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

C25H21N3O6S — CID 89269583

IUPACN-[4-[(E)-3-[(4S)-4-benzyl-2-oxo-1,3-oxazolidin-3-yl]-3-oxoprop-1-enyl]phenyl]-4-nitrosobenzenesulfonamide
SMILESO=Nc1ccc(S(=O)(=O)Nc2ccc(/C=C/C(=O)N3C(=O)OC[C@@H]3Cc3ccccc3)cc2)cc1
InChIInChI=1S/C25H21N3O6S/c29-24(28-22(17-34-25(28)30)16-19-4-2-1-3-5-19)15-8-18-6-9-21(10-7-18)27-35(32,33)23-13-11-20(26-31)12-14-23/h1-15,22,27H,16-17H2/b15-8+/t22-/m0/s1
InChIKeyQONRJHQTNDICGS-BODNZJIQSA-N
MW491.53 g/mol
LogP4.49
Rot. Bonds8

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

N-[4-[(E)-3-[(4S)-4-benzyl-2-oxo-1,3-oxazolidin-3-yl]-3-oxoprop-1-enyl]phenyl]-4-nitrosobenzenesulfonamide (PubChem CID 89269583) has the molecular formula C25H21N3O6S and a molecular weight of 491.53 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-nitrosobenzenesulfonamide.

Molecular Properties

Compound NameN-[4-[(E)-3-[(4S)-4-benzyl-2-oxo-1,3-oxazolidin-3-yl]-3-oxoprop-1-enyl]phenyl]-4-nitrosobenzenesulfonamide
PubChem CID89269583
Molecular FormulaC25H21N3O6S
Molecular Weight491.53 g/mol
Exact Mass491.12
IUPAC NameN-[4-[(E)-3-[(4S)-4-benzyl-2-oxo-1,3-oxazolidin-3-yl]-3-oxoprop-1-enyl]phenyl]-4-nitrosobenzenesulfonamide
SMILESO=Nc1ccc(S(=O)(=O)Nc2ccc(/C=C/C(=O)N3C(=O)OC[C@@H]3Cc3ccccc3)cc2)cc1
InChIInChI=1S/C25H21N3O6S/c29-24(28-22(17-34-25(28)30)16-19-4-2-1-3-5-19)15-8-18-6-9-21(10-7-18)27-35(32,33)23-13-11-20(26-31)12-14-23/h1-15,22,27H,16-17H2/b15-8+/t22-/m0/s1
InChIKeyQONRJHQTNDICGS-BODNZJIQSA-N
XLogP4.49
TPSA122.21 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.53
LogP ≤ 54.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(4R)-4-benzyl-3-[2-(4-nitrophenyl)sulfonylacetyl]-1,3-oxazolidin-2-one
CID 138969299
N-[4-[(E)-3-[(4S)-4-benzyl-2-oxo-1,3-oxazolidin-3-yl]-3-oxoprop-1-enyl]phenyl]-4-nitrobenzenesulfonamide
CID 10413897
N-[4-[(E)-3-[(4S)-4-benzyl-2-oxo-1,3-oxazolidin-3-yl]-3-oxoprop-1-enyl]phenyl]benzenesulfonamide
CID 10434483
N-[4-[(Z)-[3-(1-cyclohexylethyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenyl]-4-nitrobenzenesulfonamide
CID 87274874
N-[4-[3-[(4S)-4-benzyl-2-oxo-1,3-oxazolidin-3-yl]-3-oxoprop-1-enyl]phenyl]-4-nitrobenzenesulfonamide
CID 90797330
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
4-nitro-N-[4-[(E)-3-oxo-3-(2-oxo-1,3-oxazolidin-3-yl)prop-1-enyl]phenyl]benzenesulfonamide;toluene
CID 142842404
N-[4-[[3-(1-cyclohexylethyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenyl]-4-nitrobenzenesulfonamide
CID 173046061
N-[[(4S,5R)-4-benzyl-2-oxo-1,3-oxazolidin-5-yl]methyl]-N-(2-methylpropyl)-4-nitrobenzenesulfonamide
CID 101340172
N-[4-[(E)-3-oxo-3-(2-oxo-1,3-oxazolidin-3-yl)prop-1-enyl]phenyl]benzenesulfonamide
CID 142842363
4-nitro-N-[4-[(E)-3-oxo-3-(2-oxo-1,3-oxazolidin-3-yl)prop-1-enyl]phenyl]benzenesulfonamide
CID 142842405

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-nitrosobenzenesulfonamide?
The IUPAC name of N-[4-[(E)-3-[(4S)-4-benzyl-2-oxo-1,3-oxazolidin-3-yl]-3-oxoprop-1-enyl]phenyl]-4-nitrosobenzenesulfonamide (CID 89269583) is N-[4-[(E)-3-[(4S)-4-benzyl-2-oxo-1,3-oxazolidin-3-yl]-3-oxoprop-1-enyl]phenyl]-4-nitrosobenzenesulfonamide.
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-nitrosobenzenesulfonamide?
The canonical SMILES for N-[4-[(E)-3-[(4S)-4-benzyl-2-oxo-1,3-oxazolidin-3-yl]-3-oxoprop-1-enyl]phenyl]-4-nitrosobenzenesulfonamide is O=Nc1ccc(S(=O)(=O)Nc2ccc(/C=C/C(=O)N3C(=O)OC[C@@H]3Cc3ccccc3)cc2)cc1.
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-nitrosobenzenesulfonamide?
The InChIKey is QONRJHQTNDICGS-BODNZJIQSA-N. The full InChI is InChI=1S/C25H21N3O6S/c29-24(28-22(17-34-25(28)30)16-19-4-2-1-3-5-19)15-8-18-6-9-21(10-7-18)27-35(32,33)23-13-11-20(26-31)12-14-23/h1-15,22,27H,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-nitrosobenzenesulfonamide?
N-[4-[(E)-3-[(4S)-4-benzyl-2-oxo-1,3-oxazolidin-3-yl]-3-oxoprop-1-enyl]phenyl]-4-nitrosobenzenesulfonamide has a molecular weight of 491.53 g/mol, XLogP of 4.49, 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-nitrosobenzenesulfonamide is sourced from PubChem (CID 89269583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).