2-chloro-5-cyano-N-(3-ethynylphenyl)benzenesulfonamide

C15H9ClN2O2S — CID 80696556

IUPAC2-chloro-5-cyano-N-(3-ethynylphenyl)benzenesulfonamide
SMILESC#Cc1cccc(NS(=O)(=O)c2cc(C#N)ccc2Cl)c1
InChIInChI=1S/C15H9ClN2O2S/c1-2-11-4-3-5-13(8-11)18-21(19,20)15-9-12(10-17)6-7-14(15)16/h1,3-9,18H
InChIKeyASCUYDQMHCYDOJ-UHFFFAOYSA-N
MW316.77 g/mol
LogP2.99
Rot. Bonds3

About 2-chloro-5-cyano-N-(3-ethynylphenyl)benzenesulfonamide

2-chloro-5-cyano-N-(3-ethynylphenyl)benzenesulfonamide (PubChem CID 80696556) has the molecular formula C15H9ClN2O2S and a molecular weight of 316.77 g/mol. Its IUPAC name is 2-chloro-5-cyano-N-(3-ethynylphenyl)benzenesulfonamide.

Molecular Properties

Compound Name2-chloro-5-cyano-N-(3-ethynylphenyl)benzenesulfonamide
PubChem CID80696556
Molecular FormulaC15H9ClN2O2S
Molecular Weight316.77 g/mol
Exact Mass316.01
IUPAC Name2-chloro-5-cyano-N-(3-ethynylphenyl)benzenesulfonamide
SMILESC#Cc1cccc(NS(=O)(=O)c2cc(C#N)ccc2Cl)c1
InChIInChI=1S/C15H9ClN2O2S/c1-2-11-4-3-5-13(8-11)18-21(19,20)15-9-12(10-17)6-7-14(15)16/h1,3-9,18H
InChIKeyASCUYDQMHCYDOJ-UHFFFAOYSA-N
XLogP2.99
TPSA69.96 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.77
LogP ≤ 52.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2,5-dichloro-N-(3-ethynylphenyl)benzenesulfonamide
CID 30284577
2,6-dichloro-N-(3-cyanophenyl)benzenesulfonamide
CID 26979574
2-chloro-N-(3-chloro-4-methylphenyl)-5-cyanobenzenesulfonamide
CID 80696837
2-chloro-N-(3-cyanophenyl)-4-fluorobenzenesulfonamide
CID 47154362
2-chloro-N-(3-cyanophenyl)-5-[(E)-1-(dimethylamino)-3-oxobut-1-en-2-yl]benzenesulfonamide
CID 68724611
2-chloro-N-(6-chloro-3-pyridinyl)-5-cyanobenzenesulfonamide
CID 104922549
3-amino-4-chloro-N-(3-ethynylphenyl)benzenesulfonamide
CID 61111579
2-chloro-5-cyano-N-(2-hydroxy-6-methylphenyl)benzenesulfonamide
CID 80698371
2-chloro-5-cyano-N-(2,5-dichlorophenyl)benzenesulfonamide
CID 80696701
2-chloro-N-(4-chloro-2-hydroxyphenyl)-5-cyanobenzenesulfonamide
CID 81422590
N-(3-cyanophenyl)-2,5-dimethylbenzenesulfonamide
CID 2098329
2-chloro-5-cyano-N-(1H-imidazol-2-yl)benzenesulfonamide
CID 80703875

Frequently Asked Questions

What is the IUPAC name of 2-chloro-5-cyano-N-(3-ethynylphenyl)benzenesulfonamide?
The IUPAC name of 2-chloro-5-cyano-N-(3-ethynylphenyl)benzenesulfonamide (CID 80696556) is 2-chloro-5-cyano-N-(3-ethynylphenyl)benzenesulfonamide.
What is the SMILES notation for 2-chloro-5-cyano-N-(3-ethynylphenyl)benzenesulfonamide?
The canonical SMILES for 2-chloro-5-cyano-N-(3-ethynylphenyl)benzenesulfonamide is C#Cc1cccc(NS(=O)(=O)c2cc(C#N)ccc2Cl)c1.
What is the InChIKey of 2-chloro-5-cyano-N-(3-ethynylphenyl)benzenesulfonamide?
The InChIKey is ASCUYDQMHCYDOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H9ClN2O2S/c1-2-11-4-3-5-13(8-11)18-21(19,20)15-9-12(10-17)6-7-14(15)16/h1,3-9,18H.
What are the key properties of 2-chloro-5-cyano-N-(3-ethynylphenyl)benzenesulfonamide?
2-chloro-5-cyano-N-(3-ethynylphenyl)benzenesulfonamide has a molecular weight of 316.77 g/mol, XLogP of 2.99, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-5-cyano-N-(3-ethynylphenyl)benzenesulfonamide is sourced from PubChem (CID 80696556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).