(3S,4R,5S)-5-methyl-4-[(4-methylphenyl)sulfonylmethyl]-3-[[(1S)-1-phenylethyl]amino]-3-(trifluoromethyl)oxolan-2-one

C22H24F3NO4S — CID 101266419

IUPAC(3S,4R,5S)-5-methyl-4-[(4-methylphenyl)sulfonylmethyl]-3-[[(1S)-1-phenylethyl]amino]-3-(trifluoromethyl)oxolan-2-one
SMILESCc1ccc(S(=O)(=O)C[C@H]2[C@H](C)OC(=O)[C@]2(N[C@@H](C)c2ccccc2)C(F)(F)F)cc1
InChIInChI=1S/C22H24F3NO4S/c1-14-9-11-18(12-10-14)31(28,29)13-19-16(3)30-20(27)21(19,22(23,24)25)26-15(2)17-7-5-4-6-8-17/h4-12,15-16,19,26H,13H2,1-3H3/t15-,16-,19-,21-/m0/s1
InChIKeyUAINGGKYTUJOCN-UGJIMAENSA-N
MW455.50 g/mol
LogP3.98
Rot. Bonds6

About (3S,4R,5S)-5-methyl-4-[(4-methylphenyl)sulfonylmethyl]-3-[[(1S)-1-phenylethyl]amino]-3-(trifluoromethyl)oxolan-2-one

(3S,4R,5S)-5-methyl-4-[(4-methylphenyl)sulfonylmethyl]-3-[[(1S)-1-phenylethyl]amino]-3-(trifluoromethyl)oxolan-2-one (PubChem CID 101266419) has the molecular formula C22H24F3NO4S and a molecular weight of 455.50 g/mol. Its IUPAC name is (3S,4R,5S)-5-methyl-4-[(4-methylphenyl)sulfonylmethyl]-3-[[(1S)-1-phenylethyl]amino]-3-(trifluoromethyl)oxolan-2-one.

Molecular Properties

Compound Name(3S,4R,5S)-5-methyl-4-[(4-methylphenyl)sulfonylmethyl]-3-[[(1S)-1-phenylethyl]amino]-3-(trifluoromethyl)oxolan-2-one
PubChem CID101266419
Molecular FormulaC22H24F3NO4S
Molecular Weight455.50 g/mol
Exact Mass455.14
IUPAC Name(3S,4R,5S)-5-methyl-4-[(4-methylphenyl)sulfonylmethyl]-3-[[(1S)-1-phenylethyl]amino]-3-(trifluoromethyl)oxolan-2-one
SMILESCc1ccc(S(=O)(=O)C[C@H]2[C@H](C)OC(=O)[C@]2(N[C@@H](C)c2ccccc2)C(F)(F)F)cc1
InChIInChI=1S/C22H24F3NO4S/c1-14-9-11-18(12-10-14)31(28,29)13-19-16(3)30-20(27)21(19,22(23,24)25)26-15(2)17-7-5-4-6-8-17/h4-12,15-16,19,26H,13H2,1-3H3/t15-,16-,19-,21-/m0/s1
InChIKeyUAINGGKYTUJOCN-UGJIMAENSA-N
XLogP3.98
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.50
LogP ≤ 53.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (3S,4R,5S)-5-methyl-4-[(4-methylphenyl)sulfonylmethyl]-3-[[(1S)-1-phenylethyl]amino]-3-(trifluoromethyl)oxolan-2-one?
The IUPAC name of (3S,4R,5S)-5-methyl-4-[(4-methylphenyl)sulfonylmethyl]-3-[[(1S)-1-phenylethyl]amino]-3-(trifluoromethyl)oxolan-2-one (CID 101266419) is (3S,4R,5S)-5-methyl-4-[(4-methylphenyl)sulfonylmethyl]-3-[[(1S)-1-phenylethyl]amino]-3-(trifluoromethyl)oxolan-2-one.
What is the SMILES notation for (3S,4R,5S)-5-methyl-4-[(4-methylphenyl)sulfonylmethyl]-3-[[(1S)-1-phenylethyl]amino]-3-(trifluoromethyl)oxolan-2-one?
The canonical SMILES for (3S,4R,5S)-5-methyl-4-[(4-methylphenyl)sulfonylmethyl]-3-[[(1S)-1-phenylethyl]amino]-3-(trifluoromethyl)oxolan-2-one is Cc1ccc(S(=O)(=O)C[C@H]2[C@H](C)OC(=O)[C@]2(N[C@@H](C)c2ccccc2)C(F)(F)F)cc1.
What is the InChIKey of (3S,4R,5S)-5-methyl-4-[(4-methylphenyl)sulfonylmethyl]-3-[[(1S)-1-phenylethyl]amino]-3-(trifluoromethyl)oxolan-2-one?
The InChIKey is UAINGGKYTUJOCN-UGJIMAENSA-N. The full InChI is InChI=1S/C22H24F3NO4S/c1-14-9-11-18(12-10-14)31(28,29)13-19-16(3)30-20(27)21(19,22(23,24)25)26-15(2)17-7-5-4-6-8-17/h4-12,15-16,19,26H,13H2,1-3H3/t15-,16-,19-,21-/m0/s1.
What are the key properties of (3S,4R,5S)-5-methyl-4-[(4-methylphenyl)sulfonylmethyl]-3-[[(1S)-1-phenylethyl]amino]-3-(trifluoromethyl)oxolan-2-one?
(3S,4R,5S)-5-methyl-4-[(4-methylphenyl)sulfonylmethyl]-3-[[(1S)-1-phenylethyl]amino]-3-(trifluoromethyl)oxolan-2-one has a molecular weight of 455.50 g/mol, XLogP of 3.98, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R,5S)-5-methyl-4-[(4-methylphenyl)sulfonylmethyl]-3-[[(1S)-1-phenylethyl]amino]-3-(trifluoromethyl)oxolan-2-one is sourced from PubChem (CID 101266419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).