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

C21H27FN2O3S — CID 93000351

IUPAC(3R,4S)-3-(4-tert-butylphenyl)-N-[(3-fluorophenyl)methyl]-2-methyl-1,2-oxazolidine-4-sulfonamide
SMILESCN1OC[C@@H](S(=O)(=O)NCc2cccc(F)c2)[C@H]1c1ccc(C(C)(C)C)cc1
InChIInChI=1S/C21H27FN2O3S/c1-21(2,3)17-10-8-16(9-11-17)20-19(14-27-24(20)4)28(25,26)23-13-15-6-5-7-18(22)12-15/h5-12,19-20,23H,13-14H2,1-4H3/t19-,20-/m1/s1
InChIKeyAXXQEQGSTSFGKM-WOJBJXKFSA-N
MW406.52 g/mol
LogP3.53
Rot. Bonds5

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

(3R,4S)-3-(4-tert-butylphenyl)-N-[(3-fluorophenyl)methyl]-2-methyl-1,2-oxazolidine-4-sulfonamide (PubChem CID 93000351) has the molecular formula C21H27FN2O3S and a molecular weight of 406.52 g/mol. Its IUPAC name is (3R,4S)-3-(4-tert-butylphenyl)-N-[(3-fluorophenyl)methyl]-2-methyl-1,2-oxazolidine-4-sulfonamide.

Molecular Properties

Compound Name(3R,4S)-3-(4-tert-butylphenyl)-N-[(3-fluorophenyl)methyl]-2-methyl-1,2-oxazolidine-4-sulfonamide
PubChem CID93000351
Molecular FormulaC21H27FN2O3S
Molecular Weight406.52 g/mol
Exact Mass406.17
IUPAC Name(3R,4S)-3-(4-tert-butylphenyl)-N-[(3-fluorophenyl)methyl]-2-methyl-1,2-oxazolidine-4-sulfonamide
SMILESCN1OC[C@@H](S(=O)(=O)NCc2cccc(F)c2)[C@H]1c1ccc(C(C)(C)C)cc1
InChIInChI=1S/C21H27FN2O3S/c1-21(2,3)17-10-8-16(9-11-17)20-19(14-27-24(20)4)28(25,26)23-13-15-6-5-7-18(22)12-15/h5-12,19-20,23H,13-14H2,1-4H3/t19-,20-/m1/s1
InChIKeyAXXQEQGSTSFGKM-WOJBJXKFSA-N
XLogP3.53
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.52
LogP ≤ 53.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-(3-fluorophenyl)-2-methyl-N-[(3-methylphenyl)methyl]-1,2-oxazolidine-4-sulfonamide
CID 42869560
N-[(3-fluorophenyl)methyl]-2-methyl-3-(3-phenylmethoxyphenyl)-1,2-oxazolidine-4-sulfonamide
CID 46071205
3-(4-fluorophenyl)-2-methyl-N-(pyridin-3-ylmethyl)-1,2-oxazolidine-4-sulfonamide
CID 42869443
(3R,4S)-2-methyl-N-[[3-(trifluoromethyl)phenyl]methyl]-3-(3,4,5-trimethoxyphenyl)-1,2-oxazolidine-4-sulfonamide
CID 93000624
2-methyl-3-phenyl-N-(2-phenylethyl)-1,2-oxazolidine-4-sulfonamide
CID 46071276
3-(3-fluorophenyl)-2-methyl-N-[3-(2-oxopyrrolidin-1-yl)propyl]-1,2-oxazolidine-4-sulfonamide
CID 46071315
(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-fluoro-N-[(3-fluorophenyl)methyl]benzenesulfonamide
CID 25046873
2-N-[(3-fluorophenyl)methyl]-1-N,2-dimethylpropane-1,2-diamine
CID 115132755
N-[(3-fluorophenyl)methyl]-2-hydroxybenzenesulfonamide
CID 81241692

Frequently Asked Questions

What is the IUPAC name of (3R,4S)-3-(4-tert-butylphenyl)-N-[(3-fluorophenyl)methyl]-2-methyl-1,2-oxazolidine-4-sulfonamide?
The IUPAC name of (3R,4S)-3-(4-tert-butylphenyl)-N-[(3-fluorophenyl)methyl]-2-methyl-1,2-oxazolidine-4-sulfonamide (CID 93000351) is (3R,4S)-3-(4-tert-butylphenyl)-N-[(3-fluorophenyl)methyl]-2-methyl-1,2-oxazolidine-4-sulfonamide.
What is the SMILES notation for (3R,4S)-3-(4-tert-butylphenyl)-N-[(3-fluorophenyl)methyl]-2-methyl-1,2-oxazolidine-4-sulfonamide?
The canonical SMILES for (3R,4S)-3-(4-tert-butylphenyl)-N-[(3-fluorophenyl)methyl]-2-methyl-1,2-oxazolidine-4-sulfonamide is CN1OC[C@@H](S(=O)(=O)NCc2cccc(F)c2)[C@H]1c1ccc(C(C)(C)C)cc1.
What is the InChIKey of (3R,4S)-3-(4-tert-butylphenyl)-N-[(3-fluorophenyl)methyl]-2-methyl-1,2-oxazolidine-4-sulfonamide?
The InChIKey is AXXQEQGSTSFGKM-WOJBJXKFSA-N. The full InChI is InChI=1S/C21H27FN2O3S/c1-21(2,3)17-10-8-16(9-11-17)20-19(14-27-24(20)4)28(25,26)23-13-15-6-5-7-18(22)12-15/h5-12,19-20,23H,13-14H2,1-4H3/t19-,20-/m1/s1.
What are the key properties of (3R,4S)-3-(4-tert-butylphenyl)-N-[(3-fluorophenyl)methyl]-2-methyl-1,2-oxazolidine-4-sulfonamide?
(3R,4S)-3-(4-tert-butylphenyl)-N-[(3-fluorophenyl)methyl]-2-methyl-1,2-oxazolidine-4-sulfonamide has a molecular weight of 406.52 g/mol, XLogP of 3.53, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S)-3-(4-tert-butylphenyl)-N-[(3-fluorophenyl)methyl]-2-methyl-1,2-oxazolidine-4-sulfonamide is sourced from PubChem (CID 93000351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).