(2S)-1,1,1-trifluoro-N-[(1S)-1-(2-methoxyphenyl)ethyl]-N-methylpropane-2-sulfonamide

C13H18F3NO3S — CID 97306290

IUPAC(2S)-1,1,1-trifluoro-N-[(1S)-1-(2-methoxyphenyl)ethyl]-N-methylpropane-2-sulfonamide
SMILESCOc1ccccc1[C@H](C)N(C)S(=O)(=O)[C@@H](C)C(F)(F)F
InChIInChI=1S/C13H18F3NO3S/c1-9(11-7-5-6-8-12(11)20-4)17(3)21(18,19)10(2)13(14,15)16/h5-10H,1-4H3/t9-,10-/m0/s1
InChIKeySJLJTBFGYAMPBQ-UWVGGRQHSA-N
MW325.35 g/mol
LogP2.97
Rot. Bonds5

About (2S)-1,1,1-trifluoro-N-[(1S)-1-(2-methoxyphenyl)ethyl]-N-methylpropane-2-sulfonamide

(2S)-1,1,1-trifluoro-N-[(1S)-1-(2-methoxyphenyl)ethyl]-N-methylpropane-2-sulfonamide (PubChem CID 97306290) has the molecular formula C13H18F3NO3S and a molecular weight of 325.35 g/mol. Its IUPAC name is (2S)-1,1,1-trifluoro-N-[(1S)-1-(2-methoxyphenyl)ethyl]-N-methylpropane-2-sulfonamide.

Molecular Properties

Compound Name(2S)-1,1,1-trifluoro-N-[(1S)-1-(2-methoxyphenyl)ethyl]-N-methylpropane-2-sulfonamide
PubChem CID97306290
Molecular FormulaC13H18F3NO3S
Molecular Weight325.35 g/mol
Exact Mass325.10
IUPAC Name(2S)-1,1,1-trifluoro-N-[(1S)-1-(2-methoxyphenyl)ethyl]-N-methylpropane-2-sulfonamide
SMILESCOc1ccccc1[C@H](C)N(C)S(=O)(=O)[C@@H](C)C(F)(F)F
InChIInChI=1S/C13H18F3NO3S/c1-9(11-7-5-6-8-12(11)20-4)17(3)21(18,19)10(2)13(14,15)16/h5-10H,1-4H3/t9-,10-/m0/s1
InChIKeySJLJTBFGYAMPBQ-UWVGGRQHSA-N
XLogP2.97
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.35
LogP ≤ 52.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

(1R)-N-ethyl-1-(2-methoxyphenyl)-N-methylethanamine
CID 118327627
2-[1-(2-methoxyphenyl)ethyl-methylamino]-2-methylpropanoic acid
CID 65060788
(3S)-N-[(1R)-1-(2-methoxyphenyl)ethyl]-N,3-dimethylpiperidine-1-sulfonamide
CID 98672552
N-[1-(2-methoxyphenyl)ethyl]-N-methylbenzamide
CID 60736732
N-[4-[1-(2-methoxyphenyl)ethyl-methylsulfamoyl]phenyl]propanamide
CID 49239841
N-(4-fluorophenyl)-N-[1-(2-methoxyphenyl)ethyl]benzenesulfonamide
CID 42841669
(3R)-3-hydroxy-N-[(1S)-1-(2-methoxyphenyl)ethyl]-N-methyl-3-phenylbutanamide
CID 97347397
(3S)-3-hydroxy-N-[(1R)-1-(2-methoxyphenyl)ethyl]-N-methyl-3-phenylbutanamide
CID 97347396
N-[1-(4-fluorophenyl)ethyl]-2-methoxy-N-methylbenzenesulfonamide
CID 51278422
2,2,2-trifluoro-N-[(1R)-1-(2-methoxyphenyl)ethyl]acetamide
CID 81387957
[(1S)-1-(2-methoxyphenyl)ethyl]phosphane
CID 130462203
3,3,3-trifluoro-1-(2-methoxyphenyl)-2-(trifluoromethyl)propan-1-amine
CID 103311703

Frequently Asked Questions

What is the IUPAC name of (2S)-1,1,1-trifluoro-N-[(1S)-1-(2-methoxyphenyl)ethyl]-N-methylpropane-2-sulfonamide?
The IUPAC name of (2S)-1,1,1-trifluoro-N-[(1S)-1-(2-methoxyphenyl)ethyl]-N-methylpropane-2-sulfonamide (CID 97306290) is (2S)-1,1,1-trifluoro-N-[(1S)-1-(2-methoxyphenyl)ethyl]-N-methylpropane-2-sulfonamide.
What is the SMILES notation for (2S)-1,1,1-trifluoro-N-[(1S)-1-(2-methoxyphenyl)ethyl]-N-methylpropane-2-sulfonamide?
The canonical SMILES for (2S)-1,1,1-trifluoro-N-[(1S)-1-(2-methoxyphenyl)ethyl]-N-methylpropane-2-sulfonamide is COc1ccccc1[C@H](C)N(C)S(=O)(=O)[C@@H](C)C(F)(F)F.
What is the InChIKey of (2S)-1,1,1-trifluoro-N-[(1S)-1-(2-methoxyphenyl)ethyl]-N-methylpropane-2-sulfonamide?
The InChIKey is SJLJTBFGYAMPBQ-UWVGGRQHSA-N. The full InChI is InChI=1S/C13H18F3NO3S/c1-9(11-7-5-6-8-12(11)20-4)17(3)21(18,19)10(2)13(14,15)16/h5-10H,1-4H3/t9-,10-/m0/s1.
What are the key properties of (2S)-1,1,1-trifluoro-N-[(1S)-1-(2-methoxyphenyl)ethyl]-N-methylpropane-2-sulfonamide?
(2S)-1,1,1-trifluoro-N-[(1S)-1-(2-methoxyphenyl)ethyl]-N-methylpropane-2-sulfonamide has a molecular weight of 325.35 g/mol, XLogP of 2.97, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1,1,1-trifluoro-N-[(1S)-1-(2-methoxyphenyl)ethyl]-N-methylpropane-2-sulfonamide is sourced from PubChem (CID 97306290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).