CID2808718
Molecular FormulaC7H6N2O2S
Molecular Weight182.20 g/mol
Exact Mass182.01
IUPAC Name3-cyanobenzenesulfonamide
SMILESN#Cc1cccc(S(N)(=O)=O)c1
InChIInChI=1S/C7H6N2O2S/c8-5-6-2-1-3-7(4-6)12(9,10)11/h1-4H,(H2,9,10,11)
InChIKeyLTOFQPCBIZPXFH-UHFFFAOYSA-N
XLogP0.21
TPSA83.95 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500182.20
LogP ≤ 50.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-cyanobenzenesulfonamide?
The IUPAC name of 3-cyanobenzenesulfonamide (CID 2808718) is 3-cyanobenzenesulfonamide.
What is the SMILES notation for 3-cyanobenzenesulfonamide?
The canonical SMILES for 3-cyanobenzenesulfonamide is N#Cc1cccc(S(N)(=O)=O)c1.
What is the InChIKey of 3-cyanobenzenesulfonamide?
The InChIKey is LTOFQPCBIZPXFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H6N2O2S/c8-5-6-2-1-3-7(4-6)12(9,10)11/h1-4H,(H2,9,10,11).
What are the key properties of 3-cyanobenzenesulfonamide?
3-cyanobenzenesulfonamide has a molecular weight of 182.20 g/mol, XLogP of 0.21, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyanobenzenesulfonamide is sourced from PubChem (CID 2808718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).