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

C17H18F3NO4S — CID 95376544

IUPAC4-methoxy-2-methyl-N-[(2S)-3,3,3-trifluoro-2-hydroxy-2-phenylpropyl]benzenesulfonamide
SMILESCOc1ccc(S(=O)(=O)NC[C@@](O)(c2ccccc2)C(F)(F)F)c(C)c1
InChIInChI=1S/C17H18F3NO4S/c1-12-10-14(25-2)8-9-15(12)26(23,24)21-11-16(22,17(18,19)20)13-6-4-3-5-7-13/h3-10,21-22H,11H2,1-2H3/t16-/m1/s1
InChIKeyOVYMSKAFZFYCPJ-MRXNPFEDSA-N
MW389.40 g/mol
LogP2.73
Rot. Bonds6

About 4-methoxy-2-methyl-N-[(2S)-3,3,3-trifluoro-2-hydroxy-2-phenylpropyl]benzenesulfonamide

4-methoxy-2-methyl-N-[(2S)-3,3,3-trifluoro-2-hydroxy-2-phenylpropyl]benzenesulfonamide (PubChem CID 95376544) has the molecular formula C17H18F3NO4S and a molecular weight of 389.40 g/mol. Its IUPAC name is 4-methoxy-2-methyl-N-[(2S)-3,3,3-trifluoro-2-hydroxy-2-phenylpropyl]benzenesulfonamide.

Molecular Properties

Compound Name4-methoxy-2-methyl-N-[(2S)-3,3,3-trifluoro-2-hydroxy-2-phenylpropyl]benzenesulfonamide
PubChem CID95376544
Molecular FormulaC17H18F3NO4S
Molecular Weight389.40 g/mol
Exact Mass389.09
IUPAC Name4-methoxy-2-methyl-N-[(2S)-3,3,3-trifluoro-2-hydroxy-2-phenylpropyl]benzenesulfonamide
SMILESCOc1ccc(S(=O)(=O)NC[C@@](O)(c2ccccc2)C(F)(F)F)c(C)c1
InChIInChI=1S/C17H18F3NO4S/c1-12-10-14(25-2)8-9-15(12)26(23,24)21-11-16(22,17(18,19)20)13-6-4-3-5-7-13/h3-10,21-22H,11H2,1-2H3/t16-/m1/s1
InChIKeyOVYMSKAFZFYCPJ-MRXNPFEDSA-N
XLogP2.73
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.40
LogP ≤ 52.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2,5-dimethoxy-N-(3,3,3-trifluoro-2-hydroxy-2-phenylpropyl)benzenesulfonamide
CID 90498068
4-fluoro-2-methyl-N-(3,3,3-trifluoro-2-hydroxy-2-phenylpropyl)benzenesulfonamide
CID 71781995
N-(2-cyclopropyl-2-hydroxy-2-phenylethyl)-4-methoxy-2-methylbenzenesulfonamide
CID 71788810
2,4-difluoro-N-(3,3,3-trifluoro-2-hydroxy-2-phenylpropyl)benzenesulfonamide
CID 90498039
2-fluoro-N-(3,3,3-trifluoro-2-hydroxy-2-phenylpropyl)benzenesulfonamide
CID 90498025
N-[(2S)-2-hydroxy-2-phenylpropyl]-2,4-dimethylbenzenesulfonamide
CID 95368044
4-fluoro-N-[(2R)-2-hydroxy-3-(4-methoxyphenyl)-2-methylpropyl]-2-methylbenzenesulfonamide
CID 95983001
N-[(2R)-3,3,3-trifluoro-2-hydroxy-2-phenylpropyl]thiophene-2-sulfonamide
CID 95376528
4-methoxy-2-methyl-N-[2-(methylamino)ethyl]benzenesulfonamide
CID 119972995
N-(2-amino-2-phenylethyl)-4-methoxy-2-methylbenzenesulfonamide
CID 75386776
N-[2-(2-hydroxyphenyl)ethyl]-4-methoxy-2-methylbenzenesulfonamide
CID 110605307
N-[[1-(hydroxymethyl)cyclopentyl]methyl]-4-methoxy-2-methylbenzenesulfonamide
CID 110416813

Frequently Asked Questions

What is the IUPAC name of 4-methoxy-2-methyl-N-[(2S)-3,3,3-trifluoro-2-hydroxy-2-phenylpropyl]benzenesulfonamide?
The IUPAC name of 4-methoxy-2-methyl-N-[(2S)-3,3,3-trifluoro-2-hydroxy-2-phenylpropyl]benzenesulfonamide (CID 95376544) is 4-methoxy-2-methyl-N-[(2S)-3,3,3-trifluoro-2-hydroxy-2-phenylpropyl]benzenesulfonamide.
What is the SMILES notation for 4-methoxy-2-methyl-N-[(2S)-3,3,3-trifluoro-2-hydroxy-2-phenylpropyl]benzenesulfonamide?
The canonical SMILES for 4-methoxy-2-methyl-N-[(2S)-3,3,3-trifluoro-2-hydroxy-2-phenylpropyl]benzenesulfonamide is COc1ccc(S(=O)(=O)NC[C@@](O)(c2ccccc2)C(F)(F)F)c(C)c1.
What is the InChIKey of 4-methoxy-2-methyl-N-[(2S)-3,3,3-trifluoro-2-hydroxy-2-phenylpropyl]benzenesulfonamide?
The InChIKey is OVYMSKAFZFYCPJ-MRXNPFEDSA-N. The full InChI is InChI=1S/C17H18F3NO4S/c1-12-10-14(25-2)8-9-15(12)26(23,24)21-11-16(22,17(18,19)20)13-6-4-3-5-7-13/h3-10,21-22H,11H2,1-2H3/t16-/m1/s1.
What are the key properties of 4-methoxy-2-methyl-N-[(2S)-3,3,3-trifluoro-2-hydroxy-2-phenylpropyl]benzenesulfonamide?
4-methoxy-2-methyl-N-[(2S)-3,3,3-trifluoro-2-hydroxy-2-phenylpropyl]benzenesulfonamide has a molecular weight of 389.40 g/mol, XLogP of 2.73, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methoxy-2-methyl-N-[(2S)-3,3,3-trifluoro-2-hydroxy-2-phenylpropyl]benzenesulfonamide is sourced from PubChem (CID 95376544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).