N-[[4-[(4-methoxyphenyl)sulfamoyl]phenyl]carbamothioyl]-2,2-diphenylacetamide

C28H25N3O4S2 — CID 4631517

IUPACN-[[4-[(4-methoxyphenyl)sulfamoyl]phenyl]carbamothioyl]-2,2-diphenylacetamide
SMILESCOc1ccc(NS(=O)(=O)c2ccc(NC(=S)NC(=O)C(c3ccccc3)c3ccccc3)cc2)cc1
InChIInChI=1S/C28H25N3O4S2/c1-35-24-16-12-23(13-17-24)31-37(33,34)25-18-14-22(15-19-25)29-28(36)30-27(32)26(20-8-4-2-5-9-20)21-10-6-3-7-11-21/h2-19,26,31H,1H3,(H2,29,30,32,36)
InChIKeyOALHQIKLMVLOGX-UHFFFAOYSA-N
MW531.66 g/mol
LogP5.14
Rot. Bonds8

About N-[[4-[(4-methoxyphenyl)sulfamoyl]phenyl]carbamothioyl]-2,2-diphenylacetamide

N-[[4-[(4-methoxyphenyl)sulfamoyl]phenyl]carbamothioyl]-2,2-diphenylacetamide (PubChem CID 4631517) has the molecular formula C28H25N3O4S2 and a molecular weight of 531.66 g/mol. Its IUPAC name is N-[[4-[(4-methoxyphenyl)sulfamoyl]phenyl]carbamothioyl]-2,2-diphenylacetamide.

Molecular Properties

Compound NameN-[[4-[(4-methoxyphenyl)sulfamoyl]phenyl]carbamothioyl]-2,2-diphenylacetamide
PubChem CID4631517
Molecular FormulaC28H25N3O4S2
Molecular Weight531.66 g/mol
Exact Mass531.13
IUPAC NameN-[[4-[(4-methoxyphenyl)sulfamoyl]phenyl]carbamothioyl]-2,2-diphenylacetamide
SMILESCOc1ccc(NS(=O)(=O)c2ccc(NC(=S)NC(=O)C(c3ccccc3)c3ccccc3)cc2)cc1
InChIInChI=1S/C28H25N3O4S2/c1-35-24-16-12-23(13-17-24)31-37(33,34)25-18-14-22(15-19-25)29-28(36)30-27(32)26(20-8-4-2-5-9-20)21-10-6-3-7-11-21/h2-19,26,31H,1H3,(H2,29,30,32,36)
InChIKeyOALHQIKLMVLOGX-UHFFFAOYSA-N
XLogP5.14
TPSA96.53 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500531.66
LogP ≤ 55.14
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-[(3,5-dimethylphenyl)sulfamoyl]phenyl]carbamothioyl]-2,2-diphenylacetamide
CID 4631515
2,2-diphenyl-N-[(4-sulfamoylphenyl)carbamothioyl]acetamide
CID 1300022
N-[4-[(4-methoxyphenyl)sulfamoyl]phenyl]-2-phenoxypropanamide
CID 4939891
(2R)-2-(4-methoxyphenoxy)-N-[4-(phenylsulfamoyl)phenyl]propanamide
CID 41479035
N-[4-[(4-methoxyphenyl)sulfonylamino]phenyl]-2-methylpropanamide
CID 26965582
4-methoxy-N-phenylbenzenesulfonamide
CID 835273
methyl 4-[(2,2-diphenylacetyl)carbamothioylamino]benzoate
CID 1048113
N-[[4-(2-methylpropoxy)phenyl]carbamothioyl]-2,2-diphenylacetamide
CID 4940733
N-[(4-hydroxyphenyl)carbamothioyl]-2,2-diphenylacetamide
CID 4630986
2-(benzenesulfonamido)-N-[4-[(4-methoxyphenyl)sulfamoyl]phenyl]benzamide
CID 126414109
(2R)-2-chloro-N-[4-[(4-methoxyphenyl)sulfamoyl]phenyl]propanamide
CID 1000043
1-(4-methoxyphenyl)-3-[4-[(2-methoxyphenyl)sulfamoyl]phenyl]thiourea
CID 19678993

Frequently Asked Questions

What is the IUPAC name of N-[[4-[(4-methoxyphenyl)sulfamoyl]phenyl]carbamothioyl]-2,2-diphenylacetamide?
The IUPAC name of N-[[4-[(4-methoxyphenyl)sulfamoyl]phenyl]carbamothioyl]-2,2-diphenylacetamide (CID 4631517) is N-[[4-[(4-methoxyphenyl)sulfamoyl]phenyl]carbamothioyl]-2,2-diphenylacetamide.
What is the SMILES notation for N-[[4-[(4-methoxyphenyl)sulfamoyl]phenyl]carbamothioyl]-2,2-diphenylacetamide?
The canonical SMILES for N-[[4-[(4-methoxyphenyl)sulfamoyl]phenyl]carbamothioyl]-2,2-diphenylacetamide is COc1ccc(NS(=O)(=O)c2ccc(NC(=S)NC(=O)C(c3ccccc3)c3ccccc3)cc2)cc1.
What is the InChIKey of N-[[4-[(4-methoxyphenyl)sulfamoyl]phenyl]carbamothioyl]-2,2-diphenylacetamide?
The InChIKey is OALHQIKLMVLOGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H25N3O4S2/c1-35-24-16-12-23(13-17-24)31-37(33,34)25-18-14-22(15-19-25)29-28(36)30-27(32)26(20-8-4-2-5-9-20)21-10-6-3-7-11-21/h2-19,26,31H,1H3,(H2,29,30,32,36).
What are the key properties of N-[[4-[(4-methoxyphenyl)sulfamoyl]phenyl]carbamothioyl]-2,2-diphenylacetamide?
N-[[4-[(4-methoxyphenyl)sulfamoyl]phenyl]carbamothioyl]-2,2-diphenylacetamide has a molecular weight of 531.66 g/mol, XLogP of 5.14, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-[(4-methoxyphenyl)sulfamoyl]phenyl]carbamothioyl]-2,2-diphenylacetamide is sourced from PubChem (CID 4631517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).