N-[4-[(E)-3-[(4S)-4-benzyl-2-oxo-1,3-oxazolidin-3-yl]-3-oxoprop-1-enyl]phenyl]-4-nitrobenzenesulfonamide

C25H21N3O7S — CID 10413897

IUPACN-[4-[(E)-3-[(4S)-4-benzyl-2-oxo-1,3-oxazolidin-3-yl]-3-oxoprop-1-enyl]phenyl]-4-nitrobenzenesulfonamide
SMILESO=C(/C=C/c1ccc(NS(=O)(=O)c2ccc([N+](=O)[O-])cc2)cc1)N1C(=O)OC[C@@H]1Cc1ccccc1
InChIInChI=1S/C25H21N3O7S/c29-24(27-22(17-35-25(27)30)16-19-4-2-1-3-5-19)15-8-18-6-9-20(10-7-18)26-36(33,34)23-13-11-21(12-14-23)28(31)32/h1-15,22,26H,16-17H2/b15-8+/t22-/m0/s1
InChIKeyGVOSSGUJXQARQJ-BODNZJIQSA-N
MW507.52 g/mol
LogP4.00
Rot. Bonds8

About N-[4-[(E)-3-[(4S)-4-benzyl-2-oxo-1,3-oxazolidin-3-yl]-3-oxoprop-1-enyl]phenyl]-4-nitrobenzenesulfonamide

N-[4-[(E)-3-[(4S)-4-benzyl-2-oxo-1,3-oxazolidin-3-yl]-3-oxoprop-1-enyl]phenyl]-4-nitrobenzenesulfonamide (PubChem CID 10413897) has the molecular formula C25H21N3O7S and a molecular weight of 507.52 g/mol. Its IUPAC name is N-[4-[(E)-3-[(4S)-4-benzyl-2-oxo-1,3-oxazolidin-3-yl]-3-oxoprop-1-enyl]phenyl]-4-nitrobenzenesulfonamide.

Molecular Properties

Compound NameN-[4-[(E)-3-[(4S)-4-benzyl-2-oxo-1,3-oxazolidin-3-yl]-3-oxoprop-1-enyl]phenyl]-4-nitrobenzenesulfonamide
PubChem CID10413897
Molecular FormulaC25H21N3O7S
Molecular Weight507.52 g/mol
Exact Mass507.11
IUPAC NameN-[4-[(E)-3-[(4S)-4-benzyl-2-oxo-1,3-oxazolidin-3-yl]-3-oxoprop-1-enyl]phenyl]-4-nitrobenzenesulfonamide
SMILESO=C(/C=C/c1ccc(NS(=O)(=O)c2ccc([N+](=O)[O-])cc2)cc1)N1C(=O)OC[C@@H]1Cc1ccccc1
InChIInChI=1S/C25H21N3O7S/c29-24(27-22(17-35-25(27)30)16-19-4-2-1-3-5-19)15-8-18-6-9-20(10-7-18)26-36(33,34)23-13-11-21(12-14-23)28(31)32/h1-15,22,26H,16-17H2/b15-8+/t22-/m0/s1
InChIKeyGVOSSGUJXQARQJ-BODNZJIQSA-N
XLogP4.00
TPSA135.92 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500507.52
LogP ≤ 54.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(4R)-4-benzyl-3-[2-(4-nitrophenyl)sulfonylacetyl]-1,3-oxazolidin-2-one
CID 138969299
(4S)-4-benzyl-3-[(E)-3-(4-nitrophenyl)prop-2-enoyl]-1,3-oxazolidin-2-one
CID 10338062
N-[4-[(E)-3-[(4S)-4-benzyl-2-oxo-1,3-oxazolidin-3-yl]-3-oxoprop-1-enyl]phenyl]benzenesulfonamide
CID 10434483
[4-[(4-Benzyl-2-oxo-1,3-oxazolidin-5-yl)oxysulfonyl]phenyl]-methoxy-oxoazanium
CID 57067258
(4R)-4-benzyl-3-[(E)-3-(4-nitrophenyl)prop-2-enoyl]-1,3-oxazolidin-2-one
CID 59735438
N-[4-[(Z)-[3-(1-cyclohexylethyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenyl]-4-nitrobenzenesulfonamide
CID 87274874
N-[4-[(E)-3-[(4S)-4-benzyl-2-oxo-1,3-oxazolidin-3-yl]-3-oxoprop-1-enyl]phenyl]-4-nitrosobenzenesulfonamide
CID 89269583
(4S)-4-benzyl-3-[3-(4-nitrophenyl)prop-2-enoyl]-1,3-oxazolidin-2-one
CID 90792721
N-[4-[3-[(4S)-4-benzyl-2-oxo-1,3-oxazolidin-3-yl]-3-oxoprop-1-enyl]phenyl]-4-nitrobenzenesulfonamide
CID 90797330
(4R)-4-benzyl-3-[3-(4-nitrophenyl)prop-2-enoyl]-1,3-oxazolidin-2-one
CID 90954923
N-[4-[3-[(4S)-4-benzyl-2-oxo-1,3-oxazolidin-3-yl]-3-oxoprop-1-enyl]phenyl]benzenesulfonamide
CID 91155016
N-[4-[(E)-3-oxo-3-(2-oxo-1,3-oxazolidin-3-yl)prop-1-enyl]phenyl]benzenesulfonamide;toluene
CID 142842362

Frequently Asked Questions

What is the IUPAC name of N-[4-[(E)-3-[(4S)-4-benzyl-2-oxo-1,3-oxazolidin-3-yl]-3-oxoprop-1-enyl]phenyl]-4-nitrobenzenesulfonamide?
The IUPAC name of N-[4-[(E)-3-[(4S)-4-benzyl-2-oxo-1,3-oxazolidin-3-yl]-3-oxoprop-1-enyl]phenyl]-4-nitrobenzenesulfonamide (CID 10413897) is N-[4-[(E)-3-[(4S)-4-benzyl-2-oxo-1,3-oxazolidin-3-yl]-3-oxoprop-1-enyl]phenyl]-4-nitrobenzenesulfonamide.
What is the SMILES notation for N-[4-[(E)-3-[(4S)-4-benzyl-2-oxo-1,3-oxazolidin-3-yl]-3-oxoprop-1-enyl]phenyl]-4-nitrobenzenesulfonamide?
The canonical SMILES for N-[4-[(E)-3-[(4S)-4-benzyl-2-oxo-1,3-oxazolidin-3-yl]-3-oxoprop-1-enyl]phenyl]-4-nitrobenzenesulfonamide is O=C(/C=C/c1ccc(NS(=O)(=O)c2ccc([N+](=O)[O-])cc2)cc1)N1C(=O)OC[C@@H]1Cc1ccccc1.
What is the InChIKey of N-[4-[(E)-3-[(4S)-4-benzyl-2-oxo-1,3-oxazolidin-3-yl]-3-oxoprop-1-enyl]phenyl]-4-nitrobenzenesulfonamide?
The InChIKey is GVOSSGUJXQARQJ-BODNZJIQSA-N. The full InChI is InChI=1S/C25H21N3O7S/c29-24(27-22(17-35-25(27)30)16-19-4-2-1-3-5-19)15-8-18-6-9-20(10-7-18)26-36(33,34)23-13-11-21(12-14-23)28(31)32/h1-15,22,26H,16-17H2/b15-8+/t22-/m0/s1.
What are the key properties of N-[4-[(E)-3-[(4S)-4-benzyl-2-oxo-1,3-oxazolidin-3-yl]-3-oxoprop-1-enyl]phenyl]-4-nitrobenzenesulfonamide?
N-[4-[(E)-3-[(4S)-4-benzyl-2-oxo-1,3-oxazolidin-3-yl]-3-oxoprop-1-enyl]phenyl]-4-nitrobenzenesulfonamide has a molecular weight of 507.52 g/mol, XLogP of 4.00, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[(E)-3-[(4S)-4-benzyl-2-oxo-1,3-oxazolidin-3-yl]-3-oxoprop-1-enyl]phenyl]-4-nitrobenzenesulfonamide is sourced from PubChem (CID 10413897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).