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

C25H23N3O7S — CID 142842404

IUPAC4-nitro-N-[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)c2ccc([N+](=O)[O-])cc2)cc1)N1CCOC1=O
InChIInChI=1S/C18H15N3O7S.C7H8/c22-17(20-11-12-28-18(20)23)10-3-13-1-4-14(5-2-13)19-29(26,27)16-8-6-15(7-9-16)21(24)25;1-7-5-3-2-4-6-7/h1-10,19H,11-12H2;2-6H,1H3/b10-3+;
InChIKeyHRKCGBDUGWOIHV-ORVWSRSGSA-N
MW509.54 g/mol
LogP4.38
Rot. Bonds6

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

4-nitro-N-[4-[(E)-3-oxo-3-(2-oxo-1,3-oxazolidin-3-yl)prop-1-enyl]phenyl]benzenesulfonamide;toluene (PubChem CID 142842404) has the molecular formula C25H23N3O7S and a molecular weight of 509.54 g/mol. Its IUPAC name is 4-nitro-N-[4-[(E)-3-oxo-3-(2-oxo-1,3-oxazolidin-3-yl)prop-1-enyl]phenyl]benzenesulfonamide;toluene.

Molecular Properties

Compound Name4-nitro-N-[4-[(E)-3-oxo-3-(2-oxo-1,3-oxazolidin-3-yl)prop-1-enyl]phenyl]benzenesulfonamide;toluene
PubChem CID142842404
Molecular FormulaC25H23N3O7S
Molecular Weight509.54 g/mol
Exact Mass509.13
IUPAC Name4-nitro-N-[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)c2ccc([N+](=O)[O-])cc2)cc1)N1CCOC1=O
InChIInChI=1S/C18H15N3O7S.C7H8/c22-17(20-11-12-28-18(20)23)10-3-13-1-4-14(5-2-13)19-29(26,27)16-8-6-15(7-9-16)21(24)25;1-7-5-3-2-4-6-7/h1-10,19H,11-12H2;2-6H,1H3/b10-3+;
InChIKeyHRKCGBDUGWOIHV-ORVWSRSGSA-N
XLogP4.38
TPSA135.92 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500509.54
LogP ≤ 54.38
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

N-[4-[(Z)-[3-[(1-methylcyclohexyl)methyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenyl]-4-nitrobenzenesulfonamide
CID 45378799
3-methyl-N-[4-[(Z)-[3-[(1-methylcyclohexyl)methyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenyl]-4-nitrobenzenesulfonamide
CID 58223602
N-[(4-fluorophenyl)-(4-nitrophenyl)sulfonylimino-(2-oxo-1,3-oxazolidin-3-yl)-lambda6-sulfanylidene]-4-nitrobenzamide
CID 166475358
(E)-3-(4-nitrophenyl)-N-(4-pyrrolidin-1-ylsulfonylphenyl)prop-2-enamide
CID 1284883
(2E)-N-[4-(morpholin-4-ylsulfonyl)phenyl]-3-(4-nitrophenyl)prop-2-enamide
CID 1108163
3-(4-nitrophenyl)-N-(4-pyrrolidin-1-ylsulfonylphenyl)prop-2-enamide
CID 1284882
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
(E)-N-[4-(cyclohexylsulfamoyl)phenyl]-N-methyl-3-(4-nitrophenyl)prop-2-enamide
CID 22918872
N-[4-(cyclohexylsulfamoyl)phenyl]-N-methyl-3-(4-nitrophenyl)prop-2-enamide
CID 54338538
N-[4-[[3-[(1-methylcyclohexyl)methyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenyl]-4-nitrobenzenesulfonamide
CID 75113268
N-[4-[(Z)-[3-(1-cyclohexylethyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenyl]-4-nitrobenzenesulfonamide
CID 87274874

Frequently Asked Questions

What is the IUPAC name of 4-nitro-N-[4-[(E)-3-oxo-3-(2-oxo-1,3-oxazolidin-3-yl)prop-1-enyl]phenyl]benzenesulfonamide;toluene?
The IUPAC name of 4-nitro-N-[4-[(E)-3-oxo-3-(2-oxo-1,3-oxazolidin-3-yl)prop-1-enyl]phenyl]benzenesulfonamide;toluene (CID 142842404) is 4-nitro-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 4-nitro-N-[4-[(E)-3-oxo-3-(2-oxo-1,3-oxazolidin-3-yl)prop-1-enyl]phenyl]benzenesulfonamide;toluene?
The canonical SMILES for 4-nitro-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)c2ccc([N+](=O)[O-])cc2)cc1)N1CCOC1=O.
What is the InChIKey of 4-nitro-N-[4-[(E)-3-oxo-3-(2-oxo-1,3-oxazolidin-3-yl)prop-1-enyl]phenyl]benzenesulfonamide;toluene?
The InChIKey is HRKCGBDUGWOIHV-ORVWSRSGSA-N. The full InChI is InChI=1S/C18H15N3O7S.C7H8/c22-17(20-11-12-28-18(20)23)10-3-13-1-4-14(5-2-13)19-29(26,27)16-8-6-15(7-9-16)21(24)25;1-7-5-3-2-4-6-7/h1-10,19H,11-12H2;2-6H,1H3/b10-3+;.
What are the key properties of 4-nitro-N-[4-[(E)-3-oxo-3-(2-oxo-1,3-oxazolidin-3-yl)prop-1-enyl]phenyl]benzenesulfonamide;toluene?
4-nitro-N-[4-[(E)-3-oxo-3-(2-oxo-1,3-oxazolidin-3-yl)prop-1-enyl]phenyl]benzenesulfonamide;toluene has a molecular weight of 509.54 g/mol, XLogP of 4.38, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-nitro-N-[4-[(E)-3-oxo-3-(2-oxo-1,3-oxazolidin-3-yl)prop-1-enyl]phenyl]benzenesulfonamide;toluene is sourced from PubChem (CID 142842404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).