5-bromo-2-methoxy-N-[[4-[(4-methoxyphenyl)sulfamoyl]phenyl]carbamothioyl]benzamide

C22H20BrN3O5S2 — CID 17094436

IUPAC5-bromo-2-methoxy-N-[[4-[(4-methoxyphenyl)sulfamoyl]phenyl]carbamothioyl]benzamide
SMILESCOc1ccc(NS(=O)(=O)c2ccc(NC(=S)NC(=O)c3cc(Br)ccc3OC)cc2)cc1
InChIInChI=1S/C22H20BrN3O5S2/c1-30-17-8-4-16(5-9-17)26-33(28,29)18-10-6-15(7-11-18)24-22(32)25-21(27)19-13-14(23)3-12-20(19)31-2/h3-13,26H,1-2H3,(H2,24,25,27,32)
InChIKeySCJMKKIKNYTADA-UHFFFAOYSA-N
MW550.46 g/mol
LogP4.39
Rot. Bonds7

About 5-bromo-2-methoxy-N-[[4-[(4-methoxyphenyl)sulfamoyl]phenyl]carbamothioyl]benzamide

5-bromo-2-methoxy-N-[[4-[(4-methoxyphenyl)sulfamoyl]phenyl]carbamothioyl]benzamide (PubChem CID 17094436) has the molecular formula C22H20BrN3O5S2 and a molecular weight of 550.46 g/mol. Its IUPAC name is 5-bromo-2-methoxy-N-[[4-[(4-methoxyphenyl)sulfamoyl]phenyl]carbamothioyl]benzamide.

Molecular Properties

Compound Name5-bromo-2-methoxy-N-[[4-[(4-methoxyphenyl)sulfamoyl]phenyl]carbamothioyl]benzamide
PubChem CID17094436
Molecular FormulaC22H20BrN3O5S2
Molecular Weight550.46 g/mol
Exact Mass549.00
IUPAC Name5-bromo-2-methoxy-N-[[4-[(4-methoxyphenyl)sulfamoyl]phenyl]carbamothioyl]benzamide
SMILESCOc1ccc(NS(=O)(=O)c2ccc(NC(=S)NC(=O)c3cc(Br)ccc3OC)cc2)cc1
InChIInChI=1S/C22H20BrN3O5S2/c1-30-17-8-4-16(5-9-17)26-33(28,29)18-10-6-15(7-11-18)24-22(32)25-21(27)19-13-14(23)3-12-20(19)31-2/h3-13,26H,1-2H3,(H2,24,25,27,32)
InChIKeySCJMKKIKNYTADA-UHFFFAOYSA-N
XLogP4.39
TPSA105.76 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500550.46
LogP ≤ 54.39
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-2-(2-methoxyethoxy)-N-[[4-[(4-methoxyphenyl)sulfamoyl]phenyl]carbamothioyl]benzamide
CID 17357443
5-bromo-2-methoxy-N-[4-[(4-methoxyphenyl)sulfamoyl]phenyl]benzamide
CID 17094200
5-bromo-2-butoxy-N-[[4-[(4-ethoxyphenyl)sulfamoyl]phenyl]carbamothioyl]benzamide
CID 17350442
5-bromo-N-[[4-[(4-ethoxyphenyl)sulfamoyl]phenyl]carbamothioyl]-2-(2-methylpropoxy)benzamide
CID 17051179
5-bromo-2-ethoxy-N-[4-[(4-methoxyphenyl)sulfamoyl]phenyl]benzamide
CID 17352839
5-bromo-N-[[4-[(3,5-dimethylphenyl)sulfamoyl]phenyl]carbamothioyl]-2-(2-methoxyethoxy)benzamide
CID 17357546
5-bromo-N-[[4-[(3,4-dimethylphenyl)sulfamoyl]phenyl]carbamothioyl]-2-propoxybenzamide
CID 17351953
5-bromo-N-[4-[(3,4-dimethylphenyl)sulfamoyl]phenyl]-2-methoxybenzamide
CID 17094210
5-bromo-2-(3-methylbutoxy)-N-[[4-(phenylsulfamoyl)phenyl]carbamothioyl]benzamide
CID 17350957
5-bromo-N-[[4-(dipropylsulfamoyl)phenyl]carbamothioyl]-2-methoxybenzamide
CID 17094531
5-bromo-N-[[4-[(3,5-dimethylphenyl)sulfamoyl]phenyl]carbamothioyl]-2-methylbenzamide
CID 89089617
5-bromo-2-hexoxy-N-[4-[(4-methoxyphenyl)sulfamoyl]phenyl]benzamide
CID 17343317

Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-methoxy-N-[[4-[(4-methoxyphenyl)sulfamoyl]phenyl]carbamothioyl]benzamide?
The IUPAC name of 5-bromo-2-methoxy-N-[[4-[(4-methoxyphenyl)sulfamoyl]phenyl]carbamothioyl]benzamide (CID 17094436) is 5-bromo-2-methoxy-N-[[4-[(4-methoxyphenyl)sulfamoyl]phenyl]carbamothioyl]benzamide.
What is the SMILES notation for 5-bromo-2-methoxy-N-[[4-[(4-methoxyphenyl)sulfamoyl]phenyl]carbamothioyl]benzamide?
The canonical SMILES for 5-bromo-2-methoxy-N-[[4-[(4-methoxyphenyl)sulfamoyl]phenyl]carbamothioyl]benzamide is COc1ccc(NS(=O)(=O)c2ccc(NC(=S)NC(=O)c3cc(Br)ccc3OC)cc2)cc1.
What is the InChIKey of 5-bromo-2-methoxy-N-[[4-[(4-methoxyphenyl)sulfamoyl]phenyl]carbamothioyl]benzamide?
The InChIKey is SCJMKKIKNYTADA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20BrN3O5S2/c1-30-17-8-4-16(5-9-17)26-33(28,29)18-10-6-15(7-11-18)24-22(32)25-21(27)19-13-14(23)3-12-20(19)31-2/h3-13,26H,1-2H3,(H2,24,25,27,32).
What are the key properties of 5-bromo-2-methoxy-N-[[4-[(4-methoxyphenyl)sulfamoyl]phenyl]carbamothioyl]benzamide?
5-bromo-2-methoxy-N-[[4-[(4-methoxyphenyl)sulfamoyl]phenyl]carbamothioyl]benzamide has a molecular weight of 550.46 g/mol, XLogP of 4.39, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-methoxy-N-[[4-[(4-methoxyphenyl)sulfamoyl]phenyl]carbamothioyl]benzamide is sourced from PubChem (CID 17094436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).