3-chloro-2,4-dimethyl-N-[(2S)-1,1,1-trifluoropropan-2-yl]benzenesulfonamide

C11H13ClF3NO2S — CID 118188676

IUPAC3-chloro-2,4-dimethyl-N-[(2S)-1,1,1-trifluoropropan-2-yl]benzenesulfonamide
SMILESCc1ccc(S(=O)(=O)N[C@@H](C)C(F)(F)F)c(C)c1Cl
InChIInChI=1S/C11H13ClF3NO2S/c1-6-4-5-9(7(2)10(6)12)19(17,18)16-8(3)11(13,14)15/h4-5,8,16H,1-3H3/t8-/m0/s1
InChIKeyBCLSVYHFQBGCOO-QMMMGPOBSA-N
MW315.74 g/mol
LogP3.19
Rot. Bonds3

About 3-chloro-2,4-dimethyl-N-[(2S)-1,1,1-trifluoropropan-2-yl]benzenesulfonamide

3-chloro-2,4-dimethyl-N-[(2S)-1,1,1-trifluoropropan-2-yl]benzenesulfonamide (PubChem CID 118188676) has the molecular formula C11H13ClF3NO2S and a molecular weight of 315.74 g/mol. Its IUPAC name is 3-chloro-2,4-dimethyl-N-[(2S)-1,1,1-trifluoropropan-2-yl]benzenesulfonamide.

Molecular Properties

Compound Name3-chloro-2,4-dimethyl-N-[(2S)-1,1,1-trifluoropropan-2-yl]benzenesulfonamide
PubChem CID118188676
Molecular FormulaC11H13ClF3NO2S
Molecular Weight315.74 g/mol
Exact Mass315.03
IUPAC Name3-chloro-2,4-dimethyl-N-[(2S)-1,1,1-trifluoropropan-2-yl]benzenesulfonamide
SMILESCc1ccc(S(=O)(=O)N[C@@H](C)C(F)(F)F)c(C)c1Cl
InChIInChI=1S/C11H13ClF3NO2S/c1-6-4-5-9(7(2)10(6)12)19(17,18)16-8(3)11(13,14)15/h4-5,8,16H,1-3H3/t8-/m0/s1
InChIKeyBCLSVYHFQBGCOO-QMMMGPOBSA-N
XLogP3.19
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.74
LogP ≤ 53.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-chloro-4-methyl-3-(trifluoromethoxy)-N-[(2S)-1,1,1-trifluoropropan-2-yl]benzenesulfonamide
CID 118188481
1,4-dimethyl-N-(1,1,1-trifluoropropan-2-yl)pyrrole-3-sulfonamide
CID 174789252
6-chloro-N-[(2R)-1,1,1-trifluoropropan-2-yl]pyridine-3-sulfonamide
CID 86668141
3-(difluoromethyl)-2-fluoro-4-propan-2-yl-N-[(2S)-1,1,1-trifluoropropan-2-yl]benzenesulfonamide
CID 138659120
3-chloro-N-(3-fluoro-2-methyl-4-pyridinyl)-1-methyl-4-[[(2R)-1,1,1-trifluoropropan-2-yl]sulfamoyl]pyrrole-2-carboxamide
CID 118302142
methyl 3-chloro-1-methyl-4-[[(2R)-1,1,1-trifluoropropan-2-yl]sulfamoyl]pyrrole-2-carboxylate
CID 118295499
4-chloro-1-cyclopropyl-N-[(2R)-1,1,1-trifluoropropan-2-yl]pyrrole-3-sulfonamide
CID 141430871
N-[(2R)-3,3-dimethylbutan-2-yl]-4-methylbenzenesulfonamide
CID 11637441
2,3,4-trichloro-N-propan-2-ylbenzenesulfonamide
CID 19782295
N-tert-butyl-3-chloro-2-(1-hydroxyethyl)-4-methylbenzenesulfonamide
CID 118188646
(2S)-2-[(2,3-dichloro-4-methylphenyl)sulfonylamino]oxypropanoic acid
CID 167787091
3-chloro-N-[2-(1,1-difluoroethyl)-4-pyridinyl]-1-methyl-4-(1,1,1-trifluoropropan-2-ylsulfamoyl)pyrrole-2-carboxamide
CID 123270381

Frequently Asked Questions

What is the IUPAC name of 3-chloro-2,4-dimethyl-N-[(2S)-1,1,1-trifluoropropan-2-yl]benzenesulfonamide?
The IUPAC name of 3-chloro-2,4-dimethyl-N-[(2S)-1,1,1-trifluoropropan-2-yl]benzenesulfonamide (CID 118188676) is 3-chloro-2,4-dimethyl-N-[(2S)-1,1,1-trifluoropropan-2-yl]benzenesulfonamide.
What is the SMILES notation for 3-chloro-2,4-dimethyl-N-[(2S)-1,1,1-trifluoropropan-2-yl]benzenesulfonamide?
The canonical SMILES for 3-chloro-2,4-dimethyl-N-[(2S)-1,1,1-trifluoropropan-2-yl]benzenesulfonamide is Cc1ccc(S(=O)(=O)N[C@@H](C)C(F)(F)F)c(C)c1Cl.
What is the InChIKey of 3-chloro-2,4-dimethyl-N-[(2S)-1,1,1-trifluoropropan-2-yl]benzenesulfonamide?
The InChIKey is BCLSVYHFQBGCOO-QMMMGPOBSA-N. The full InChI is InChI=1S/C11H13ClF3NO2S/c1-6-4-5-9(7(2)10(6)12)19(17,18)16-8(3)11(13,14)15/h4-5,8,16H,1-3H3/t8-/m0/s1.
What are the key properties of 3-chloro-2,4-dimethyl-N-[(2S)-1,1,1-trifluoropropan-2-yl]benzenesulfonamide?
3-chloro-2,4-dimethyl-N-[(2S)-1,1,1-trifluoropropan-2-yl]benzenesulfonamide has a molecular weight of 315.74 g/mol, XLogP of 3.19, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-2,4-dimethyl-N-[(2S)-1,1,1-trifluoropropan-2-yl]benzenesulfonamide is sourced from PubChem (CID 118188676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).