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

C18H15N3O7S — CID 142842405

IUPAC4-nitro-N-[4-[(E)-3-oxo-3-(2-oxo-1,3-oxazolidin-3-yl)prop-1-enyl]phenyl]benzenesulfonamide
SMILESO=C(/C=C/c1ccc(NS(=O)(=O)c2ccc([N+](=O)[O-])cc2)cc1)N1CCOC1=O
InChIInChI=1S/C18H15N3O7S/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/h1-10,19H,11-12H2/b10-3+
InChIKeyMMKRBNQQMLGRRZ-XCVCLJGOSA-N
MW417.40 g/mol
LogP2.39
Rot. Bonds6

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

4-nitro-N-[4-[(E)-3-oxo-3-(2-oxo-1,3-oxazolidin-3-yl)prop-1-enyl]phenyl]benzenesulfonamide (PubChem CID 142842405) has the molecular formula C18H15N3O7S and a molecular weight of 417.40 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.

Molecular Properties

Compound Name4-nitro-N-[4-[(E)-3-oxo-3-(2-oxo-1,3-oxazolidin-3-yl)prop-1-enyl]phenyl]benzenesulfonamide
PubChem CID142842405
Molecular FormulaC18H15N3O7S
Molecular Weight417.40 g/mol
Exact Mass417.06
IUPAC Name4-nitro-N-[4-[(E)-3-oxo-3-(2-oxo-1,3-oxazolidin-3-yl)prop-1-enyl]phenyl]benzenesulfonamide
SMILESO=C(/C=C/c1ccc(NS(=O)(=O)c2ccc([N+](=O)[O-])cc2)cc1)N1CCOC1=O
InChIInChI=1S/C18H15N3O7S/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/h1-10,19H,11-12H2/b10-3+
InChIKeyMMKRBNQQMLGRRZ-XCVCLJGOSA-N
XLogP2.39
TPSA135.92 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.40
LogP ≤ 52.39
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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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?
The IUPAC name of 4-nitro-N-[4-[(E)-3-oxo-3-(2-oxo-1,3-oxazolidin-3-yl)prop-1-enyl]phenyl]benzenesulfonamide (CID 142842405) is 4-nitro-N-[4-[(E)-3-oxo-3-(2-oxo-1,3-oxazolidin-3-yl)prop-1-enyl]phenyl]benzenesulfonamide.
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?
The canonical SMILES for 4-nitro-N-[4-[(E)-3-oxo-3-(2-oxo-1,3-oxazolidin-3-yl)prop-1-enyl]phenyl]benzenesulfonamide is 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?
The InChIKey is MMKRBNQQMLGRRZ-XCVCLJGOSA-N. The full InChI is InChI=1S/C18H15N3O7S/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/h1-10,19H,11-12H2/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?
4-nitro-N-[4-[(E)-3-oxo-3-(2-oxo-1,3-oxazolidin-3-yl)prop-1-enyl]phenyl]benzenesulfonamide has a molecular weight of 417.40 g/mol, XLogP of 2.39, 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 is sourced from PubChem (CID 142842405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).