4-[[(E)-3-(4-methoxyphenyl)-3-oxoprop-1-enyl]amino]benzenesulfonamide

C16H16N2O4S — CID 2248175

IUPAC4-[[(E)-3-(4-methoxyphenyl)-3-oxoprop-1-enyl]amino]benzenesulfonamide
SMILESCOc1ccc(C(=O)/C=C/Nc2ccc(S(N)(=O)=O)cc2)cc1
InChIInChI=1S/C16H16N2O4S/c1-22-14-6-2-12(3-7-14)16(19)10-11-18-13-4-8-15(9-5-13)23(17,20)21/h2-11,18H,1H3,(H2,17,20,21)/b11-10+
InChIKeyAYBJEFYSKMWAOC-ZHACJKMWSA-N
MW332.38 g/mol
LogP2.15
Rot. Bonds6

About 4-[[(E)-3-(4-methoxyphenyl)-3-oxoprop-1-enyl]amino]benzenesulfonamide

4-[[(E)-3-(4-methoxyphenyl)-3-oxoprop-1-enyl]amino]benzenesulfonamide (PubChem CID 2248175) has the molecular formula C16H16N2O4S and a molecular weight of 332.38 g/mol. Its IUPAC name is 4-[[(E)-3-(4-methoxyphenyl)-3-oxoprop-1-enyl]amino]benzenesulfonamide.

Molecular Properties

Compound Name4-[[(E)-3-(4-methoxyphenyl)-3-oxoprop-1-enyl]amino]benzenesulfonamide
PubChem CID2248175
Molecular FormulaC16H16N2O4S
Molecular Weight332.38 g/mol
Exact Mass332.08
IUPAC Name4-[[(E)-3-(4-methoxyphenyl)-3-oxoprop-1-enyl]amino]benzenesulfonamide
SMILESCOc1ccc(C(=O)/C=C/Nc2ccc(S(N)(=O)=O)cc2)cc1
InChIInChI=1S/C16H16N2O4S/c1-22-14-6-2-12(3-7-14)16(19)10-11-18-13-4-8-15(9-5-13)23(17,20)21/h2-11,18H,1H3,(H2,17,20,21)/b11-10+
InChIKeyAYBJEFYSKMWAOC-ZHACJKMWSA-N
XLogP2.15
TPSA98.49 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.38
LogP ≤ 52.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[[(E)-3-(4-methoxyphenyl)-3-oxoprop-1-enyl]amino]benzenesulfonamide?
The IUPAC name of 4-[[(E)-3-(4-methoxyphenyl)-3-oxoprop-1-enyl]amino]benzenesulfonamide (CID 2248175) is 4-[[(E)-3-(4-methoxyphenyl)-3-oxoprop-1-enyl]amino]benzenesulfonamide.
What is the SMILES notation for 4-[[(E)-3-(4-methoxyphenyl)-3-oxoprop-1-enyl]amino]benzenesulfonamide?
The canonical SMILES for 4-[[(E)-3-(4-methoxyphenyl)-3-oxoprop-1-enyl]amino]benzenesulfonamide is COc1ccc(C(=O)/C=C/Nc2ccc(S(N)(=O)=O)cc2)cc1.
What is the InChIKey of 4-[[(E)-3-(4-methoxyphenyl)-3-oxoprop-1-enyl]amino]benzenesulfonamide?
The InChIKey is AYBJEFYSKMWAOC-ZHACJKMWSA-N. The full InChI is InChI=1S/C16H16N2O4S/c1-22-14-6-2-12(3-7-14)16(19)10-11-18-13-4-8-15(9-5-13)23(17,20)21/h2-11,18H,1H3,(H2,17,20,21)/b11-10+.
What are the key properties of 4-[[(E)-3-(4-methoxyphenyl)-3-oxoprop-1-enyl]amino]benzenesulfonamide?
4-[[(E)-3-(4-methoxyphenyl)-3-oxoprop-1-enyl]amino]benzenesulfonamide has a molecular weight of 332.38 g/mol, XLogP of 2.15, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(E)-3-(4-methoxyphenyl)-3-oxoprop-1-enyl]amino]benzenesulfonamide is sourced from PubChem (CID 2248175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).