1-(4-methoxyphenyl)-N-(oxomethylidene)but-1-ene-2-sulfonamide

C12H13NO4S — CID 54243800

IUPAC1-(4-methoxyphenyl)-N-(oxomethylidene)but-1-ene-2-sulfonamide
SMILESCCC(=Cc1ccc(OC)cc1)S(=O)(=O)N=C=O
InChIInChI=1S/C12H13NO4S/c1-3-12(18(15,16)13-9-14)8-10-4-6-11(17-2)7-5-10/h4-8H,3H2,1-2H3
InChIKeyQRVMNUGRJJBADJ-UHFFFAOYSA-N
MW267.31 g/mol
LogP2.11
Rot. Bonds5

About 1-(4-methoxyphenyl)-N-(oxomethylidene)but-1-ene-2-sulfonamide

1-(4-methoxyphenyl)-N-(oxomethylidene)but-1-ene-2-sulfonamide (PubChem CID 54243800) has the molecular formula C12H13NO4S and a molecular weight of 267.31 g/mol. Its IUPAC name is 1-(4-methoxyphenyl)-N-(oxomethylidene)but-1-ene-2-sulfonamide.

Molecular Properties

Compound Name1-(4-methoxyphenyl)-N-(oxomethylidene)but-1-ene-2-sulfonamide
PubChem CID54243800
Molecular FormulaC12H13NO4S
Molecular Weight267.31 g/mol
Exact Mass267.06
IUPAC Name1-(4-methoxyphenyl)-N-(oxomethylidene)but-1-ene-2-sulfonamide
SMILESCCC(=Cc1ccc(OC)cc1)S(=O)(=O)N=C=O
InChIInChI=1S/C12H13NO4S/c1-3-12(18(15,16)13-9-14)8-10-4-6-11(17-2)7-5-10/h4-8H,3H2,1-2H3
InChIKeyQRVMNUGRJJBADJ-UHFFFAOYSA-N
XLogP2.11
TPSA72.80 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.31
LogP ≤ 52.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isocyanate', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(4-methoxyphenyl)-N-(oxomethylidene)but-1-ene-2-sulfonamide?
The IUPAC name of 1-(4-methoxyphenyl)-N-(oxomethylidene)but-1-ene-2-sulfonamide (CID 54243800) is 1-(4-methoxyphenyl)-N-(oxomethylidene)but-1-ene-2-sulfonamide.
What is the SMILES notation for 1-(4-methoxyphenyl)-N-(oxomethylidene)but-1-ene-2-sulfonamide?
The canonical SMILES for 1-(4-methoxyphenyl)-N-(oxomethylidene)but-1-ene-2-sulfonamide is CCC(=Cc1ccc(OC)cc1)S(=O)(=O)N=C=O.
What is the InChIKey of 1-(4-methoxyphenyl)-N-(oxomethylidene)but-1-ene-2-sulfonamide?
The InChIKey is QRVMNUGRJJBADJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13NO4S/c1-3-12(18(15,16)13-9-14)8-10-4-6-11(17-2)7-5-10/h4-8H,3H2,1-2H3.
What are the key properties of 1-(4-methoxyphenyl)-N-(oxomethylidene)but-1-ene-2-sulfonamide?
1-(4-methoxyphenyl)-N-(oxomethylidene)but-1-ene-2-sulfonamide has a molecular weight of 267.31 g/mol, XLogP of 2.11, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-methoxyphenyl)-N-(oxomethylidene)but-1-ene-2-sulfonamide is sourced from PubChem (CID 54243800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).