N-[[5-[(3-bromo-4-ethoxyphenyl)sulfamoyl]-2-methoxyphenyl]carbamothioyl]furan-2-carboxamide

C21H20BrN3O6S2 — CID 4603438

IUPACN-[[5-[(3-bromo-4-ethoxyphenyl)sulfamoyl]-2-methoxyphenyl]carbamothioyl]furan-2-carboxamide
SMILESCCOc1ccc(NS(=O)(=O)c2ccc(OC)c(NC(=S)NC(=O)c3ccco3)c2)cc1Br
InChIInChI=1S/C21H20BrN3O6S2/c1-3-30-17-8-6-13(11-15(17)22)25-33(27,28)14-7-9-18(29-2)16(12-14)23-21(32)24-20(26)19-5-4-10-31-19/h4-12,25H,3H2,1-2H3,(H2,23,24,26,32)
InChIKeyQJZKKLCEVKUVOE-UHFFFAOYSA-N
MW554.44 g/mol
LogP4.38
Rot. Bonds8

About N-[[5-[(3-bromo-4-ethoxyphenyl)sulfamoyl]-2-methoxyphenyl]carbamothioyl]furan-2-carboxamide

N-[[5-[(3-bromo-4-ethoxyphenyl)sulfamoyl]-2-methoxyphenyl]carbamothioyl]furan-2-carboxamide (PubChem CID 4603438) has the molecular formula C21H20BrN3O6S2 and a molecular weight of 554.44 g/mol. Its IUPAC name is N-[[5-[(3-bromo-4-ethoxyphenyl)sulfamoyl]-2-methoxyphenyl]carbamothioyl]furan-2-carboxamide.

Molecular Properties

Compound NameN-[[5-[(3-bromo-4-ethoxyphenyl)sulfamoyl]-2-methoxyphenyl]carbamothioyl]furan-2-carboxamide
PubChem CID4603438
Molecular FormulaC21H20BrN3O6S2
Molecular Weight554.44 g/mol
Exact Mass553.00
IUPAC NameN-[[5-[(3-bromo-4-ethoxyphenyl)sulfamoyl]-2-methoxyphenyl]carbamothioyl]furan-2-carboxamide
SMILESCCOc1ccc(NS(=O)(=O)c2ccc(OC)c(NC(=S)NC(=O)c3ccco3)c2)cc1Br
InChIInChI=1S/C21H20BrN3O6S2/c1-3-30-17-8-6-13(11-15(17)22)25-33(27,28)14-7-9-18(29-2)16(12-14)23-21(32)24-20(26)19-5-4-10-31-19/h4-12,25H,3H2,1-2H3,(H2,23,24,26,32)
InChIKeyQJZKKLCEVKUVOE-UHFFFAOYSA-N
XLogP4.38
TPSA118.90 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500554.44
LogP ≤ 54.38
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

N-[3-[(3-bromo-4-ethoxybenzoyl)amino]-4-methoxyphenyl]furan-2-carboxamide
CID 2212927
N-[3-[(3-bromo-4-methoxybenzoyl)carbamothioylamino]-4-methoxyphenyl]furan-2-carboxamide
CID 3913489
N-[1-[5-[(4-bromophenyl)sulfamoyl]-2-methoxyanilino]-1-oxopropan-2-yl]furan-2-carboxamide
CID 5028088
N-[(2-ethoxyphenyl)carbamothioyl]furan-2-carboxamide
CID 1226907
N-[3-[(4-bromobenzoyl)carbamothioylamino]-4-methoxyphenyl]furan-2-carboxamide
CID 5091898
N-[4-[(3-bromo-4-ethoxybenzoyl)amino]-2-methoxyphenyl]furan-2-carboxamide
CID 1015959
N-[3-[(5-bromo-2-methoxybenzoyl)carbamothioylamino]-4-methoxyphenyl]furan-2-carboxamide
CID 4261831
N-[2-methoxy-4-[(4-methylphenyl)sulfonylamino]phenyl]furan-2-carboxamide
CID 169372341
N-[3-[(3-chloro-4-methoxybenzoyl)carbamothioylamino]-4-methoxyphenyl]furan-2-carboxamide
CID 3676209
methyl 4-[[2,5-diethoxy-4-(furan-2-carbonylamino)phenyl]sulfamoyl]benzoate
CID 1138763
N-[3-[(3-bromo-4-ethoxyphenyl)sulfamoyl]-4-methoxyphenyl]cyclohexanecarboxamide
CID 3546890
N-[3-[(3-butoxybenzoyl)carbamothioylamino]-4-methoxyphenyl]furan-2-carboxamide
CID 3934658

Frequently Asked Questions

What is the IUPAC name of N-[[5-[(3-bromo-4-ethoxyphenyl)sulfamoyl]-2-methoxyphenyl]carbamothioyl]furan-2-carboxamide?
The IUPAC name of N-[[5-[(3-bromo-4-ethoxyphenyl)sulfamoyl]-2-methoxyphenyl]carbamothioyl]furan-2-carboxamide (CID 4603438) is N-[[5-[(3-bromo-4-ethoxyphenyl)sulfamoyl]-2-methoxyphenyl]carbamothioyl]furan-2-carboxamide.
What is the SMILES notation for N-[[5-[(3-bromo-4-ethoxyphenyl)sulfamoyl]-2-methoxyphenyl]carbamothioyl]furan-2-carboxamide?
The canonical SMILES for N-[[5-[(3-bromo-4-ethoxyphenyl)sulfamoyl]-2-methoxyphenyl]carbamothioyl]furan-2-carboxamide is CCOc1ccc(NS(=O)(=O)c2ccc(OC)c(NC(=S)NC(=O)c3ccco3)c2)cc1Br.
What is the InChIKey of N-[[5-[(3-bromo-4-ethoxyphenyl)sulfamoyl]-2-methoxyphenyl]carbamothioyl]furan-2-carboxamide?
The InChIKey is QJZKKLCEVKUVOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20BrN3O6S2/c1-3-30-17-8-6-13(11-15(17)22)25-33(27,28)14-7-9-18(29-2)16(12-14)23-21(32)24-20(26)19-5-4-10-31-19/h4-12,25H,3H2,1-2H3,(H2,23,24,26,32).
What are the key properties of N-[[5-[(3-bromo-4-ethoxyphenyl)sulfamoyl]-2-methoxyphenyl]carbamothioyl]furan-2-carboxamide?
N-[[5-[(3-bromo-4-ethoxyphenyl)sulfamoyl]-2-methoxyphenyl]carbamothioyl]furan-2-carboxamide has a molecular weight of 554.44 g/mol, XLogP of 4.38, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[5-[(3-bromo-4-ethoxyphenyl)sulfamoyl]-2-methoxyphenyl]carbamothioyl]furan-2-carboxamide is sourced from PubChem (CID 4603438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).