4-methyl-N-[(2R,3S)-1,1,1-trifluoro-3-phenylsulfanylbutan-2-yl]benzenesulfonamide

C17H18F3NO2S2 — CID 135029593

IUPAC4-methyl-N-[(2R,3S)-1,1,1-trifluoro-3-phenylsulfanylbutan-2-yl]benzenesulfonamide
SMILESCc1ccc(S(=O)(=O)N[C@@H]([C@H](C)Sc2ccccc2)C(F)(F)F)cc1
InChIInChI=1S/C17H18F3NO2S2/c1-12-8-10-15(11-9-12)25(22,23)21-16(17(18,19)20)13(2)24-14-6-4-3-5-7-14/h3-11,13,16,21H,1-2H3/t13-,16-/m0/s1
InChIKeyYDQXXMHEVOGJHN-BBRMVZONSA-N
MW389.46 g/mol
LogP4.39
Rot. Bonds6

About 4-methyl-N-[(2R,3S)-1,1,1-trifluoro-3-phenylsulfanylbutan-2-yl]benzenesulfonamide

4-methyl-N-[(2R,3S)-1,1,1-trifluoro-3-phenylsulfanylbutan-2-yl]benzenesulfonamide (PubChem CID 135029593) has the molecular formula C17H18F3NO2S2 and a molecular weight of 389.46 g/mol. Its IUPAC name is 4-methyl-N-[(2R,3S)-1,1,1-trifluoro-3-phenylsulfanylbutan-2-yl]benzenesulfonamide.

Molecular Properties

Compound Name4-methyl-N-[(2R,3S)-1,1,1-trifluoro-3-phenylsulfanylbutan-2-yl]benzenesulfonamide
PubChem CID135029593
Molecular FormulaC17H18F3NO2S2
Molecular Weight389.46 g/mol
Exact Mass389.07
IUPAC Name4-methyl-N-[(2R,3S)-1,1,1-trifluoro-3-phenylsulfanylbutan-2-yl]benzenesulfonamide
SMILESCc1ccc(S(=O)(=O)N[C@@H]([C@H](C)Sc2ccccc2)C(F)(F)F)cc1
InChIInChI=1S/C17H18F3NO2S2/c1-12-8-10-15(11-9-12)25(22,23)21-16(17(18,19)20)13(2)24-14-6-4-3-5-7-14/h3-11,13,16,21H,1-2H3/t13-,16-/m0/s1
InChIKeyYDQXXMHEVOGJHN-BBRMVZONSA-N
XLogP4.39
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.46
LogP ≤ 54.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-methyl-N-[(3R,4S)-2-methyl-4-phenylsulfanylpentan-3-yl]benzenesulfonamide
CID 134832138
4-methyl-N-(1-phenyl-4-phenylsulfanylpentyl)benzenesulfonamide
CID 152503716
4-methyl-N-[(1R,2S)-1-phenyl-2-phenylsulfanyl-2-trimethylsilylethyl]benzenesulfonamide
CID 101091316
4-methyl-N-[(1S,2R)-1-phenyl-2-phenylsulfanyl-2-trimethylsilylethyl]benzenesulfonamide
CID 102373680
4-methyl-N-[(S)-phenyl-[3-(trifluoromethyl)phenyl]methyl]benzenesulfonamide
CID 134952770
4-methyl-N-[(E)-1,1,1-trifluoro-4-phenylbut-3-en-2-yl]benzenesulfonamide
CID 11152440
4-methyl-N-(1,1,1-trifluoro-3,3-dimethylbutan-2-yl)benzenesulfonamide
CID 102415815
N-[(1S,2S)-1-hydroxy-1-phenylpropan-2-yl]-4-methylbenzenesulfonamide
CID 11162537
4-methyl-N-[1-[2-(trifluoromethyl)phenyl]ethyl]benzenesulfonamide
CID 71816821
N-(3-ethenyl-1,1,1-trifluoroheptan-2-yl)-4-methylbenzenesulfonamide
CID 10497984
4-methyl-N-[(4-methylphenyl)-(4-phenylphenyl)methyl]benzenesulfonamide
CID 134927453
4-methyl-N-[(R)-(4-methylphenyl)-(4-phenylphenyl)methyl]benzenesulfonamide
CID 102072204

Frequently Asked Questions

What is the IUPAC name of 4-methyl-N-[(2R,3S)-1,1,1-trifluoro-3-phenylsulfanylbutan-2-yl]benzenesulfonamide?
The IUPAC name of 4-methyl-N-[(2R,3S)-1,1,1-trifluoro-3-phenylsulfanylbutan-2-yl]benzenesulfonamide (CID 135029593) is 4-methyl-N-[(2R,3S)-1,1,1-trifluoro-3-phenylsulfanylbutan-2-yl]benzenesulfonamide.
What is the SMILES notation for 4-methyl-N-[(2R,3S)-1,1,1-trifluoro-3-phenylsulfanylbutan-2-yl]benzenesulfonamide?
The canonical SMILES for 4-methyl-N-[(2R,3S)-1,1,1-trifluoro-3-phenylsulfanylbutan-2-yl]benzenesulfonamide is Cc1ccc(S(=O)(=O)N[C@@H]([C@H](C)Sc2ccccc2)C(F)(F)F)cc1.
What is the InChIKey of 4-methyl-N-[(2R,3S)-1,1,1-trifluoro-3-phenylsulfanylbutan-2-yl]benzenesulfonamide?
The InChIKey is YDQXXMHEVOGJHN-BBRMVZONSA-N. The full InChI is InChI=1S/C17H18F3NO2S2/c1-12-8-10-15(11-9-12)25(22,23)21-16(17(18,19)20)13(2)24-14-6-4-3-5-7-14/h3-11,13,16,21H,1-2H3/t13-,16-/m0/s1.
What are the key properties of 4-methyl-N-[(2R,3S)-1,1,1-trifluoro-3-phenylsulfanylbutan-2-yl]benzenesulfonamide?
4-methyl-N-[(2R,3S)-1,1,1-trifluoro-3-phenylsulfanylbutan-2-yl]benzenesulfonamide has a molecular weight of 389.46 g/mol, XLogP of 4.39, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-N-[(2R,3S)-1,1,1-trifluoro-3-phenylsulfanylbutan-2-yl]benzenesulfonamide is sourced from PubChem (CID 135029593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).