(3S,4S,5R)-5-(benzenesulfonyl)-2-(4-methylphenyl)-4-nitro-3-phenyl-1,2-oxazolidine

C22H20N2O5S — CID 10764793

IUPAC(3S,4S,5R)-5-(benzenesulfonyl)-2-(4-methylphenyl)-4-nitro-3-phenyl-1,2-oxazolidine
SMILESCc1ccc(N2O[C@H](S(=O)(=O)c3ccccc3)[C@@H]([N+](=O)[O-])[C@@H]2c2ccccc2)cc1
InChIInChI=1S/C22H20N2O5S/c1-16-12-14-18(15-13-16)23-20(17-8-4-2-5-9-17)21(24(25)26)22(29-23)30(27,28)19-10-6-3-7-11-19/h2-15,20-22H,1H3/t20-,21-,22+/m0/s1
InChIKeyQCLQJRAILLFHHS-FDFHNCONSA-N
MW424.48 g/mol
LogP3.93
Rot. Bonds5

About (3S,4S,5R)-5-(benzenesulfonyl)-2-(4-methylphenyl)-4-nitro-3-phenyl-1,2-oxazolidine

(3S,4S,5R)-5-(benzenesulfonyl)-2-(4-methylphenyl)-4-nitro-3-phenyl-1,2-oxazolidine (PubChem CID 10764793) has the molecular formula C22H20N2O5S and a molecular weight of 424.48 g/mol. Its IUPAC name is (3S,4S,5R)-5-(benzenesulfonyl)-2-(4-methylphenyl)-4-nitro-3-phenyl-1,2-oxazolidine.

Molecular Properties

Compound Name(3S,4S,5R)-5-(benzenesulfonyl)-2-(4-methylphenyl)-4-nitro-3-phenyl-1,2-oxazolidine
PubChem CID10764793
Molecular FormulaC22H20N2O5S
Molecular Weight424.48 g/mol
Exact Mass424.11
IUPAC Name(3S,4S,5R)-5-(benzenesulfonyl)-2-(4-methylphenyl)-4-nitro-3-phenyl-1,2-oxazolidine
SMILESCc1ccc(N2O[C@H](S(=O)(=O)c3ccccc3)[C@@H]([N+](=O)[O-])[C@@H]2c2ccccc2)cc1
InChIInChI=1S/C22H20N2O5S/c1-16-12-14-18(15-13-16)23-20(17-8-4-2-5-9-17)21(24(25)26)22(29-23)30(27,28)19-10-6-3-7-11-19/h2-15,20-22H,1H3/t20-,21-,22+/m0/s1
InChIKeyQCLQJRAILLFHHS-FDFHNCONSA-N
XLogP3.93
TPSA89.75 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.48
LogP ≤ 53.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(3S,4S)-4-(benzenesulfonyl)-2-(4-methylphenyl)-3-phenyl-1,2-oxazolidine
CID 11003382
(2S,3S)-2-(4-methylphenyl)sulfonyl-3-phenyloxirane
CID 102316632
(3R,4R,5S)-3-(4-chlorophenyl)-4-nitro-2,5-diphenyl-1,2-oxazolidine
CID 101437229
(2R,3R)-2-(benzenesulfonyl)-3-(4-methylphenyl)oxirane
CID 135001050
(2S,3R)-1-(4-methylphenyl)sulfonyl-2-(4-nitrophenyl)-3-phenylaziridine
CID 101340781
(3S,4S,5R)-4-(benzenesulfonyl)-2-methyl-3,5-diphenyl-1,2-oxazolidine
CID 124813963
1-methyl-4-(2-methyl-3-phenylcyclopropyl)sulfonylbenzene
CID 70867631
5-chloro-2-methyl-4-nitro-3-phenyl-1,2-oxazolidine
CID 13127067
trimethyl-[(2R,3S)-1-(4-methylphenyl)sulfonyl-3-phenylaziridin-2-yl]silane
CID 15500792
2-(4-methylphenyl)sulfonyl-3-phenyloxaziridine
CID 10967742
(3S,4R,5S)-5-methyl-4-nitro-3-phenyl-2-propan-2-yl-1,2-oxazolidine
CID 10037741
(3S,3aR,6aS)-2-(4-methoxyphenyl)-5-(4-methylphenyl)-3-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
CID 11903550

Frequently Asked Questions

What is the IUPAC name of (3S,4S,5R)-5-(benzenesulfonyl)-2-(4-methylphenyl)-4-nitro-3-phenyl-1,2-oxazolidine?
The IUPAC name of (3S,4S,5R)-5-(benzenesulfonyl)-2-(4-methylphenyl)-4-nitro-3-phenyl-1,2-oxazolidine (CID 10764793) is (3S,4S,5R)-5-(benzenesulfonyl)-2-(4-methylphenyl)-4-nitro-3-phenyl-1,2-oxazolidine.
What is the SMILES notation for (3S,4S,5R)-5-(benzenesulfonyl)-2-(4-methylphenyl)-4-nitro-3-phenyl-1,2-oxazolidine?
The canonical SMILES for (3S,4S,5R)-5-(benzenesulfonyl)-2-(4-methylphenyl)-4-nitro-3-phenyl-1,2-oxazolidine is Cc1ccc(N2O[C@H](S(=O)(=O)c3ccccc3)[C@@H]([N+](=O)[O-])[C@@H]2c2ccccc2)cc1.
What is the InChIKey of (3S,4S,5R)-5-(benzenesulfonyl)-2-(4-methylphenyl)-4-nitro-3-phenyl-1,2-oxazolidine?
The InChIKey is QCLQJRAILLFHHS-FDFHNCONSA-N. The full InChI is InChI=1S/C22H20N2O5S/c1-16-12-14-18(15-13-16)23-20(17-8-4-2-5-9-17)21(24(25)26)22(29-23)30(27,28)19-10-6-3-7-11-19/h2-15,20-22H,1H3/t20-,21-,22+/m0/s1.
What are the key properties of (3S,4S,5R)-5-(benzenesulfonyl)-2-(4-methylphenyl)-4-nitro-3-phenyl-1,2-oxazolidine?
(3S,4S,5R)-5-(benzenesulfonyl)-2-(4-methylphenyl)-4-nitro-3-phenyl-1,2-oxazolidine has a molecular weight of 424.48 g/mol, XLogP of 3.93, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S,5R)-5-(benzenesulfonyl)-2-(4-methylphenyl)-4-nitro-3-phenyl-1,2-oxazolidine is sourced from PubChem (CID 10764793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).