(3R,4R)-3-(4-tert-butylphenyl)-2-methyl-N-(2-phenylethyl)-1,2-oxazolidine-4-sulfonamide

C22H30N2O3S — CID 93000329

IUPAC(3R,4R)-3-(4-tert-butylphenyl)-2-methyl-N-(2-phenylethyl)-1,2-oxazolidine-4-sulfonamide
SMILESCN1OC[C@H](S(=O)(=O)NCCc2ccccc2)[C@H]1c1ccc(C(C)(C)C)cc1
InChIInChI=1S/C22H30N2O3S/c1-22(2,3)19-12-10-18(11-13-19)21-20(16-27-24(21)4)28(25,26)23-15-14-17-8-6-5-7-9-17/h5-13,20-21,23H,14-16H2,1-4H3/t20-,21+/m0/s1
InChIKeyOPYWWEIMZNOKPI-LEWJYISDSA-N
MW402.56 g/mol
LogP3.43
Rot. Bonds6

About (3R,4R)-3-(4-tert-butylphenyl)-2-methyl-N-(2-phenylethyl)-1,2-oxazolidine-4-sulfonamide

(3R,4R)-3-(4-tert-butylphenyl)-2-methyl-N-(2-phenylethyl)-1,2-oxazolidine-4-sulfonamide (PubChem CID 93000329) has the molecular formula C22H30N2O3S and a molecular weight of 402.56 g/mol. Its IUPAC name is (3R,4R)-3-(4-tert-butylphenyl)-2-methyl-N-(2-phenylethyl)-1,2-oxazolidine-4-sulfonamide.

Molecular Properties

Compound Name(3R,4R)-3-(4-tert-butylphenyl)-2-methyl-N-(2-phenylethyl)-1,2-oxazolidine-4-sulfonamide
PubChem CID93000329
Molecular FormulaC22H30N2O3S
Molecular Weight402.56 g/mol
Exact Mass402.20
IUPAC Name(3R,4R)-3-(4-tert-butylphenyl)-2-methyl-N-(2-phenylethyl)-1,2-oxazolidine-4-sulfonamide
SMILESCN1OC[C@H](S(=O)(=O)NCCc2ccccc2)[C@H]1c1ccc(C(C)(C)C)cc1
InChIInChI=1S/C22H30N2O3S/c1-22(2,3)19-12-10-18(11-13-19)21-20(16-27-24(21)4)28(25,26)23-15-14-17-8-6-5-7-9-17/h5-13,20-21,23H,14-16H2,1-4H3/t20-,21+/m0/s1
InChIKeyOPYWWEIMZNOKPI-LEWJYISDSA-N
XLogP3.43
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.56
LogP ≤ 53.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

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
(3S,4R)-3-(4-methoxyphenyl)-2-methyl-N-(2-phenylethyl)-1,2-oxazolidine-4-sulfonamide
CID 98636166
(3S,4R)-2-methyl-N-(2-phenylethyl)-3-(4-phenylmethoxyphenyl)-1,2-oxazolidine-4-sulfonamide
CID 98636287
3-(furan-2-yl)-2-methyl-N-(2-phenylethyl)-1,2-oxazolidine-4-sulfonamide
CID 42869504
(3R,4S)-3-(4-tert-butylphenyl)-N-[(3-fluorophenyl)methyl]-2-methyl-1,2-oxazolidine-4-sulfonamide
CID 93000351
(3S,4S)-2-methyl-3-(4-propan-2-ylphenyl)-N-(2-pyridin-2-ylethyl)-1,2-oxazolidine-4-sulfonamide
CID 93000491
3-[4-(dimethylamino)phenyl]-2-methyl-N-(2-morpholin-4-ylethyl)-1,2-oxazolidine-4-sulfonamide
CID 42869390
3-(4-fluorophenyl)-2-methyl-N-(pyridin-3-ylmethyl)-1,2-oxazolidine-4-sulfonamide
CID 42869443
N-[2-(4-tert-butylphenyl)ethyl]cyclopropanesulfonamide
CID 59732240
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

Frequently Asked Questions

What is the IUPAC name of (3R,4R)-3-(4-tert-butylphenyl)-2-methyl-N-(2-phenylethyl)-1,2-oxazolidine-4-sulfonamide?
The IUPAC name of (3R,4R)-3-(4-tert-butylphenyl)-2-methyl-N-(2-phenylethyl)-1,2-oxazolidine-4-sulfonamide (CID 93000329) is (3R,4R)-3-(4-tert-butylphenyl)-2-methyl-N-(2-phenylethyl)-1,2-oxazolidine-4-sulfonamide.
What is the SMILES notation for (3R,4R)-3-(4-tert-butylphenyl)-2-methyl-N-(2-phenylethyl)-1,2-oxazolidine-4-sulfonamide?
The canonical SMILES for (3R,4R)-3-(4-tert-butylphenyl)-2-methyl-N-(2-phenylethyl)-1,2-oxazolidine-4-sulfonamide is CN1OC[C@H](S(=O)(=O)NCCc2ccccc2)[C@H]1c1ccc(C(C)(C)C)cc1.
What is the InChIKey of (3R,4R)-3-(4-tert-butylphenyl)-2-methyl-N-(2-phenylethyl)-1,2-oxazolidine-4-sulfonamide?
The InChIKey is OPYWWEIMZNOKPI-LEWJYISDSA-N. The full InChI is InChI=1S/C22H30N2O3S/c1-22(2,3)19-12-10-18(11-13-19)21-20(16-27-24(21)4)28(25,26)23-15-14-17-8-6-5-7-9-17/h5-13,20-21,23H,14-16H2,1-4H3/t20-,21+/m0/s1.
What are the key properties of (3R,4R)-3-(4-tert-butylphenyl)-2-methyl-N-(2-phenylethyl)-1,2-oxazolidine-4-sulfonamide?
(3R,4R)-3-(4-tert-butylphenyl)-2-methyl-N-(2-phenylethyl)-1,2-oxazolidine-4-sulfonamide has a molecular weight of 402.56 g/mol, XLogP of 3.43, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4R)-3-(4-tert-butylphenyl)-2-methyl-N-(2-phenylethyl)-1,2-oxazolidine-4-sulfonamide is sourced from PubChem (CID 93000329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).