(S)-4-methyl-N-[(1R)-2,2,2-trifluoro-1-(4-methoxyphenyl)ethyl]benzenesulfinamide

C16H16F3NO2S — CID 11244818

IUPAC(S)-4-methyl-N-[(1R)-2,2,2-trifluoro-1-(4-methoxyphenyl)ethyl]benzenesulfinamide
SMILESCOc1ccc([C@@H](N[S@@](=O)c2ccc(C)cc2)C(F)(F)F)cc1
InChIInChI=1S/C16H16F3NO2S/c1-11-3-9-14(10-4-11)23(21)20-15(16(17,18)19)12-5-7-13(22-2)8-6-12/h3-10,15,20H,1-2H3/t15-,23+/m1/s1
InChIKeyLYSBJFHQDVLABB-CMJOXMDJSA-N
MW343.37 g/mol
LogP3.92
Rot. Bonds5

About (S)-4-methyl-N-[(1R)-2,2,2-trifluoro-1-(4-methoxyphenyl)ethyl]benzenesulfinamide

(S)-4-methyl-N-[(1R)-2,2,2-trifluoro-1-(4-methoxyphenyl)ethyl]benzenesulfinamide (PubChem CID 11244818) has the molecular formula C16H16F3NO2S and a molecular weight of 343.37 g/mol. Its IUPAC name is (S)-4-methyl-N-[(1R)-2,2,2-trifluoro-1-(4-methoxyphenyl)ethyl]benzenesulfinamide.

Molecular Properties

Compound Name(S)-4-methyl-N-[(1R)-2,2,2-trifluoro-1-(4-methoxyphenyl)ethyl]benzenesulfinamide
PubChem CID11244818
Molecular FormulaC16H16F3NO2S
Molecular Weight343.37 g/mol
Exact Mass343.09
IUPAC Name(S)-4-methyl-N-[(1R)-2,2,2-trifluoro-1-(4-methoxyphenyl)ethyl]benzenesulfinamide
SMILESCOc1ccc([C@@H](N[S@@](=O)c2ccc(C)cc2)C(F)(F)F)cc1
InChIInChI=1S/C16H16F3NO2S/c1-11-3-9-14(10-4-11)23(21)20-15(16(17,18)19)12-5-7-13(22-2)8-6-12/h3-10,15,20H,1-2H3/t15-,23+/m1/s1
InChIKeyLYSBJFHQDVLABB-CMJOXMDJSA-N
XLogP3.92
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.37
LogP ≤ 53.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

4-methyl-N-[(1R)-2,2,2-trifluoro-1-(4-methylphenyl)ethyl]benzenesulfinamide
CID 102397854
2-methyl-N-[(1S)-2,2,2-trifluoro-1-(4-methylphenyl)ethyl]propane-2-sulfinamide
CID 102258355
(R)-2-methyl-N-[(1S)-2,2,2-trifluoro-1-(4-methylphenyl)ethyl]propane-2-sulfinamide
CID 161379144
(S)-N-[(1R,2S)-1-(4-methoxyphenyl)-2-[2-[(S)-(4-methylphenyl)sulfinyl]phenyl]-2-phenylselanylethyl]-4-methylbenzenesulfinamide
CID 57337990
1-(113C)methoxy-4-methylbenzene
CID 166176950
(2S)-1-methoxy-3-[[2,2,2-trifluoro-1-(4-methoxyphenyl)ethyl]amino]propan-2-ol
CID 110020509
(1S)-N-benzyl-2,2,2-trifluoro-1-(4-methoxyphenyl)ethanamine
CID 97184376
(1R)-N-benzyl-2,2,2-trifluoro-1-(4-methoxyphenyl)ethanamine
CID 97184377
methane;1-methoxy-4-(4-methylphenyl)benzene
CID 159881054
methyl (3S)-2,2-dimethyl-3-[(4-methylphenyl)sulfinylamino]-3-pyridin-3-ylpropanoate
CID 102210525
1-[bromo-(4-methoxyphenyl)methyl]-4-methylbenzene
CID 51340411
(3R)-N-methoxy-N-methyl-3-[[(S)-(4-methylphenyl)sulfinyl]amino]-3-[4-(trifluoromethyl)phenyl]propanamide
CID 11407320

Frequently Asked Questions

What is the IUPAC name of (S)-4-methyl-N-[(1R)-2,2,2-trifluoro-1-(4-methoxyphenyl)ethyl]benzenesulfinamide?
The IUPAC name of (S)-4-methyl-N-[(1R)-2,2,2-trifluoro-1-(4-methoxyphenyl)ethyl]benzenesulfinamide (CID 11244818) is (S)-4-methyl-N-[(1R)-2,2,2-trifluoro-1-(4-methoxyphenyl)ethyl]benzenesulfinamide.
What is the SMILES notation for (S)-4-methyl-N-[(1R)-2,2,2-trifluoro-1-(4-methoxyphenyl)ethyl]benzenesulfinamide?
The canonical SMILES for (S)-4-methyl-N-[(1R)-2,2,2-trifluoro-1-(4-methoxyphenyl)ethyl]benzenesulfinamide is COc1ccc([C@@H](N[S@@](=O)c2ccc(C)cc2)C(F)(F)F)cc1.
What is the InChIKey of (S)-4-methyl-N-[(1R)-2,2,2-trifluoro-1-(4-methoxyphenyl)ethyl]benzenesulfinamide?
The InChIKey is LYSBJFHQDVLABB-CMJOXMDJSA-N. The full InChI is InChI=1S/C16H16F3NO2S/c1-11-3-9-14(10-4-11)23(21)20-15(16(17,18)19)12-5-7-13(22-2)8-6-12/h3-10,15,20H,1-2H3/t15-,23+/m1/s1.
What are the key properties of (S)-4-methyl-N-[(1R)-2,2,2-trifluoro-1-(4-methoxyphenyl)ethyl]benzenesulfinamide?
(S)-4-methyl-N-[(1R)-2,2,2-trifluoro-1-(4-methoxyphenyl)ethyl]benzenesulfinamide has a molecular weight of 343.37 g/mol, XLogP of 3.92, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (S)-4-methyl-N-[(1R)-2,2,2-trifluoro-1-(4-methoxyphenyl)ethyl]benzenesulfinamide is sourced from PubChem (CID 11244818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).