5-bromo-2-ethoxy-N-[[4-(furan-2-ylmethylsulfamoyl)phenyl]carbamothioyl]benzamide

C21H20BrN3O5S2 — CID 17171112

IUPAC5-bromo-2-ethoxy-N-[[4-(furan-2-ylmethylsulfamoyl)phenyl]carbamothioyl]benzamide
SMILESCCOc1ccc(Br)cc1C(=O)NC(=S)Nc1ccc(S(=O)(=O)NCc2ccco2)cc1
InChIInChI=1S/C21H20BrN3O5S2/c1-2-29-19-10-5-14(22)12-18(19)20(26)25-21(31)24-15-6-8-17(9-7-15)32(27,28)23-13-16-4-3-11-30-16/h3-12,23H,2,13H2,1H3,(H2,24,25,26,31)
InChIKeyUXORDPAZKROMRF-UHFFFAOYSA-N
MW538.45 g/mol
LogP4.05
Rot. Bonds8

About 5-bromo-2-ethoxy-N-[[4-(furan-2-ylmethylsulfamoyl)phenyl]carbamothioyl]benzamide

5-bromo-2-ethoxy-N-[[4-(furan-2-ylmethylsulfamoyl)phenyl]carbamothioyl]benzamide (PubChem CID 17171112) has the molecular formula C21H20BrN3O5S2 and a molecular weight of 538.45 g/mol. Its IUPAC name is 5-bromo-2-ethoxy-N-[[4-(furan-2-ylmethylsulfamoyl)phenyl]carbamothioyl]benzamide.

Molecular Properties

Compound Name5-bromo-2-ethoxy-N-[[4-(furan-2-ylmethylsulfamoyl)phenyl]carbamothioyl]benzamide
PubChem CID17171112
Molecular FormulaC21H20BrN3O5S2
Molecular Weight538.45 g/mol
Exact Mass537.00
IUPAC Name5-bromo-2-ethoxy-N-[[4-(furan-2-ylmethylsulfamoyl)phenyl]carbamothioyl]benzamide
SMILESCCOc1ccc(Br)cc1C(=O)NC(=S)Nc1ccc(S(=O)(=O)NCc2ccco2)cc1
InChIInChI=1S/C21H20BrN3O5S2/c1-2-29-19-10-5-14(22)12-18(19)20(26)25-21(31)24-15-6-8-17(9-7-15)32(27,28)23-13-16-4-3-11-30-16/h3-12,23H,2,13H2,1H3,(H2,24,25,26,31)
InChIKeyUXORDPAZKROMRF-UHFFFAOYSA-N
XLogP4.05
TPSA109.67 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500538.45
LogP ≤ 54.05
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

5-bromo-N-[[4-(furan-2-ylmethylsulfamoyl)phenyl]carbamothioyl]-2-(2-methylpropoxy)benzamide
CID 17171120
5-bromo-N-[4-(furan-2-ylmethylsulfamoyl)phenyl]-2-hexoxybenzamide
CID 17170978
5-bromo-2-ethoxy-N-[[4-(2-phenylethylsulfamoyl)phenyl]carbamothioyl]benzamide
CID 17353135
5-bromo-N-[[4-(butan-2-ylsulfamoyl)phenyl]carbamothioyl]-2-ethoxybenzamide
CID 17160368
N-[[4-(furan-2-ylmethylsulfamoyl)phenyl]carbamothioyl]-3,4,5-trimethoxybenzamide
CID 17171037
5-bromo-2-butoxy-N-[[4-[(4-ethoxyphenyl)sulfamoyl]phenyl]carbamothioyl]benzamide
CID 17350442
5-bromo-N-[[4-(dipropylsulfamoyl)phenyl]carbamothioyl]-2-ethoxybenzamide
CID 17353259
5-bromo-N-[[4-(furan-2-ylmethylcarbamoyl)phenyl]carbamothioyl]-2-(3-methylbutoxy)benzamide
CID 43887005
N-[[4-(acetylsulfamoyl)phenyl]carbamothioyl]-5-bromo-2-butoxybenzamide
CID 17350436
5-bromo-2-ethoxy-N-[[4-[ethyl(phenyl)sulfamoyl]phenyl]carbamothioyl]benzamide
CID 17353131
2-ethoxy-N-[2-[4-(furan-2-ylmethylsulfamoyl)anilino]-2-oxoethyl]benzamide
CID 2534066
N-[[4-[benzyl(methyl)sulfamoyl]phenyl]carbamothioyl]-5-bromo-2-ethoxybenzamide
CID 17353124

Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-ethoxy-N-[[4-(furan-2-ylmethylsulfamoyl)phenyl]carbamothioyl]benzamide?
The IUPAC name of 5-bromo-2-ethoxy-N-[[4-(furan-2-ylmethylsulfamoyl)phenyl]carbamothioyl]benzamide (CID 17171112) is 5-bromo-2-ethoxy-N-[[4-(furan-2-ylmethylsulfamoyl)phenyl]carbamothioyl]benzamide.
What is the SMILES notation for 5-bromo-2-ethoxy-N-[[4-(furan-2-ylmethylsulfamoyl)phenyl]carbamothioyl]benzamide?
The canonical SMILES for 5-bromo-2-ethoxy-N-[[4-(furan-2-ylmethylsulfamoyl)phenyl]carbamothioyl]benzamide is CCOc1ccc(Br)cc1C(=O)NC(=S)Nc1ccc(S(=O)(=O)NCc2ccco2)cc1.
What is the InChIKey of 5-bromo-2-ethoxy-N-[[4-(furan-2-ylmethylsulfamoyl)phenyl]carbamothioyl]benzamide?
The InChIKey is UXORDPAZKROMRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20BrN3O5S2/c1-2-29-19-10-5-14(22)12-18(19)20(26)25-21(31)24-15-6-8-17(9-7-15)32(27,28)23-13-16-4-3-11-30-16/h3-12,23H,2,13H2,1H3,(H2,24,25,26,31).
What are the key properties of 5-bromo-2-ethoxy-N-[[4-(furan-2-ylmethylsulfamoyl)phenyl]carbamothioyl]benzamide?
5-bromo-2-ethoxy-N-[[4-(furan-2-ylmethylsulfamoyl)phenyl]carbamothioyl]benzamide has a molecular weight of 538.45 g/mol, XLogP of 4.05, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-ethoxy-N-[[4-(furan-2-ylmethylsulfamoyl)phenyl]carbamothioyl]benzamide is sourced from PubChem (CID 17171112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).