(3R,4S)-2-methyl-N-[[3-(trifluoromethyl)phenyl]methyl]-3-(3,4,5-trimethoxyphenyl)-1,2-oxazolidine-4-sulfonamide

C21H25F3N2O6S — CID 93000624

IUPAC(3R,4S)-2-methyl-N-[[3-(trifluoromethyl)phenyl]methyl]-3-(3,4,5-trimethoxyphenyl)-1,2-oxazolidine-4-sulfonamide
SMILESCOc1cc([C@@H]2[C@H](S(=O)(=O)NCc3cccc(C(F)(F)F)c3)CON2C)cc(OC)c1OC
InChIInChI=1S/C21H25F3N2O6S/c1-26-19(14-9-16(29-2)20(31-4)17(10-14)30-3)18(12-32-26)33(27,28)25-11-13-6-5-7-15(8-13)21(22,23)24/h5-10,18-19,25H,11-12H2,1-4H3/t18-,19-/m1/s1
InChIKeyORZSGLCZUPNCOF-RTBURBONSA-N
MW490.50 g/mol
LogP3.14
Rot. Bonds8

About (3R,4S)-2-methyl-N-[[3-(trifluoromethyl)phenyl]methyl]-3-(3,4,5-trimethoxyphenyl)-1,2-oxazolidine-4-sulfonamide

(3R,4S)-2-methyl-N-[[3-(trifluoromethyl)phenyl]methyl]-3-(3,4,5-trimethoxyphenyl)-1,2-oxazolidine-4-sulfonamide (PubChem CID 93000624) has the molecular formula C21H25F3N2O6S and a molecular weight of 490.50 g/mol. Its IUPAC name is (3R,4S)-2-methyl-N-[[3-(trifluoromethyl)phenyl]methyl]-3-(3,4,5-trimethoxyphenyl)-1,2-oxazolidine-4-sulfonamide.

Molecular Properties

Compound Name(3R,4S)-2-methyl-N-[[3-(trifluoromethyl)phenyl]methyl]-3-(3,4,5-trimethoxyphenyl)-1,2-oxazolidine-4-sulfonamide
PubChem CID93000624
Molecular FormulaC21H25F3N2O6S
Molecular Weight490.50 g/mol
Exact Mass490.14
IUPAC Name(3R,4S)-2-methyl-N-[[3-(trifluoromethyl)phenyl]methyl]-3-(3,4,5-trimethoxyphenyl)-1,2-oxazolidine-4-sulfonamide
SMILESCOc1cc([C@@H]2[C@H](S(=O)(=O)NCc3cccc(C(F)(F)F)c3)CON2C)cc(OC)c1OC
InChIInChI=1S/C21H25F3N2O6S/c1-26-19(14-9-16(29-2)20(31-4)17(10-14)30-3)18(12-32-26)33(27,28)25-11-13-6-5-7-15(8-13)21(22,23)24/h5-10,18-19,25H,11-12H2,1-4H3/t18-,19-/m1/s1
InChIKeyORZSGLCZUPNCOF-RTBURBONSA-N
XLogP3.14
TPSA86.33 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.50
LogP ≤ 53.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

(3R,4R)-2-methyl-N-[(3-methylphenyl)methyl]-3-[4-(trifluoromethyl)phenyl]-1,2-oxazolidine-4-sulfonamide
CID 93000102
N-[2-(2-methoxyphenyl)ethyl]-2-methyl-3-[4-(trifluoromethyl)phenyl]-1,2-oxazolidine-4-sulfonamide
CID 46071110
3-(3-fluorophenyl)-2-methyl-N-[(3-methylphenyl)methyl]-1,2-oxazolidine-4-sulfonamide
CID 42869560
2-methyl-N-(oxolan-2-ylmethyl)-3-[3-(trifluoromethyl)phenyl]-1,2-oxazolidine-4-sulfonamide
CID 46043903
N-cyclopropyl-3-(2,3-dimethoxyphenyl)-2-methyl-1,2-oxazolidine-4-sulfonamide
CID 46043916
3-(4-methoxy-3-phenylmethoxyphenyl)-2-methyl-N-(2-pyrrolidin-1-ylethyl)-1,2-oxazolidine-4-sulfonamide
CID 42869493
N-benzyl-2-methyl-3-(3-nitrophenyl)-1,2-oxazolidine-4-sulfonamide
CID 46043808
(3S,4R)-3-(4-methoxyphenyl)-2-methyl-N-(2-phenylethyl)-1,2-oxazolidine-4-sulfonamide
CID 98636166
5-bromo-2-methoxy-N-[[3-(trifluoromethyl)phenyl]methyl]benzenesulfonamide
CID 3769596
5-chloro-2-methoxy-N-[[3-(trifluoromethyl)phenyl]methyl]benzenesulfonamide
CID 3794261
3-(4-fluorophenyl)-2-methyl-N-(pyridin-3-ylmethyl)-1,2-oxazolidine-4-sulfonamide
CID 42869443
2-methyl-3-phenyl-N-(2-phenylethyl)-1,2-oxazolidine-4-sulfonamide
CID 46071276

Frequently Asked Questions

What is the IUPAC name of (3R,4S)-2-methyl-N-[[3-(trifluoromethyl)phenyl]methyl]-3-(3,4,5-trimethoxyphenyl)-1,2-oxazolidine-4-sulfonamide?
The IUPAC name of (3R,4S)-2-methyl-N-[[3-(trifluoromethyl)phenyl]methyl]-3-(3,4,5-trimethoxyphenyl)-1,2-oxazolidine-4-sulfonamide (CID 93000624) is (3R,4S)-2-methyl-N-[[3-(trifluoromethyl)phenyl]methyl]-3-(3,4,5-trimethoxyphenyl)-1,2-oxazolidine-4-sulfonamide.
What is the SMILES notation for (3R,4S)-2-methyl-N-[[3-(trifluoromethyl)phenyl]methyl]-3-(3,4,5-trimethoxyphenyl)-1,2-oxazolidine-4-sulfonamide?
The canonical SMILES for (3R,4S)-2-methyl-N-[[3-(trifluoromethyl)phenyl]methyl]-3-(3,4,5-trimethoxyphenyl)-1,2-oxazolidine-4-sulfonamide is COc1cc([C@@H]2[C@H](S(=O)(=O)NCc3cccc(C(F)(F)F)c3)CON2C)cc(OC)c1OC.
What is the InChIKey of (3R,4S)-2-methyl-N-[[3-(trifluoromethyl)phenyl]methyl]-3-(3,4,5-trimethoxyphenyl)-1,2-oxazolidine-4-sulfonamide?
The InChIKey is ORZSGLCZUPNCOF-RTBURBONSA-N. The full InChI is InChI=1S/C21H25F3N2O6S/c1-26-19(14-9-16(29-2)20(31-4)17(10-14)30-3)18(12-32-26)33(27,28)25-11-13-6-5-7-15(8-13)21(22,23)24/h5-10,18-19,25H,11-12H2,1-4H3/t18-,19-/m1/s1.
What are the key properties of (3R,4S)-2-methyl-N-[[3-(trifluoromethyl)phenyl]methyl]-3-(3,4,5-trimethoxyphenyl)-1,2-oxazolidine-4-sulfonamide?
(3R,4S)-2-methyl-N-[[3-(trifluoromethyl)phenyl]methyl]-3-(3,4,5-trimethoxyphenyl)-1,2-oxazolidine-4-sulfonamide has a molecular weight of 490.50 g/mol, XLogP of 3.14, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S)-2-methyl-N-[[3-(trifluoromethyl)phenyl]methyl]-3-(3,4,5-trimethoxyphenyl)-1,2-oxazolidine-4-sulfonamide is sourced from PubChem (CID 93000624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).