2,5-dichloro-N-(3-ethynylphenyl)benzenesulfonamide

C14H9Cl2NO2S — CID 30284577

IUPAC2,5-dichloro-N-(3-ethynylphenyl)benzenesulfonamide
SMILESC#Cc1cccc(NS(=O)(=O)c2cc(Cl)ccc2Cl)c1
InChIInChI=1S/C14H9Cl2NO2S/c1-2-10-4-3-5-12(8-10)17-20(18,19)14-9-11(15)6-7-13(14)16/h1,3-9,17H
InChIKeyIRMHVKVLKNAMBY-UHFFFAOYSA-N
MW326.20 g/mol
LogP3.78
Rot. Bonds3

About 2,5-dichloro-N-(3-ethynylphenyl)benzenesulfonamide

2,5-dichloro-N-(3-ethynylphenyl)benzenesulfonamide (PubChem CID 30284577) has the molecular formula C14H9Cl2NO2S and a molecular weight of 326.20 g/mol. Its IUPAC name is 2,5-dichloro-N-(3-ethynylphenyl)benzenesulfonamide.

Molecular Properties

Compound Name2,5-dichloro-N-(3-ethynylphenyl)benzenesulfonamide
PubChem CID30284577
Molecular FormulaC14H9Cl2NO2S
Molecular Weight326.20 g/mol
Exact Mass324.97
IUPAC Name2,5-dichloro-N-(3-ethynylphenyl)benzenesulfonamide
SMILESC#Cc1cccc(NS(=O)(=O)c2cc(Cl)ccc2Cl)c1
InChIInChI=1S/C14H9Cl2NO2S/c1-2-10-4-3-5-12(8-10)17-20(18,19)14-9-11(15)6-7-13(14)16/h1,3-9,17H
InChIKeyIRMHVKVLKNAMBY-UHFFFAOYSA-N
XLogP3.78
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.20
LogP ≤ 53.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-chloro-5-cyano-N-(3-ethynylphenyl)benzenesulfonamide
CID 80696556
3-amino-4-chloro-N-(3-ethynylphenyl)benzenesulfonamide
CID 61111579
2,5-dichloro-N-[4-[(3-methylphenyl)sulfamoyl]phenyl]benzenesulfonamide
CID 989106
3-bromo-N-(3-ethynylphenyl)benzenesulfonamide
CID 16615708
N-(3-ethynylphenyl)-2-methoxybenzenesulfonamide
CID 47141612
6-chloro-N-(3-ethynylphenyl)pyridine-3-sulfonamide
CID 24689721
2-amino-5-bromo-N-(3-ethynylphenyl)benzenesulfonamide
CID 61111211
3-amino-N-(3-ethynylphenyl)-4-fluorobenzenesulfonamide
CID 61111759
2,5-dichloro-N-[3-(2-methylpyrimidin-4-yl)phenyl]benzenesulfonamide
CID 39000746
methyl 2-chloro-5-[(2,5-dichlorophenyl)sulfonylamino]benzoate
CID 40715475
2,5-dichloro-N-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]benzenesulfonamide
CID 3861332
N-[(2,4-dichlorophenyl)methyl]-3-ethynylaniline
CID 30055580

Frequently Asked Questions

What is the IUPAC name of 2,5-dichloro-N-(3-ethynylphenyl)benzenesulfonamide?
The IUPAC name of 2,5-dichloro-N-(3-ethynylphenyl)benzenesulfonamide (CID 30284577) is 2,5-dichloro-N-(3-ethynylphenyl)benzenesulfonamide.
What is the SMILES notation for 2,5-dichloro-N-(3-ethynylphenyl)benzenesulfonamide?
The canonical SMILES for 2,5-dichloro-N-(3-ethynylphenyl)benzenesulfonamide is C#Cc1cccc(NS(=O)(=O)c2cc(Cl)ccc2Cl)c1.
What is the InChIKey of 2,5-dichloro-N-(3-ethynylphenyl)benzenesulfonamide?
The InChIKey is IRMHVKVLKNAMBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H9Cl2NO2S/c1-2-10-4-3-5-12(8-10)17-20(18,19)14-9-11(15)6-7-13(14)16/h1,3-9,17H.
What are the key properties of 2,5-dichloro-N-(3-ethynylphenyl)benzenesulfonamide?
2,5-dichloro-N-(3-ethynylphenyl)benzenesulfonamide has a molecular weight of 326.20 g/mol, XLogP of 3.78, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-dichloro-N-(3-ethynylphenyl)benzenesulfonamide is sourced from PubChem (CID 30284577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).