(2S,4S,5R)-1'-benzyl-2-(4-methylphenyl)-3-(4-methylphenyl)sulfonyl-4-(4-nitrophenyl)spiro[1,3-oxazolidine-5,3'-indole]-2'-one

C37H31N3O6S — CID 132536185

IUPAC(2S,4S,5R)-1'-benzyl-2-(4-methylphenyl)-3-(4-methylphenyl)sulfonyl-4-(4-nitrophenyl)spiro[1,3-oxazolidine-5,3'-indole]-2'-one
SMILESCc1ccc([C@@H]2O[C@@]3(C(=O)N(Cc4ccccc4)c4ccccc43)[C@H](c3ccc([N+](=O)[O-])cc3)N2S(=O)(=O)c2ccc(C)cc2)cc1
InChIInChI=1S/C37H31N3O6S/c1-25-12-16-29(17-13-25)35-39(47(44,45)31-22-14-26(2)15-23-31)34(28-18-20-30(21-19-28)40(42)43)37(46-35)32-10-6-7-11-33(32)38(36(37)41)24-27-8-4-3-5-9-27/h3-23,34-35H,24H2,1-2H3/t34-,35-,37+/m0/s1
InChIKeyZOSZQZDEZDSQQL-VUNSNMIUSA-N
MW645.74 g/mol
LogP7.11
Rot. Bonds7

About (2S,4S,5R)-1'-benzyl-2-(4-methylphenyl)-3-(4-methylphenyl)sulfonyl-4-(4-nitrophenyl)spiro[1,3-oxazolidine-5,3'-indole]-2'-one

(2S,4S,5R)-1'-benzyl-2-(4-methylphenyl)-3-(4-methylphenyl)sulfonyl-4-(4-nitrophenyl)spiro[1,3-oxazolidine-5,3'-indole]-2'-one (PubChem CID 132536185) has the molecular formula C37H31N3O6S and a molecular weight of 645.74 g/mol. Its IUPAC name is (2S,4S,5R)-1'-benzyl-2-(4-methylphenyl)-3-(4-methylphenyl)sulfonyl-4-(4-nitrophenyl)spiro[1,3-oxazolidine-5,3'-indole]-2'-one.

Molecular Properties

Compound Name(2S,4S,5R)-1'-benzyl-2-(4-methylphenyl)-3-(4-methylphenyl)sulfonyl-4-(4-nitrophenyl)spiro[1,3-oxazolidine-5,3'-indole]-2'-one
PubChem CID132536185
Molecular FormulaC37H31N3O6S
Molecular Weight645.74 g/mol
Exact Mass645.19
IUPAC Name(2S,4S,5R)-1'-benzyl-2-(4-methylphenyl)-3-(4-methylphenyl)sulfonyl-4-(4-nitrophenyl)spiro[1,3-oxazolidine-5,3'-indole]-2'-one
SMILESCc1ccc([C@@H]2O[C@@]3(C(=O)N(Cc4ccccc4)c4ccccc43)[C@H](c3ccc([N+](=O)[O-])cc3)N2S(=O)(=O)c2ccc(C)cc2)cc1
InChIInChI=1S/C37H31N3O6S/c1-25-12-16-29(17-13-25)35-39(47(44,45)31-22-14-26(2)15-23-31)34(28-18-20-30(21-19-28)40(42)43)37(46-35)32-10-6-7-11-33(32)38(36(37)41)24-27-8-4-3-5-9-27/h3-23,34-35H,24H2,1-2H3/t34-,35-,37+/m0/s1
InChIKeyZOSZQZDEZDSQQL-VUNSNMIUSA-N
XLogP7.11
TPSA110.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500645.74
LogP ≤ 57.11
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

methyl (2R,4R,5S)-5-(4-methylphenyl)-3-(4-methylphenyl)sulfonyl-4-(4-nitrophenyl)-2-phenyl-1,3-oxazolidine-5-carboxylate
CID 132536195
(2S,3R)-1-(4-methylphenyl)sulfonyl-2-(4-nitrophenyl)-3-phenylaziridine
CID 101340781
(2'R,3S)-1-benzyl-1'-(4-methylphenyl)sulfonyl-2'-phenylspiro[indole-3,3'-pyrrolidine]-2-one
CID 101007357
(2'R,3S)-1-benzyl-2'-(4-bromophenyl)-1'-(4-methylphenyl)sulfonylspiro[indole-3,3'-pyrrolidine]-2-one
CID 101007365
(2'R,3R)-1-benzyl-1'-(4-methylphenyl)sulfonyl-2'-[4-(trifluoromethyl)phenyl]spiro[indole-3,3'-pyrrolidine]-2-one
CID 11813860
(3R,4'R)-1-benzyl-4'-methylspiro[indole-3,5'-oxolane]-2,2'-dione
CID 132554346
(2'R,3S)-1-benzyl-1'-(4-methylphenyl)sulfonyl-2'-[(E)-2-phenylethenyl]spiro[indole-3,3'-pyrrolidine]-2-one
CID 101007371
(2R,3R)-2-ethenyl-1-(4-methylphenyl)sulfonyl-3-(4-nitrophenyl)aziridine
CID 11617134
1-(4-methylphenyl)sulfonyl-2-(4-nitrophenyl)-2,3-dihydroquinolin-4-one
CID 10432357
1'-benzyl-5'-nitrospiro[1,3-dioxolane-2,3'-indole]-2'-one
CID 142598896
(2R,5S)-5-ethyl-2-(4-methylphenyl)-1-(4-nitrophenyl)sulfonyl-2,5-dihydropyrrole-3-carboxylic acid
CID 16655575
dimethyl (2R,4R)-3-(4-methylphenyl)-2-(4-nitrophenyl)-2'-oxo-1'-prop-2-enylspiro[1,3-oxazolidine-4,3'-indole]-5,5-dicarboxylate
CID 139040977

Frequently Asked Questions

What is the IUPAC name of (2S,4S,5R)-1'-benzyl-2-(4-methylphenyl)-3-(4-methylphenyl)sulfonyl-4-(4-nitrophenyl)spiro[1,3-oxazolidine-5,3'-indole]-2'-one?
The IUPAC name of (2S,4S,5R)-1'-benzyl-2-(4-methylphenyl)-3-(4-methylphenyl)sulfonyl-4-(4-nitrophenyl)spiro[1,3-oxazolidine-5,3'-indole]-2'-one (CID 132536185) is (2S,4S,5R)-1'-benzyl-2-(4-methylphenyl)-3-(4-methylphenyl)sulfonyl-4-(4-nitrophenyl)spiro[1,3-oxazolidine-5,3'-indole]-2'-one.
What is the SMILES notation for (2S,4S,5R)-1'-benzyl-2-(4-methylphenyl)-3-(4-methylphenyl)sulfonyl-4-(4-nitrophenyl)spiro[1,3-oxazolidine-5,3'-indole]-2'-one?
The canonical SMILES for (2S,4S,5R)-1'-benzyl-2-(4-methylphenyl)-3-(4-methylphenyl)sulfonyl-4-(4-nitrophenyl)spiro[1,3-oxazolidine-5,3'-indole]-2'-one is Cc1ccc([C@@H]2O[C@@]3(C(=O)N(Cc4ccccc4)c4ccccc43)[C@H](c3ccc([N+](=O)[O-])cc3)N2S(=O)(=O)c2ccc(C)cc2)cc1.
What is the InChIKey of (2S,4S,5R)-1'-benzyl-2-(4-methylphenyl)-3-(4-methylphenyl)sulfonyl-4-(4-nitrophenyl)spiro[1,3-oxazolidine-5,3'-indole]-2'-one?
The InChIKey is ZOSZQZDEZDSQQL-VUNSNMIUSA-N. The full InChI is InChI=1S/C37H31N3O6S/c1-25-12-16-29(17-13-25)35-39(47(44,45)31-22-14-26(2)15-23-31)34(28-18-20-30(21-19-28)40(42)43)37(46-35)32-10-6-7-11-33(32)38(36(37)41)24-27-8-4-3-5-9-27/h3-23,34-35H,24H2,1-2H3/t34-,35-,37+/m0/s1.
What are the key properties of (2S,4S,5R)-1'-benzyl-2-(4-methylphenyl)-3-(4-methylphenyl)sulfonyl-4-(4-nitrophenyl)spiro[1,3-oxazolidine-5,3'-indole]-2'-one?
(2S,4S,5R)-1'-benzyl-2-(4-methylphenyl)-3-(4-methylphenyl)sulfonyl-4-(4-nitrophenyl)spiro[1,3-oxazolidine-5,3'-indole]-2'-one has a molecular weight of 645.74 g/mol, XLogP of 7.11, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4S,5R)-1'-benzyl-2-(4-methylphenyl)-3-(4-methylphenyl)sulfonyl-4-(4-nitrophenyl)spiro[1,3-oxazolidine-5,3'-indole]-2'-one is sourced from PubChem (CID 132536185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).