4-methyl-N-[2-methylidene-1-(4-nitrophenyl)-3-oxobutyl]benzenesulfonamide

C18H18N2O5S — CID 11132501

IUPAC4-methyl-N-[2-methylidene-1-(4-nitrophenyl)-3-oxobutyl]benzenesulfonamide
SMILESC=C(C(C)=O)C(NS(=O)(=O)c1ccc(C)cc1)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C18H18N2O5S/c1-12-4-10-17(11-5-12)26(24,25)19-18(13(2)14(3)21)15-6-8-16(9-7-15)20(22)23/h4-11,18-19H,2H2,1,3H3
InChIKeyCFMQXJDYSVMTPZ-UHFFFAOYSA-N
MW374.42 g/mol
LogP3.07
Rot. Bonds7

About 4-methyl-N-[2-methylidene-1-(4-nitrophenyl)-3-oxobutyl]benzenesulfonamide

4-methyl-N-[2-methylidene-1-(4-nitrophenyl)-3-oxobutyl]benzenesulfonamide (PubChem CID 11132501) has the molecular formula C18H18N2O5S and a molecular weight of 374.42 g/mol. Its IUPAC name is 4-methyl-N-[2-methylidene-1-(4-nitrophenyl)-3-oxobutyl]benzenesulfonamide.

Molecular Properties

Compound Name4-methyl-N-[2-methylidene-1-(4-nitrophenyl)-3-oxobutyl]benzenesulfonamide
PubChem CID11132501
Molecular FormulaC18H18N2O5S
Molecular Weight374.42 g/mol
Exact Mass374.09
IUPAC Name4-methyl-N-[2-methylidene-1-(4-nitrophenyl)-3-oxobutyl]benzenesulfonamide
SMILESC=C(C(C)=O)C(NS(=O)(=O)c1ccc(C)cc1)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C18H18N2O5S/c1-12-4-10-17(11-5-12)26(24,25)19-18(13(2)14(3)21)15-6-8-16(9-7-15)20(22)23/h4-11,18-19H,2H2,1,3H3
InChIKeyCFMQXJDYSVMTPZ-UHFFFAOYSA-N
XLogP3.07
TPSA106.38 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.42
LogP ≤ 53.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-methyl-N-[2-methylidene-1-(4-nitrophenyl)-3-oxobutyl]benzenesulfonamide?
The IUPAC name of 4-methyl-N-[2-methylidene-1-(4-nitrophenyl)-3-oxobutyl]benzenesulfonamide (CID 11132501) is 4-methyl-N-[2-methylidene-1-(4-nitrophenyl)-3-oxobutyl]benzenesulfonamide.
What is the SMILES notation for 4-methyl-N-[2-methylidene-1-(4-nitrophenyl)-3-oxobutyl]benzenesulfonamide?
The canonical SMILES for 4-methyl-N-[2-methylidene-1-(4-nitrophenyl)-3-oxobutyl]benzenesulfonamide is C=C(C(C)=O)C(NS(=O)(=O)c1ccc(C)cc1)c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of 4-methyl-N-[2-methylidene-1-(4-nitrophenyl)-3-oxobutyl]benzenesulfonamide?
The InChIKey is CFMQXJDYSVMTPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N2O5S/c1-12-4-10-17(11-5-12)26(24,25)19-18(13(2)14(3)21)15-6-8-16(9-7-15)20(22)23/h4-11,18-19H,2H2,1,3H3.
What are the key properties of 4-methyl-N-[2-methylidene-1-(4-nitrophenyl)-3-oxobutyl]benzenesulfonamide?
4-methyl-N-[2-methylidene-1-(4-nitrophenyl)-3-oxobutyl]benzenesulfonamide has a molecular weight of 374.42 g/mol, XLogP of 3.07, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-N-[2-methylidene-1-(4-nitrophenyl)-3-oxobutyl]benzenesulfonamide is sourced from PubChem (CID 11132501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).