3-chloro-2-methyl-N-[4-(trifluoromethoxy)phenyl]propane-1-sulfonamide

C11H13ClF3NO3S — CID 79580115

IUPAC3-chloro-2-methyl-N-[4-(trifluoromethoxy)phenyl]propane-1-sulfonamide
SMILESCC(CCl)CS(=O)(=O)Nc1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C11H13ClF3NO3S/c1-8(6-12)7-20(17,18)16-9-2-4-10(5-3-9)19-11(13,14)15/h2-5,8,16H,6-7H2,1H3
InChIKeyJLELVOZKBCUNEH-UHFFFAOYSA-N
MW331.74 g/mol
LogP3.20
Rot. Bonds6

About 3-chloro-2-methyl-N-[4-(trifluoromethoxy)phenyl]propane-1-sulfonamide

3-chloro-2-methyl-N-[4-(trifluoromethoxy)phenyl]propane-1-sulfonamide (PubChem CID 79580115) has the molecular formula C11H13ClF3NO3S and a molecular weight of 331.74 g/mol. Its IUPAC name is 3-chloro-2-methyl-N-[4-(trifluoromethoxy)phenyl]propane-1-sulfonamide.

Molecular Properties

Compound Name3-chloro-2-methyl-N-[4-(trifluoromethoxy)phenyl]propane-1-sulfonamide
PubChem CID79580115
Molecular FormulaC11H13ClF3NO3S
Molecular Weight331.74 g/mol
Exact Mass331.03
IUPAC Name3-chloro-2-methyl-N-[4-(trifluoromethoxy)phenyl]propane-1-sulfonamide
SMILESCC(CCl)CS(=O)(=O)Nc1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C11H13ClF3NO3S/c1-8(6-12)7-20(17,18)16-9-2-4-10(5-3-9)19-11(13,14)15/h2-5,8,16H,6-7H2,1H3
InChIKeyJLELVOZKBCUNEH-UHFFFAOYSA-N
XLogP3.20
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.74
LogP ≤ 53.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-methoxy-N-[4-(trifluoromethoxy)phenyl]butane-1-sulfonamide
CID 166238257
N-[4-(trifluoromethoxy)phenyl]propane-2-sulfonamide
CID 62999818
2-[4-[(3-chloro-2-methylpropyl)sulfonylamino]phenoxy]acetamide
CID 79586204
3-chloro-2-methyl-N-(4-pentylphenyl)propane-1-sulfonamide
CID 79585956
N-(4-bromo-3-methoxyphenyl)-3-chloro-2-methylpropane-1-sulfonamide
CID 82861104
3-chloro-N-(3-chloro-4-propan-2-yloxyphenyl)-2-methylpropane-1-sulfonamide
CID 79585676
3-[(3-chloro-2-methylpropyl)sulfonylamino]benzenesulfonamide
CID 79585777
N-[4-(chloromethyl)phenyl]-2-methylpropane-1-sulfonamide
CID 65031169
N-(4-ethylphenyl)-4-(trifluoromethoxy)benzenesulfonamide
CID 17154312
1-ethyl-5-methyl-N-[4-(trifluoromethoxy)phenyl]pyrazole-4-sulfonamide
CID 6465265
N-methyl-1-[4-(trifluoromethoxy)phenyl]methanesulfonamide
CID 145265613
(2S)-2-chloro-N-[4-(trifluoromethoxy)phenyl]propanamide
CID 2304863

Frequently Asked Questions

What is the IUPAC name of 3-chloro-2-methyl-N-[4-(trifluoromethoxy)phenyl]propane-1-sulfonamide?
The IUPAC name of 3-chloro-2-methyl-N-[4-(trifluoromethoxy)phenyl]propane-1-sulfonamide (CID 79580115) is 3-chloro-2-methyl-N-[4-(trifluoromethoxy)phenyl]propane-1-sulfonamide.
What is the SMILES notation for 3-chloro-2-methyl-N-[4-(trifluoromethoxy)phenyl]propane-1-sulfonamide?
The canonical SMILES for 3-chloro-2-methyl-N-[4-(trifluoromethoxy)phenyl]propane-1-sulfonamide is CC(CCl)CS(=O)(=O)Nc1ccc(OC(F)(F)F)cc1.
What is the InChIKey of 3-chloro-2-methyl-N-[4-(trifluoromethoxy)phenyl]propane-1-sulfonamide?
The InChIKey is JLELVOZKBCUNEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13ClF3NO3S/c1-8(6-12)7-20(17,18)16-9-2-4-10(5-3-9)19-11(13,14)15/h2-5,8,16H,6-7H2,1H3.
What are the key properties of 3-chloro-2-methyl-N-[4-(trifluoromethoxy)phenyl]propane-1-sulfonamide?
3-chloro-2-methyl-N-[4-(trifluoromethoxy)phenyl]propane-1-sulfonamide has a molecular weight of 331.74 g/mol, XLogP of 3.20, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-2-methyl-N-[4-(trifluoromethoxy)phenyl]propane-1-sulfonamide is sourced from PubChem (CID 79580115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).