4-methoxy-N-[4-(phenylcarbamothioylamino)phenyl]sulfonylbenzamide

C21H19N3O4S2 — CID 22921499

IUPAC4-methoxy-N-[4-(phenylcarbamothioylamino)phenyl]sulfonylbenzamide
SMILESCOc1ccc(C(=O)NS(=O)(=O)c2ccc(NC(=S)Nc3ccccc3)cc2)cc1
InChIInChI=1S/C21H19N3O4S2/c1-28-18-11-7-15(8-12-18)20(25)24-30(26,27)19-13-9-17(10-14-19)23-21(29)22-16-5-3-2-4-6-16/h2-14H,1H3,(H,24,25)(H2,22,23,29)
InChIKeyOUSBJIRKQCGXLJ-UHFFFAOYSA-N
MW441.53 g/mol
LogP3.62
Rot. Bonds6

About 4-methoxy-N-[4-(phenylcarbamothioylamino)phenyl]sulfonylbenzamide

4-methoxy-N-[4-(phenylcarbamothioylamino)phenyl]sulfonylbenzamide (PubChem CID 22921499) has the molecular formula C21H19N3O4S2 and a molecular weight of 441.53 g/mol. Its IUPAC name is 4-methoxy-N-[4-(phenylcarbamothioylamino)phenyl]sulfonylbenzamide.

Molecular Properties

Compound Name4-methoxy-N-[4-(phenylcarbamothioylamino)phenyl]sulfonylbenzamide
PubChem CID22921499
Molecular FormulaC21H19N3O4S2
Molecular Weight441.53 g/mol
Exact Mass441.08
IUPAC Name4-methoxy-N-[4-(phenylcarbamothioylamino)phenyl]sulfonylbenzamide
SMILESCOc1ccc(C(=O)NS(=O)(=O)c2ccc(NC(=S)Nc3ccccc3)cc2)cc1
InChIInChI=1S/C21H19N3O4S2/c1-28-18-11-7-15(8-12-18)20(25)24-30(26,27)19-13-9-17(10-14-19)23-21(29)22-16-5-3-2-4-6-16/h2-14H,1H3,(H,24,25)(H2,22,23,29)
InChIKeyOUSBJIRKQCGXLJ-UHFFFAOYSA-N
XLogP3.62
TPSA96.53 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.53
LogP ≤ 53.62
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-(4-aminophenyl)sulfonyl-4-methoxybenzamide
CID 90673049
4-methoxy-N-(phenylcarbamothioyl)benzenecarbothioamide
CID 12778974
1-(4-methoxyphenyl)-3-[4-[(2-methoxyphenyl)sulfamoyl]phenyl]thiourea
CID 19678993
1-[4-(dibenzylsulfamoyl)phenyl]-3-[(4-methoxybenzoyl)amino]thiourea
CID 23661275
N-[[4-[(4-methoxyphenyl)sulfamoyl]phenyl]carbamothioyl]-2,2-diphenylacetamide
CID 4631517
4-[4-(benzylsulfamoyl)phenyl]-N-(4-methoxyphenyl)benzamide
CID 46385858
4-(ethylsulfamoyl)-N-(4-methoxyphenyl)benzamide
CID 9411925
N-[4-[[(4-methoxyphenyl)carbamothioylamino]sulfamoyl]phenyl]acetamide
CID 2204943
N-(4-methoxyphenyl)-4-(propan-2-ylsulfamoyl)benzamide
CID 25400706
N-[4-[[(4-methoxybenzoyl)amino]sulfamoyl]phenyl]acetamide
CID 3390773
3-methyl-N-[4-[(4-methylphenyl)carbamothioylamino]phenyl]sulfonylbenzamide
CID 22921504
2-[4-[(4-methoxyphenyl)carbamothioylsulfamoyl]phenyl]ethylsulfamic acid
CID 174393157

Frequently Asked Questions

What is the IUPAC name of 4-methoxy-N-[4-(phenylcarbamothioylamino)phenyl]sulfonylbenzamide?
The IUPAC name of 4-methoxy-N-[4-(phenylcarbamothioylamino)phenyl]sulfonylbenzamide (CID 22921499) is 4-methoxy-N-[4-(phenylcarbamothioylamino)phenyl]sulfonylbenzamide.
What is the SMILES notation for 4-methoxy-N-[4-(phenylcarbamothioylamino)phenyl]sulfonylbenzamide?
The canonical SMILES for 4-methoxy-N-[4-(phenylcarbamothioylamino)phenyl]sulfonylbenzamide is COc1ccc(C(=O)NS(=O)(=O)c2ccc(NC(=S)Nc3ccccc3)cc2)cc1.
What is the InChIKey of 4-methoxy-N-[4-(phenylcarbamothioylamino)phenyl]sulfonylbenzamide?
The InChIKey is OUSBJIRKQCGXLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19N3O4S2/c1-28-18-11-7-15(8-12-18)20(25)24-30(26,27)19-13-9-17(10-14-19)23-21(29)22-16-5-3-2-4-6-16/h2-14H,1H3,(H,24,25)(H2,22,23,29).
What are the key properties of 4-methoxy-N-[4-(phenylcarbamothioylamino)phenyl]sulfonylbenzamide?
4-methoxy-N-[4-(phenylcarbamothioylamino)phenyl]sulfonylbenzamide has a molecular weight of 441.53 g/mol, XLogP of 3.62, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methoxy-N-[4-(phenylcarbamothioylamino)phenyl]sulfonylbenzamide is sourced from PubChem (CID 22921499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).