N-[4-[(E)-3-oxo-3-(2-oxo-1,3-oxazolidin-3-yl)prop-1-enyl]phenyl]benzenesulfonamide;toluene

C25H24N2O5S — CID 142842362

IUPACN-[4-[(E)-3-oxo-3-(2-oxo-1,3-oxazolidin-3-yl)prop-1-enyl]phenyl]benzenesulfonamide;toluene
SMILESCc1ccccc1.O=C(/C=C/c1ccc(NS(=O)(=O)c2ccccc2)cc1)N1CCOC1=O
InChIInChI=1S/C18H16N2O5S.C7H8/c21-17(20-12-13-25-18(20)22)11-8-14-6-9-15(10-7-14)19-26(23,24)16-4-2-1-3-5-16;1-7-5-3-2-4-6-7/h1-11,19H,12-13H2;2-6H,1H3/b11-8+;
InChIKeyZYJREHSJYFXNMW-YGCVIUNWSA-N
MW464.54 g/mol
LogP4.47
Rot. Bonds5

About N-[4-[(E)-3-oxo-3-(2-oxo-1,3-oxazolidin-3-yl)prop-1-enyl]phenyl]benzenesulfonamide;toluene

N-[4-[(E)-3-oxo-3-(2-oxo-1,3-oxazolidin-3-yl)prop-1-enyl]phenyl]benzenesulfonamide;toluene (PubChem CID 142842362) has the molecular formula C25H24N2O5S and a molecular weight of 464.54 g/mol. Its IUPAC name is N-[4-[(E)-3-oxo-3-(2-oxo-1,3-oxazolidin-3-yl)prop-1-enyl]phenyl]benzenesulfonamide;toluene.

Molecular Properties

Compound NameN-[4-[(E)-3-oxo-3-(2-oxo-1,3-oxazolidin-3-yl)prop-1-enyl]phenyl]benzenesulfonamide;toluene
PubChem CID142842362
Molecular FormulaC25H24N2O5S
Molecular Weight464.54 g/mol
Exact Mass464.14
IUPAC NameN-[4-[(E)-3-oxo-3-(2-oxo-1,3-oxazolidin-3-yl)prop-1-enyl]phenyl]benzenesulfonamide;toluene
SMILESCc1ccccc1.O=C(/C=C/c1ccc(NS(=O)(=O)c2ccccc2)cc1)N1CCOC1=O
InChIInChI=1S/C18H16N2O5S.C7H8/c21-17(20-12-13-25-18(20)22)11-8-14-6-9-15(10-7-14)19-26(23,24)16-4-2-1-3-5-16;1-7-5-3-2-4-6-7/h1-11,19H,12-13H2;2-6H,1H3/b11-8+;
InChIKeyZYJREHSJYFXNMW-YGCVIUNWSA-N
XLogP4.47
TPSA92.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.54
LogP ≤ 54.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(E)-N-(4-methylphenyl)sulfonyl-3-(4-morpholin-4-ylphenyl)prop-2-enamide
CID 162399387
4-fluoro-N-[[3-(4-methylphenyl)-2-oxo-1,3-oxazolidin-5-yl]methyl]benzenesulfonamide
CID 16922407
N-benzyl-4-[(4-fluorophenyl)sulfonylamino]-N-(2-methoxyethyl)benzamide
CID 27826810
4-fluoro-2-methyl-N-[3-[(2-oxo-1,3-oxazolidin-3-yl)methyl]phenyl]benzenesulfonamide
CID 47063043
2,5-difluoro-N-[3-[(2-oxo-1,3-oxazolidin-3-yl)methyl]phenyl]benzenesulfonamide
CID 47063046
3,4-difluoro-N-[3-[(2-oxo-1,3-oxazolidin-3-yl)methyl]phenyl]benzenesulfonamide
CID 47063052
2-[4-[(4-fluorophenyl)sulfonylamino]phenyl]-N-(2-methoxyethyl)-N-(3-phenylpropyl)acetamide
CID 56172202
4-methyl-N-[(Z)-3-oxo-3-(2-oxo-1,3-oxazolidin-3-yl)-1-phenylprop-1-enyl]benzenesulfonamide
CID 11058138
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-((5S)-3-(4(1-p-Toluenesulfonyl-1,2,5,6-tetrahydropyrid-4-yl)phenyl)2-oxooxazolidin-5-ylmethyl)acetamide
CID 20598823
N-[3-[(2-oxo-1,3-oxazolidin-3-yl)methyl]phenyl]-4-propylbenzenesulfonamide
CID 47063048

Frequently Asked Questions

What is the IUPAC name of N-[4-[(E)-3-oxo-3-(2-oxo-1,3-oxazolidin-3-yl)prop-1-enyl]phenyl]benzenesulfonamide;toluene?
The IUPAC name of N-[4-[(E)-3-oxo-3-(2-oxo-1,3-oxazolidin-3-yl)prop-1-enyl]phenyl]benzenesulfonamide;toluene (CID 142842362) is N-[4-[(E)-3-oxo-3-(2-oxo-1,3-oxazolidin-3-yl)prop-1-enyl]phenyl]benzenesulfonamide;toluene.
What is the SMILES notation for N-[4-[(E)-3-oxo-3-(2-oxo-1,3-oxazolidin-3-yl)prop-1-enyl]phenyl]benzenesulfonamide;toluene?
The canonical SMILES for N-[4-[(E)-3-oxo-3-(2-oxo-1,3-oxazolidin-3-yl)prop-1-enyl]phenyl]benzenesulfonamide;toluene is Cc1ccccc1.O=C(/C=C/c1ccc(NS(=O)(=O)c2ccccc2)cc1)N1CCOC1=O.
What is the InChIKey of N-[4-[(E)-3-oxo-3-(2-oxo-1,3-oxazolidin-3-yl)prop-1-enyl]phenyl]benzenesulfonamide;toluene?
The InChIKey is ZYJREHSJYFXNMW-YGCVIUNWSA-N. The full InChI is InChI=1S/C18H16N2O5S.C7H8/c21-17(20-12-13-25-18(20)22)11-8-14-6-9-15(10-7-14)19-26(23,24)16-4-2-1-3-5-16;1-7-5-3-2-4-6-7/h1-11,19H,12-13H2;2-6H,1H3/b11-8+;.
What are the key properties of N-[4-[(E)-3-oxo-3-(2-oxo-1,3-oxazolidin-3-yl)prop-1-enyl]phenyl]benzenesulfonamide;toluene?
N-[4-[(E)-3-oxo-3-(2-oxo-1,3-oxazolidin-3-yl)prop-1-enyl]phenyl]benzenesulfonamide;toluene has a molecular weight of 464.54 g/mol, XLogP of 4.47, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[(E)-3-oxo-3-(2-oxo-1,3-oxazolidin-3-yl)prop-1-enyl]phenyl]benzenesulfonamide;toluene is sourced from PubChem (CID 142842362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).