N-[4-[(E)-(5-methyl-2-oxooxolan-3-ylidene)methyl]phenyl]-4-nitrobenzenesulfonamide

C18H16N2O6S — CID 6080183

IUPACN-[4-[(E)-(5-methyl-2-oxooxolan-3-ylidene)methyl]phenyl]-4-nitrobenzenesulfonamide
SMILESCC1C/C(=C\c2ccc(NS(=O)(=O)c3ccc([N+](=O)[O-])cc3)cc2)C(=O)O1
InChIInChI=1S/C18H16N2O6S/c1-12-10-14(18(21)26-12)11-13-2-4-15(5-3-13)19-27(24,25)17-8-6-16(7-9-17)20(22)23/h2-9,11-12,19H,10H2,1H3/b14-11+
InChIKeyFSCAXLASLAEDRI-SDNWHVSQSA-N
MW388.40 g/mol
LogP3.11
Rot. Bonds5

About N-[4-[(E)-(5-methyl-2-oxooxolan-3-ylidene)methyl]phenyl]-4-nitrobenzenesulfonamide

N-[4-[(E)-(5-methyl-2-oxooxolan-3-ylidene)methyl]phenyl]-4-nitrobenzenesulfonamide (PubChem CID 6080183) has the molecular formula C18H16N2O6S and a molecular weight of 388.40 g/mol. Its IUPAC name is N-[4-[(E)-(5-methyl-2-oxooxolan-3-ylidene)methyl]phenyl]-4-nitrobenzenesulfonamide.

Molecular Properties

Compound NameN-[4-[(E)-(5-methyl-2-oxooxolan-3-ylidene)methyl]phenyl]-4-nitrobenzenesulfonamide
PubChem CID6080183
Molecular FormulaC18H16N2O6S
Molecular Weight388.40 g/mol
Exact Mass388.07
IUPAC NameN-[4-[(E)-(5-methyl-2-oxooxolan-3-ylidene)methyl]phenyl]-4-nitrobenzenesulfonamide
SMILESCC1C/C(=C\c2ccc(NS(=O)(=O)c3ccc([N+](=O)[O-])cc3)cc2)C(=O)O1
InChIInChI=1S/C18H16N2O6S/c1-12-10-14(18(21)26-12)11-13-2-4-15(5-3-13)19-27(24,25)17-8-6-16(7-9-17)20(22)23/h2-9,11-12,19H,10H2,1H3/b14-11+
InChIKeyFSCAXLASLAEDRI-SDNWHVSQSA-N
XLogP3.11
TPSA115.61 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.40
LogP ≤ 53.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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 N-[4-[(E)-(5-methyl-2-oxooxolan-3-ylidene)methyl]phenyl]-4-nitrobenzenesulfonamide?
The IUPAC name of N-[4-[(E)-(5-methyl-2-oxooxolan-3-ylidene)methyl]phenyl]-4-nitrobenzenesulfonamide (CID 6080183) is N-[4-[(E)-(5-methyl-2-oxooxolan-3-ylidene)methyl]phenyl]-4-nitrobenzenesulfonamide.
What is the SMILES notation for N-[4-[(E)-(5-methyl-2-oxooxolan-3-ylidene)methyl]phenyl]-4-nitrobenzenesulfonamide?
The canonical SMILES for N-[4-[(E)-(5-methyl-2-oxooxolan-3-ylidene)methyl]phenyl]-4-nitrobenzenesulfonamide is CC1C/C(=C\c2ccc(NS(=O)(=O)c3ccc([N+](=O)[O-])cc3)cc2)C(=O)O1.
What is the InChIKey of N-[4-[(E)-(5-methyl-2-oxooxolan-3-ylidene)methyl]phenyl]-4-nitrobenzenesulfonamide?
The InChIKey is FSCAXLASLAEDRI-SDNWHVSQSA-N. The full InChI is InChI=1S/C18H16N2O6S/c1-12-10-14(18(21)26-12)11-13-2-4-15(5-3-13)19-27(24,25)17-8-6-16(7-9-17)20(22)23/h2-9,11-12,19H,10H2,1H3/b14-11+.
What are the key properties of N-[4-[(E)-(5-methyl-2-oxooxolan-3-ylidene)methyl]phenyl]-4-nitrobenzenesulfonamide?
N-[4-[(E)-(5-methyl-2-oxooxolan-3-ylidene)methyl]phenyl]-4-nitrobenzenesulfonamide has a molecular weight of 388.40 g/mol, XLogP of 3.11, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[(E)-(5-methyl-2-oxooxolan-3-ylidene)methyl]phenyl]-4-nitrobenzenesulfonamide is sourced from PubChem (CID 6080183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).