(3S,4R)-2-methyl-N-(2-phenylethyl)-3-(4-phenylmethoxyphenyl)-1,2-oxazolidine-4-sulfonamide

C25H28N2O4S — CID 98636287

IUPAC(3S,4R)-2-methyl-N-(2-phenylethyl)-3-(4-phenylmethoxyphenyl)-1,2-oxazolidine-4-sulfonamide
SMILESCN1OC[C@H](S(=O)(=O)NCCc2ccccc2)[C@@H]1c1ccc(OCc2ccccc2)cc1
InChIInChI=1S/C25H28N2O4S/c1-27-25(22-12-14-23(15-13-22)30-18-21-10-6-3-7-11-21)24(19-31-27)32(28,29)26-17-16-20-8-4-2-5-9-20/h2-15,24-26H,16-19H2,1H3/t24-,25-/m0/s1
InChIKeyFYSFFXBEYFDPBC-DQEYMECFSA-N
MW452.58 g/mol
LogP3.71
Rot. Bonds9

About (3S,4R)-2-methyl-N-(2-phenylethyl)-3-(4-phenylmethoxyphenyl)-1,2-oxazolidine-4-sulfonamide

(3S,4R)-2-methyl-N-(2-phenylethyl)-3-(4-phenylmethoxyphenyl)-1,2-oxazolidine-4-sulfonamide (PubChem CID 98636287) has the molecular formula C25H28N2O4S and a molecular weight of 452.58 g/mol. Its IUPAC name is (3S,4R)-2-methyl-N-(2-phenylethyl)-3-(4-phenylmethoxyphenyl)-1,2-oxazolidine-4-sulfonamide.

Molecular Properties

Compound Name(3S,4R)-2-methyl-N-(2-phenylethyl)-3-(4-phenylmethoxyphenyl)-1,2-oxazolidine-4-sulfonamide
PubChem CID98636287
Molecular FormulaC25H28N2O4S
Molecular Weight452.58 g/mol
Exact Mass452.18
IUPAC Name(3S,4R)-2-methyl-N-(2-phenylethyl)-3-(4-phenylmethoxyphenyl)-1,2-oxazolidine-4-sulfonamide
SMILESCN1OC[C@H](S(=O)(=O)NCCc2ccccc2)[C@@H]1c1ccc(OCc2ccccc2)cc1
InChIInChI=1S/C25H28N2O4S/c1-27-25(22-12-14-23(15-13-22)30-18-21-10-6-3-7-11-21)24(19-31-27)32(28,29)26-17-16-20-8-4-2-5-9-20/h2-15,24-26H,16-19H2,1H3/t24-,25-/m0/s1
InChIKeyFYSFFXBEYFDPBC-DQEYMECFSA-N
XLogP3.71
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.58
LogP ≤ 53.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(3S,4R)-3-(4-methoxyphenyl)-2-methyl-N-(2-phenylethyl)-1,2-oxazolidine-4-sulfonamide
CID 98636166
2-methyl-3-phenyl-N-(2-phenylethyl)-1,2-oxazolidine-4-sulfonamide
CID 46071276
(3S,4S)-3-(4-chlorophenyl)-2-methyl-N-(2-phenylethyl)-1,2-oxazolidine-4-sulfonamide
CID 93000153
(3R,4R)-3-(4-tert-butylphenyl)-2-methyl-N-(2-phenylethyl)-1,2-oxazolidine-4-sulfonamide
CID 93000329
3-(furan-2-yl)-2-methyl-N-(2-phenylethyl)-1,2-oxazolidine-4-sulfonamide
CID 42869504
3-(4-methoxy-3-phenylmethoxyphenyl)-2-methyl-N-(2-pyrrolidin-1-ylethyl)-1,2-oxazolidine-4-sulfonamide
CID 42869493
(3S,4S)-2-methyl-3-(4-propan-2-ylphenyl)-N-(2-pyridin-2-ylethyl)-1,2-oxazolidine-4-sulfonamide
CID 93000491
(3S,4S)-N-[4-(dimethylamino)phenyl]-2-methyl-3-(3-phenylmethoxyphenyl)-1,2-oxazolidine-4-sulfonamide
CID 93000274
(3R,4S)-3-(4-methoxyphenyl)-2-methyl-N-[(1S)-1-phenylethyl]-1,2-oxazolidine-4-sulfonamide
CID 93000172
3-[4-(dimethylamino)phenyl]-2-methyl-N-(2-morpholin-4-ylethyl)-1,2-oxazolidine-4-sulfonamide
CID 42869390
N-benzyl-2-methyl-3-(3-nitrophenyl)-1,2-oxazolidine-4-sulfonamide
CID 46043808
(3R,4S)-3-(4-tert-butylphenyl)-N-[(3-fluorophenyl)methyl]-2-methyl-1,2-oxazolidine-4-sulfonamide
CID 93000351

Frequently Asked Questions

What is the IUPAC name of (3S,4R)-2-methyl-N-(2-phenylethyl)-3-(4-phenylmethoxyphenyl)-1,2-oxazolidine-4-sulfonamide?
The IUPAC name of (3S,4R)-2-methyl-N-(2-phenylethyl)-3-(4-phenylmethoxyphenyl)-1,2-oxazolidine-4-sulfonamide (CID 98636287) is (3S,4R)-2-methyl-N-(2-phenylethyl)-3-(4-phenylmethoxyphenyl)-1,2-oxazolidine-4-sulfonamide.
What is the SMILES notation for (3S,4R)-2-methyl-N-(2-phenylethyl)-3-(4-phenylmethoxyphenyl)-1,2-oxazolidine-4-sulfonamide?
The canonical SMILES for (3S,4R)-2-methyl-N-(2-phenylethyl)-3-(4-phenylmethoxyphenyl)-1,2-oxazolidine-4-sulfonamide is CN1OC[C@H](S(=O)(=O)NCCc2ccccc2)[C@@H]1c1ccc(OCc2ccccc2)cc1.
What is the InChIKey of (3S,4R)-2-methyl-N-(2-phenylethyl)-3-(4-phenylmethoxyphenyl)-1,2-oxazolidine-4-sulfonamide?
The InChIKey is FYSFFXBEYFDPBC-DQEYMECFSA-N. The full InChI is InChI=1S/C25H28N2O4S/c1-27-25(22-12-14-23(15-13-22)30-18-21-10-6-3-7-11-21)24(19-31-27)32(28,29)26-17-16-20-8-4-2-5-9-20/h2-15,24-26H,16-19H2,1H3/t24-,25-/m0/s1.
What are the key properties of (3S,4R)-2-methyl-N-(2-phenylethyl)-3-(4-phenylmethoxyphenyl)-1,2-oxazolidine-4-sulfonamide?
(3S,4R)-2-methyl-N-(2-phenylethyl)-3-(4-phenylmethoxyphenyl)-1,2-oxazolidine-4-sulfonamide has a molecular weight of 452.58 g/mol, XLogP of 3.71, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R)-2-methyl-N-(2-phenylethyl)-3-(4-phenylmethoxyphenyl)-1,2-oxazolidine-4-sulfonamide is sourced from PubChem (CID 98636287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).