3-[5-(4-bromophenyl)thiophen-2-yl]-N-(4-methoxy-3-sulfamoylphenyl)prop-2-enamide

C20H17BrN2O4S2 — CID 74625119

IUPAC3-[5-(4-bromophenyl)thiophen-2-yl]-N-(4-methoxy-3-sulfamoylphenyl)prop-2-enamide
SMILESCOc1ccc(NC(=O)C=Cc2ccc(-c3ccc(Br)cc3)s2)cc1S(N)(=O)=O
InChIInChI=1S/C20H17BrN2O4S2/c1-27-17-9-6-15(12-19(17)29(22,25)26)23-20(24)11-8-16-7-10-18(28-16)13-2-4-14(21)5-3-13/h2-12H,1H3,(H,23,24)(H2,22,25,26)
InChIKeyZEBSHLKJZKRNQD-UHFFFAOYSA-N
MW493.40 g/mol
LogP4.49
Rot. Bonds6

About 3-[5-(4-bromophenyl)thiophen-2-yl]-N-(4-methoxy-3-sulfamoylphenyl)prop-2-enamide

3-[5-(4-bromophenyl)thiophen-2-yl]-N-(4-methoxy-3-sulfamoylphenyl)prop-2-enamide (PubChem CID 74625119) has the molecular formula C20H17BrN2O4S2 and a molecular weight of 493.40 g/mol. Its IUPAC name is 3-[5-(4-bromophenyl)thiophen-2-yl]-N-(4-methoxy-3-sulfamoylphenyl)prop-2-enamide.

Molecular Properties

Compound Name3-[5-(4-bromophenyl)thiophen-2-yl]-N-(4-methoxy-3-sulfamoylphenyl)prop-2-enamide
PubChem CID74625119
Molecular FormulaC20H17BrN2O4S2
Molecular Weight493.40 g/mol
Exact Mass491.98
IUPAC Name3-[5-(4-bromophenyl)thiophen-2-yl]-N-(4-methoxy-3-sulfamoylphenyl)prop-2-enamide
SMILESCOc1ccc(NC(=O)C=Cc2ccc(-c3ccc(Br)cc3)s2)cc1S(N)(=O)=O
InChIInChI=1S/C20H17BrN2O4S2/c1-27-17-9-6-15(12-19(17)29(22,25)26)23-20(24)11-8-16-7-10-18(28-16)13-2-4-14(21)5-3-13/h2-12H,1H3,(H,23,24)(H2,22,25,26)
InChIKeyZEBSHLKJZKRNQD-UHFFFAOYSA-N
XLogP4.49
TPSA98.49 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.40
LogP ≤ 54.49
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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Related Compounds

(E)-N-(3-acetamido-4-methoxyphenyl)-3-(5-phenylthiophen-2-yl)prop-2-enamide
CID 33310642
(E)-3-(3-methoxyphenyl)-N-(4-methoxy-3-sulfamoylphenyl)prop-2-enamide
CID 24634483
(E)-3-(5-bromothiophen-2-yl)-N-(4-methoxy-3-morpholin-4-ylsulfonylphenyl)prop-2-enamide
CID 26174381
N-(4-methoxy-3-sulfamoylphenyl)-3-(4-propan-2-ylphenyl)prop-2-enamide
CID 78611118
(E)-3-(5-bromothiophen-2-yl)-N-(3-chloro-4-methoxyphenyl)prop-2-enamide
CID 26822894
(E)-N-(4-methoxyphenyl)-3-(5-phenylthiophen-2-yl)prop-2-enamide
CID 7667979
(E)-N-(4-methoxy-3-piperidin-1-ylsulfonylphenyl)-3-(5-methylthiophen-2-yl)prop-2-enamide
CID 9427956
5-(4-bromophenyl)-N-(4-methyl-3-sulfamoylphenyl)thiophene-2-carboxamide
CID 38736935
(E)-N-(3,5-dimethoxyphenyl)-3-(5-phenylthiophen-2-yl)prop-2-enamide
CID 7668716
(E)-3-(4-bromophenyl)-N-(3,4-dimethoxyphenyl)prop-2-enamide
CID 26364650
(2E,4E)-N-[3-[(4-bromophenyl)sulfamoyl]-4-methoxyphenyl]hexa-2,4-dienamide
CID 35745347
(E)-3-(2,3-dimethoxyphenyl)-N-(4-methyl-3-sulfamoylphenyl)prop-2-enamide
CID 9140940

Frequently Asked Questions

What is the IUPAC name of 3-[5-(4-bromophenyl)thiophen-2-yl]-N-(4-methoxy-3-sulfamoylphenyl)prop-2-enamide?
The IUPAC name of 3-[5-(4-bromophenyl)thiophen-2-yl]-N-(4-methoxy-3-sulfamoylphenyl)prop-2-enamide (CID 74625119) is 3-[5-(4-bromophenyl)thiophen-2-yl]-N-(4-methoxy-3-sulfamoylphenyl)prop-2-enamide.
What is the SMILES notation for 3-[5-(4-bromophenyl)thiophen-2-yl]-N-(4-methoxy-3-sulfamoylphenyl)prop-2-enamide?
The canonical SMILES for 3-[5-(4-bromophenyl)thiophen-2-yl]-N-(4-methoxy-3-sulfamoylphenyl)prop-2-enamide is COc1ccc(NC(=O)C=Cc2ccc(-c3ccc(Br)cc3)s2)cc1S(N)(=O)=O.
What is the InChIKey of 3-[5-(4-bromophenyl)thiophen-2-yl]-N-(4-methoxy-3-sulfamoylphenyl)prop-2-enamide?
The InChIKey is ZEBSHLKJZKRNQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17BrN2O4S2/c1-27-17-9-6-15(12-19(17)29(22,25)26)23-20(24)11-8-16-7-10-18(28-16)13-2-4-14(21)5-3-13/h2-12H,1H3,(H,23,24)(H2,22,25,26).
What are the key properties of 3-[5-(4-bromophenyl)thiophen-2-yl]-N-(4-methoxy-3-sulfamoylphenyl)prop-2-enamide?
3-[5-(4-bromophenyl)thiophen-2-yl]-N-(4-methoxy-3-sulfamoylphenyl)prop-2-enamide has a molecular weight of 493.40 g/mol, XLogP of 4.49, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-(4-bromophenyl)thiophen-2-yl]-N-(4-methoxy-3-sulfamoylphenyl)prop-2-enamide is sourced from PubChem (CID 74625119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).