(3S,4R)-N-[(2-fluorophenyl)methyl]-2-methyl-3-(4-propan-2-ylphenyl)-1,2-oxazolidine-4-sulfonamide

C20H25FN2O3S — CID 93000509

IUPAC(3S,4R)-N-[(2-fluorophenyl)methyl]-2-methyl-3-(4-propan-2-ylphenyl)-1,2-oxazolidine-4-sulfonamide
SMILESCC(C)c1ccc([C@H]2[C@@H](S(=O)(=O)NCc3ccccc3F)CON2C)cc1
InChIInChI=1S/C20H25FN2O3S/c1-14(2)15-8-10-16(11-9-15)20-19(13-26-23(20)3)27(24,25)22-12-17-6-4-5-7-18(17)21/h4-11,14,19-20,22H,12-13H2,1-3H3/t19-,20-/m0/s1
InChIKeyZGYOYFUELPEZCG-PMACEKPBSA-N
MW392.50 g/mol
LogP3.36
Rot. Bonds6

About (3S,4R)-N-[(2-fluorophenyl)methyl]-2-methyl-3-(4-propan-2-ylphenyl)-1,2-oxazolidine-4-sulfonamide

(3S,4R)-N-[(2-fluorophenyl)methyl]-2-methyl-3-(4-propan-2-ylphenyl)-1,2-oxazolidine-4-sulfonamide (PubChem CID 93000509) has the molecular formula C20H25FN2O3S and a molecular weight of 392.50 g/mol. Its IUPAC name is (3S,4R)-N-[(2-fluorophenyl)methyl]-2-methyl-3-(4-propan-2-ylphenyl)-1,2-oxazolidine-4-sulfonamide.

Molecular Properties

Compound Name(3S,4R)-N-[(2-fluorophenyl)methyl]-2-methyl-3-(4-propan-2-ylphenyl)-1,2-oxazolidine-4-sulfonamide
PubChem CID93000509
Molecular FormulaC20H25FN2O3S
Molecular Weight392.50 g/mol
Exact Mass392.16
IUPAC Name(3S,4R)-N-[(2-fluorophenyl)methyl]-2-methyl-3-(4-propan-2-ylphenyl)-1,2-oxazolidine-4-sulfonamide
SMILESCC(C)c1ccc([C@H]2[C@@H](S(=O)(=O)NCc3ccccc3F)CON2C)cc1
InChIInChI=1S/C20H25FN2O3S/c1-14(2)15-8-10-16(11-9-15)20-19(13-26-23(20)3)27(24,25)22-12-17-6-4-5-7-18(17)21/h4-11,14,19-20,22H,12-13H2,1-3H3/t19-,20-/m0/s1
InChIKeyZGYOYFUELPEZCG-PMACEKPBSA-N
XLogP3.36
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.50
LogP ≤ 53.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[(2-fluorophenyl)methyl]-2-methyl-3-(3-methylthiophen-2-yl)-1,2-oxazolidine-4-sulfonamide
CID 42869523
2-methyl-3-(4-propan-2-ylphenyl)-N-(pyridin-3-ylmethyl)-1,2-oxazolidine-4-sulfonamide
CID 42869553
3-(3,4-dichlorophenyl)-2-methyl-N-(1-phenylethyl)-1,2-oxazolidine-4-sulfonamide
CID 46071143
N-(1,3-benzodioxol-5-ylmethyl)-3-(2,5-difluorophenyl)-2-methyl-1,2-oxazolidine-4-sulfonamide
CID 42869602
N-[(2-fluorophenyl)methyl]-4-propan-2-ylaniline
CID 28551331
(3S,4S)-4-(benzenesulfonyl)-2-methyl-3-phenyl-1,2-oxazolidine
CID 1486299
N-butan-2-yl-3-(2,5-difluorophenyl)-2-methyl-1,2-oxazolidine-4-sulfonamide
CID 83280968
(5S)-3-[(2-fluorophenyl)methyl]-5-methyl-5-(4-propan-2-ylphenyl)imidazolidine-2,4-dione
CID 7595704
N-[(2-fluorophenyl)methyl]-4-(2-methylpropyl)benzenesulfonamide
CID 22203173
N-[2-(2-fluorophenyl)ethyl]-2-[(4-propan-2-ylphenyl)sulfonylamino]acetamide
CID 112993353
2-(2-fluorophenyl)-N-[2-oxo-2-(4-propan-2-ylanilino)ethyl]acetamide
CID 112997195
2-(2-fluorophenyl)-N-[(1S,5R)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl]acetamide
CID 11888542

Frequently Asked Questions

What is the IUPAC name of (3S,4R)-N-[(2-fluorophenyl)methyl]-2-methyl-3-(4-propan-2-ylphenyl)-1,2-oxazolidine-4-sulfonamide?
The IUPAC name of (3S,4R)-N-[(2-fluorophenyl)methyl]-2-methyl-3-(4-propan-2-ylphenyl)-1,2-oxazolidine-4-sulfonamide (CID 93000509) is (3S,4R)-N-[(2-fluorophenyl)methyl]-2-methyl-3-(4-propan-2-ylphenyl)-1,2-oxazolidine-4-sulfonamide.
What is the SMILES notation for (3S,4R)-N-[(2-fluorophenyl)methyl]-2-methyl-3-(4-propan-2-ylphenyl)-1,2-oxazolidine-4-sulfonamide?
The canonical SMILES for (3S,4R)-N-[(2-fluorophenyl)methyl]-2-methyl-3-(4-propan-2-ylphenyl)-1,2-oxazolidine-4-sulfonamide is CC(C)c1ccc([C@H]2[C@@H](S(=O)(=O)NCc3ccccc3F)CON2C)cc1.
What is the InChIKey of (3S,4R)-N-[(2-fluorophenyl)methyl]-2-methyl-3-(4-propan-2-ylphenyl)-1,2-oxazolidine-4-sulfonamide?
The InChIKey is ZGYOYFUELPEZCG-PMACEKPBSA-N. The full InChI is InChI=1S/C20H25FN2O3S/c1-14(2)15-8-10-16(11-9-15)20-19(13-26-23(20)3)27(24,25)22-12-17-6-4-5-7-18(17)21/h4-11,14,19-20,22H,12-13H2,1-3H3/t19-,20-/m0/s1.
What are the key properties of (3S,4R)-N-[(2-fluorophenyl)methyl]-2-methyl-3-(4-propan-2-ylphenyl)-1,2-oxazolidine-4-sulfonamide?
(3S,4R)-N-[(2-fluorophenyl)methyl]-2-methyl-3-(4-propan-2-ylphenyl)-1,2-oxazolidine-4-sulfonamide has a molecular weight of 392.50 g/mol, XLogP of 3.36, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R)-N-[(2-fluorophenyl)methyl]-2-methyl-3-(4-propan-2-ylphenyl)-1,2-oxazolidine-4-sulfonamide is sourced from PubChem (CID 93000509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).