3-chloro-2-methyl-N-[(2S)-3,3,3-trifluoro-2-hydroxy-2-phenylpropyl]benzenesulfonamide

C16H15ClF3NO3S — CID 95367405

IUPAC3-chloro-2-methyl-N-[(2S)-3,3,3-trifluoro-2-hydroxy-2-phenylpropyl]benzenesulfonamide
SMILESCc1c(Cl)cccc1S(=O)(=O)NC[C@@](O)(c1ccccc1)C(F)(F)F
InChIInChI=1S/C16H15ClF3NO3S/c1-11-13(17)8-5-9-14(11)25(23,24)21-10-15(22,16(18,19)20)12-6-3-2-4-7-12/h2-9,21-22H,10H2,1H3/t15-/m1/s1
InChIKeyBUICOYAPTODLRR-OAHLLOKOSA-N
MW393.81 g/mol
LogP3.38
Rot. Bonds5

About 3-chloro-2-methyl-N-[(2S)-3,3,3-trifluoro-2-hydroxy-2-phenylpropyl]benzenesulfonamide

3-chloro-2-methyl-N-[(2S)-3,3,3-trifluoro-2-hydroxy-2-phenylpropyl]benzenesulfonamide (PubChem CID 95367405) has the molecular formula C16H15ClF3NO3S and a molecular weight of 393.81 g/mol. Its IUPAC name is 3-chloro-2-methyl-N-[(2S)-3,3,3-trifluoro-2-hydroxy-2-phenylpropyl]benzenesulfonamide.

Molecular Properties

Compound Name3-chloro-2-methyl-N-[(2S)-3,3,3-trifluoro-2-hydroxy-2-phenylpropyl]benzenesulfonamide
PubChem CID95367405
Molecular FormulaC16H15ClF3NO3S
Molecular Weight393.81 g/mol
Exact Mass393.04
IUPAC Name3-chloro-2-methyl-N-[(2S)-3,3,3-trifluoro-2-hydroxy-2-phenylpropyl]benzenesulfonamide
SMILESCc1c(Cl)cccc1S(=O)(=O)NC[C@@](O)(c1ccccc1)C(F)(F)F
InChIInChI=1S/C16H15ClF3NO3S/c1-11-13(17)8-5-9-14(11)25(23,24)21-10-15(22,16(18,19)20)12-6-3-2-4-7-12/h2-9,21-22H,10H2,1H3/t15-/m1/s1
InChIKeyBUICOYAPTODLRR-OAHLLOKOSA-N
XLogP3.38
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.81
LogP ≤ 53.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-chloro-2-methyl-N-[(2S)-3,3,3-trifluoro-2-hydroxy-2-phenylpropyl]benzenesulfonamide?
The IUPAC name of 3-chloro-2-methyl-N-[(2S)-3,3,3-trifluoro-2-hydroxy-2-phenylpropyl]benzenesulfonamide (CID 95367405) is 3-chloro-2-methyl-N-[(2S)-3,3,3-trifluoro-2-hydroxy-2-phenylpropyl]benzenesulfonamide.
What is the SMILES notation for 3-chloro-2-methyl-N-[(2S)-3,3,3-trifluoro-2-hydroxy-2-phenylpropyl]benzenesulfonamide?
The canonical SMILES for 3-chloro-2-methyl-N-[(2S)-3,3,3-trifluoro-2-hydroxy-2-phenylpropyl]benzenesulfonamide is Cc1c(Cl)cccc1S(=O)(=O)NC[C@@](O)(c1ccccc1)C(F)(F)F.
What is the InChIKey of 3-chloro-2-methyl-N-[(2S)-3,3,3-trifluoro-2-hydroxy-2-phenylpropyl]benzenesulfonamide?
The InChIKey is BUICOYAPTODLRR-OAHLLOKOSA-N. The full InChI is InChI=1S/C16H15ClF3NO3S/c1-11-13(17)8-5-9-14(11)25(23,24)21-10-15(22,16(18,19)20)12-6-3-2-4-7-12/h2-9,21-22H,10H2,1H3/t15-/m1/s1.
What are the key properties of 3-chloro-2-methyl-N-[(2S)-3,3,3-trifluoro-2-hydroxy-2-phenylpropyl]benzenesulfonamide?
3-chloro-2-methyl-N-[(2S)-3,3,3-trifluoro-2-hydroxy-2-phenylpropyl]benzenesulfonamide has a molecular weight of 393.81 g/mol, XLogP of 3.38, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-2-methyl-N-[(2S)-3,3,3-trifluoro-2-hydroxy-2-phenylpropyl]benzenesulfonamide is sourced from PubChem (CID 95367405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).