2,5-dichloro-N-[(3-ethynyl-2,4-difluorophenyl)methyl]benzenesulfonamide

C15H9Cl2F2NO2S — CID 142751728

IUPAC2,5-dichloro-N-[(3-ethynyl-2,4-difluorophenyl)methyl]benzenesulfonamide
SMILESC#Cc1c(F)ccc(CNS(=O)(=O)c2cc(Cl)ccc2Cl)c1F
InChIInChI=1S/C15H9Cl2F2NO2S/c1-2-11-13(18)6-3-9(15(11)19)8-20-23(21,22)14-7-10(16)4-5-12(14)17/h1,3-7,20H,8H2
InChIKeySKBCZWXBMATBNX-UHFFFAOYSA-N
MW376.21 g/mol
LogP3.73
Rot. Bonds4

About 2,5-dichloro-N-[(3-ethynyl-2,4-difluorophenyl)methyl]benzenesulfonamide

2,5-dichloro-N-[(3-ethynyl-2,4-difluorophenyl)methyl]benzenesulfonamide (PubChem CID 142751728) has the molecular formula C15H9Cl2F2NO2S and a molecular weight of 376.21 g/mol. Its IUPAC name is 2,5-dichloro-N-[(3-ethynyl-2,4-difluorophenyl)methyl]benzenesulfonamide.

Molecular Properties

Compound Name2,5-dichloro-N-[(3-ethynyl-2,4-difluorophenyl)methyl]benzenesulfonamide
PubChem CID142751728
Molecular FormulaC15H9Cl2F2NO2S
Molecular Weight376.21 g/mol
Exact Mass374.97
IUPAC Name2,5-dichloro-N-[(3-ethynyl-2,4-difluorophenyl)methyl]benzenesulfonamide
SMILESC#Cc1c(F)ccc(CNS(=O)(=O)c2cc(Cl)ccc2Cl)c1F
InChIInChI=1S/C15H9Cl2F2NO2S/c1-2-11-13(18)6-3-9(15(11)19)8-20-23(21,22)14-7-10(16)4-5-12(14)17/h1,3-7,20H,8H2
InChIKeySKBCZWXBMATBNX-UHFFFAOYSA-N
XLogP3.73
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.21
LogP ≤ 53.73
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

2,5-dichloro-N-[(2-fluorophenyl)methyl]benzenesulfonamide
CID 4858598
2,5-dichloro-N-[(2,5-dimethylfuran-3-yl)methyl]benzenesulfonamide
CID 86952203
N-[(5-amino-2-hydroxyphenyl)methyl]-2,5-dichlorobenzenesulfonamide
CID 43550315
N-[(4-aminophenyl)methyl]-2,5-dichlorobenzenesulfonamide
CID 43604538
2,4-dichloro-N-[(3-chloro-2,6-difluorophenyl)methyl]benzenesulfonamide
CID 3710216
2,5-dichloro-N-(quinolin-4-ylmethyl)benzenesulfonamide
CID 86042045
2,4-dichloro-N-[(2-chlorophenyl)methyl]benzenesulfonamide
CID 125467959
2,5-dichloro-N-(2,5-dichlorophenyl)sulfonylbenzenesulfonamide
CID 121010955
N-[(2,5-dichlorophenyl)methyl]-5-fluoro-2-methylbenzenesulfonamide
CID 5017965
5-[2-[3-[(2,5-dichlorophenyl)sulfonylmethyl]-2,6-difluorophenyl]ethynyl]pyrimidine
CID 158343711
2,5-dichloro-N-[2-[(2-chlorophenyl)methylsulfanyl]ethyl]benzenesulfonamide
CID 126034786
2-amino-5-chloro-N-[(2-fluorophenyl)methyl]benzenesulfonamide
CID 60986102

Frequently Asked Questions

What is the IUPAC name of 2,5-dichloro-N-[(3-ethynyl-2,4-difluorophenyl)methyl]benzenesulfonamide?
The IUPAC name of 2,5-dichloro-N-[(3-ethynyl-2,4-difluorophenyl)methyl]benzenesulfonamide (CID 142751728) is 2,5-dichloro-N-[(3-ethynyl-2,4-difluorophenyl)methyl]benzenesulfonamide.
What is the SMILES notation for 2,5-dichloro-N-[(3-ethynyl-2,4-difluorophenyl)methyl]benzenesulfonamide?
The canonical SMILES for 2,5-dichloro-N-[(3-ethynyl-2,4-difluorophenyl)methyl]benzenesulfonamide is C#Cc1c(F)ccc(CNS(=O)(=O)c2cc(Cl)ccc2Cl)c1F.
What is the InChIKey of 2,5-dichloro-N-[(3-ethynyl-2,4-difluorophenyl)methyl]benzenesulfonamide?
The InChIKey is SKBCZWXBMATBNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H9Cl2F2NO2S/c1-2-11-13(18)6-3-9(15(11)19)8-20-23(21,22)14-7-10(16)4-5-12(14)17/h1,3-7,20H,8H2.
What are the key properties of 2,5-dichloro-N-[(3-ethynyl-2,4-difluorophenyl)methyl]benzenesulfonamide?
2,5-dichloro-N-[(3-ethynyl-2,4-difluorophenyl)methyl]benzenesulfonamide has a molecular weight of 376.21 g/mol, XLogP of 3.73, 4 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-ethynyl-2,4-difluorophenyl)methyl]benzenesulfonamide is sourced from PubChem (CID 142751728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).