2,4-dichloro-5-methyl-N-[3-[2-(trifluoromethyl)phenyl]prop-2-ynyl]benzenesulfonamide

C17H12Cl2F3NO2S — CID 121124008

IUPAC2,4-dichloro-5-methyl-N-[3-[2-(trifluoromethyl)phenyl]prop-2-ynyl]benzenesulfonamide
SMILESCc1cc(S(=O)(=O)NCC#Cc2ccccc2C(F)(F)F)c(Cl)cc1Cl
InChIInChI=1S/C17H12Cl2F3NO2S/c1-11-9-16(15(19)10-14(11)18)26(24,25)23-8-4-6-12-5-2-3-7-13(12)17(20,21)22/h2-3,5,7,9-10,23H,8H2,1H3
InChIKeyNAOHYODESBKOSA-UHFFFAOYSA-N
MW422.26 g/mol
LogP4.65
Rot. Bonds3

About 2,4-dichloro-5-methyl-N-[3-[2-(trifluoromethyl)phenyl]prop-2-ynyl]benzenesulfonamide

2,4-dichloro-5-methyl-N-[3-[2-(trifluoromethyl)phenyl]prop-2-ynyl]benzenesulfonamide (PubChem CID 121124008) has the molecular formula C17H12Cl2F3NO2S and a molecular weight of 422.26 g/mol. Its IUPAC name is 2,4-dichloro-5-methyl-N-[3-[2-(trifluoromethyl)phenyl]prop-2-ynyl]benzenesulfonamide.

Molecular Properties

Compound Name2,4-dichloro-5-methyl-N-[3-[2-(trifluoromethyl)phenyl]prop-2-ynyl]benzenesulfonamide
PubChem CID121124008
Molecular FormulaC17H12Cl2F3NO2S
Molecular Weight422.26 g/mol
Exact Mass420.99
IUPAC Name2,4-dichloro-5-methyl-N-[3-[2-(trifluoromethyl)phenyl]prop-2-ynyl]benzenesulfonamide
SMILESCc1cc(S(=O)(=O)NCC#Cc2ccccc2C(F)(F)F)c(Cl)cc1Cl
InChIInChI=1S/C17H12Cl2F3NO2S/c1-11-9-16(15(19)10-14(11)18)26(24,25)23-8-4-6-12-5-2-3-7-13(12)17(20,21)22/h2-3,5,7,9-10,23H,8H2,1H3
InChIKeyNAOHYODESBKOSA-UHFFFAOYSA-N
XLogP4.65
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.26
LogP ≤ 54.65
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-methyl-5-nitro-N-[3-[2-(trifluoromethyl)phenyl]prop-2-ynyl]benzenesulfonamide
CID 90553887
3,5-difluoro-N-[3-[2-(trifluoromethyl)phenyl]prop-2-ynyl]benzenesulfonamide
CID 90553921
2,4-dichloro-N-[2-(2-fluorophenyl)-2-methoxypropyl]-5-methylbenzenesulfonamide
CID 90599295
3-chloro-N-[3-(2-chlorophenyl)prop-2-ynyl]-2-methylbenzenesulfonamide
CID 90553007
N-but-3-ynyl-2,4-dichloro-5-methylbenzenesulfonamide
CID 56765741
2-[4-[(2,4-dichloro-5-methylphenyl)sulfonylamino]but-2-ynoxy]benzamide
CID 71803322
N-ethyl-3-[2-(trifluoromethyl)phenyl]prop-2-yn-1-amine
CID 114497826
2,4-dichloro-5-methyl-N-(4-quinolin-8-yloxybut-2-ynyl)benzenesulfonamide
CID 90579967
N-[3-(2-chlorophenyl)prop-2-ynyl]-5-fluoro-2-methoxybenzenesulfonamide
CID 90552990
2,4-dichloro-N-[2-hydroxy-2-(4-phenylphenyl)propyl]-5-methylbenzenesulfonamide
CID 121085769
4-chloro-N-[3-[2-(trifluoromethyl)phenyl]prop-2-ynyl]benzamide
CID 90550757
2,4-dichloro-5-methyl-N-[(4-methylsulfonylphenyl)methyl]benzenesulfonamide
CID 25041194

Frequently Asked Questions

What is the IUPAC name of 2,4-dichloro-5-methyl-N-[3-[2-(trifluoromethyl)phenyl]prop-2-ynyl]benzenesulfonamide?
The IUPAC name of 2,4-dichloro-5-methyl-N-[3-[2-(trifluoromethyl)phenyl]prop-2-ynyl]benzenesulfonamide (CID 121124008) is 2,4-dichloro-5-methyl-N-[3-[2-(trifluoromethyl)phenyl]prop-2-ynyl]benzenesulfonamide.
What is the SMILES notation for 2,4-dichloro-5-methyl-N-[3-[2-(trifluoromethyl)phenyl]prop-2-ynyl]benzenesulfonamide?
The canonical SMILES for 2,4-dichloro-5-methyl-N-[3-[2-(trifluoromethyl)phenyl]prop-2-ynyl]benzenesulfonamide is Cc1cc(S(=O)(=O)NCC#Cc2ccccc2C(F)(F)F)c(Cl)cc1Cl.
What is the InChIKey of 2,4-dichloro-5-methyl-N-[3-[2-(trifluoromethyl)phenyl]prop-2-ynyl]benzenesulfonamide?
The InChIKey is NAOHYODESBKOSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12Cl2F3NO2S/c1-11-9-16(15(19)10-14(11)18)26(24,25)23-8-4-6-12-5-2-3-7-13(12)17(20,21)22/h2-3,5,7,9-10,23H,8H2,1H3.
What are the key properties of 2,4-dichloro-5-methyl-N-[3-[2-(trifluoromethyl)phenyl]prop-2-ynyl]benzenesulfonamide?
2,4-dichloro-5-methyl-N-[3-[2-(trifluoromethyl)phenyl]prop-2-ynyl]benzenesulfonamide has a molecular weight of 422.26 g/mol, XLogP of 4.65, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-dichloro-5-methyl-N-[3-[2-(trifluoromethyl)phenyl]prop-2-ynyl]benzenesulfonamide is sourced from PubChem (CID 121124008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).