3-chloro-N-[2-methyl-5-(trifluoromethyl)phenyl]propane-1-sulfonamide

C11H13ClF3NO2S — CID 66476430

IUPAC3-chloro-N-[2-methyl-5-(trifluoromethyl)phenyl]propane-1-sulfonamide
SMILESCc1ccc(C(F)(F)F)cc1NS(=O)(=O)CCCCl
InChIInChI=1S/C11H13ClF3NO2S/c1-8-3-4-9(11(13,14)15)7-10(8)16-19(17,18)6-2-5-12/h3-4,7,16H,2,5-6H2,1H3
InChIKeyWIHXKFNEJPZMGX-UHFFFAOYSA-N
MW315.74 g/mol
LogP3.38
Rot. Bonds5

About 3-chloro-N-[2-methyl-5-(trifluoromethyl)phenyl]propane-1-sulfonamide

3-chloro-N-[2-methyl-5-(trifluoromethyl)phenyl]propane-1-sulfonamide (PubChem CID 66476430) has the molecular formula C11H13ClF3NO2S and a molecular weight of 315.74 g/mol. Its IUPAC name is 3-chloro-N-[2-methyl-5-(trifluoromethyl)phenyl]propane-1-sulfonamide.

Molecular Properties

Compound Name3-chloro-N-[2-methyl-5-(trifluoromethyl)phenyl]propane-1-sulfonamide
PubChem CID66476430
Molecular FormulaC11H13ClF3NO2S
Molecular Weight315.74 g/mol
Exact Mass315.03
IUPAC Name3-chloro-N-[2-methyl-5-(trifluoromethyl)phenyl]propane-1-sulfonamide
SMILESCc1ccc(C(F)(F)F)cc1NS(=O)(=O)CCCCl
InChIInChI=1S/C11H13ClF3NO2S/c1-8-3-4-9(11(13,14)15)7-10(8)16-19(17,18)6-2-5-12/h3-4,7,16H,2,5-6H2,1H3
InChIKeyWIHXKFNEJPZMGX-UHFFFAOYSA-N
XLogP3.38
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.74
LogP ≤ 53.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-bromo-N-[2-methyl-5-(trifluoromethyl)phenyl]methanesulfonamide
CID 83086802
3-chloro-N-[2-cyano-4-(trifluoromethyl)phenyl]propane-1-sulfonamide
CID 115911470
2-chloro-N-[2-chloro-5-(trifluoromethyl)phenyl]ethanesulfonamide
CID 113220712
N-[2-bromo-5-(trifluoromethyl)phenyl]-2-chloroethanesulfonamide
CID 114043489
methyl 3-(3-chloropropylsulfonylamino)-4-methylbenzoate
CID 43654298
3-chloro-N-(2,4-dimethylphenyl)propane-1-sulfonamide
CID 43654466
3-chloro-N-(3-hydroxy-2,4-dimethylphenyl)propane-1-sulfonamide
CID 54877724
N-[2-amino-4-(trifluoromethyl)phenyl]butane-1-sulfonamide
CID 16774838
N-(5-chloro-2-methylphenyl)butane-1-sulfonamide
CID 6466028
2-amino-N-[2-fluoro-5-(trifluoromethyl)phenyl]ethanesulfonamide
CID 63037026
N-[2-fluoro-5-(trifluoromethyl)phenyl]ethanesulfonamide
CID 22773510
N-(4-bromo-5-fluoro-2-methylphenyl)-4-chlorobutane-1-sulfonamide
CID 116816604

Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-[2-methyl-5-(trifluoromethyl)phenyl]propane-1-sulfonamide?
The IUPAC name of 3-chloro-N-[2-methyl-5-(trifluoromethyl)phenyl]propane-1-sulfonamide (CID 66476430) is 3-chloro-N-[2-methyl-5-(trifluoromethyl)phenyl]propane-1-sulfonamide.
What is the SMILES notation for 3-chloro-N-[2-methyl-5-(trifluoromethyl)phenyl]propane-1-sulfonamide?
The canonical SMILES for 3-chloro-N-[2-methyl-5-(trifluoromethyl)phenyl]propane-1-sulfonamide is Cc1ccc(C(F)(F)F)cc1NS(=O)(=O)CCCCl.
What is the InChIKey of 3-chloro-N-[2-methyl-5-(trifluoromethyl)phenyl]propane-1-sulfonamide?
The InChIKey is WIHXKFNEJPZMGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13ClF3NO2S/c1-8-3-4-9(11(13,14)15)7-10(8)16-19(17,18)6-2-5-12/h3-4,7,16H,2,5-6H2,1H3.
What are the key properties of 3-chloro-N-[2-methyl-5-(trifluoromethyl)phenyl]propane-1-sulfonamide?
3-chloro-N-[2-methyl-5-(trifluoromethyl)phenyl]propane-1-sulfonamide has a molecular weight of 315.74 g/mol, XLogP of 3.38, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N-[2-methyl-5-(trifluoromethyl)phenyl]propane-1-sulfonamide is sourced from PubChem (CID 66476430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).