N-[[4-[(2,4-dimethylphenyl)sulfamoyl]phenyl]carbamothioyl]-2-(3-methylbutoxy)benzamide

C27H31N3O4S2 — CID 4944514

IUPACN-[[4-[(2,4-dimethylphenyl)sulfamoyl]phenyl]carbamothioyl]-2-(3-methylbutoxy)benzamide
SMILESCc1ccc(NS(=O)(=O)c2ccc(NC(=S)NC(=O)c3ccccc3OCCC(C)C)cc2)c(C)c1
InChIInChI=1S/C27H31N3O4S2/c1-18(2)15-16-34-25-8-6-5-7-23(25)26(31)29-27(35)28-21-10-12-22(13-11-21)36(32,33)30-24-14-9-19(3)17-20(24)4/h5-14,17-18,30H,15-16H2,1-4H3,(H2,28,29,31,35)
InChIKeyXZXYFONPJOKKLL-UHFFFAOYSA-N
MW525.70 g/mol
LogP5.66
Rot. Bonds9

About N-[[4-[(2,4-dimethylphenyl)sulfamoyl]phenyl]carbamothioyl]-2-(3-methylbutoxy)benzamide

N-[[4-[(2,4-dimethylphenyl)sulfamoyl]phenyl]carbamothioyl]-2-(3-methylbutoxy)benzamide (PubChem CID 4944514) has the molecular formula C27H31N3O4S2 and a molecular weight of 525.70 g/mol. Its IUPAC name is N-[[4-[(2,4-dimethylphenyl)sulfamoyl]phenyl]carbamothioyl]-2-(3-methylbutoxy)benzamide.

Molecular Properties

Compound NameN-[[4-[(2,4-dimethylphenyl)sulfamoyl]phenyl]carbamothioyl]-2-(3-methylbutoxy)benzamide
PubChem CID4944514
Molecular FormulaC27H31N3O4S2
Molecular Weight525.70 g/mol
Exact Mass525.18
IUPAC NameN-[[4-[(2,4-dimethylphenyl)sulfamoyl]phenyl]carbamothioyl]-2-(3-methylbutoxy)benzamide
SMILESCc1ccc(NS(=O)(=O)c2ccc(NC(=S)NC(=O)c3ccccc3OCCC(C)C)cc2)c(C)c1
InChIInChI=1S/C27H31N3O4S2/c1-18(2)15-16-34-25-8-6-5-7-23(25)26(31)29-27(35)28-21-10-12-22(13-11-21)36(32,33)30-24-14-9-19(3)17-20(24)4/h5-14,17-18,30H,15-16H2,1-4H3,(H2,28,29,31,35)
InChIKeyXZXYFONPJOKKLL-UHFFFAOYSA-N
XLogP5.66
TPSA96.53 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500525.70
LogP ≤ 55.66
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

2-butoxy-N-[4-[(2,4-dimethylphenyl)sulfamoyl]phenyl]benzamide
CID 4940984
N-[[4-[(3-methoxypyrazin-2-yl)sulfamoyl]phenyl]carbamothioyl]-2-(3-methylbutoxy)benzamide
CID 54783133
N-[4-[(2,4-dimethylphenyl)sulfamoyl]phenyl]-2-(2-phenoxyethoxy)benzamide
CID 4954338
5-bromo-2-(3-methylbutoxy)-N-[[4-(phenylsulfamoyl)phenyl]carbamothioyl]benzamide
CID 17350957
N-[4-[(2,4-dimethylphenyl)sulfamoyl]phenyl]-2-ethoxybenzamide
CID 4926353
N-[(4-benzamido-3-methylphenyl)carbamothioyl]-2-(3-methylbutoxy)benzamide
CID 54781894
N-[(4-hydroxyphenyl)carbamothioyl]-2-(3-methylbutoxy)benzamide
CID 4944357
N-[(4-chlorophenyl)carbamothioyl]-2-(3-methylbutoxy)benzamide
CID 4944368
N-[[4-[(2,4-dimethylphenyl)sulfamoyl]phenyl]carbamothioyl]-2-phenylacetamide
CID 3306109
N-[[4-(acetylsulfamoyl)phenyl]carbamothioyl]-5-bromo-2-(3-methylbutoxy)benzamide
CID 17351042
2-(2,5-dimethylphenoxy)-N-[[4-[(2,4-dimethylphenyl)sulfamoyl]phenyl]carbamothioyl]acetamide
CID 5208543
4-(2,4-dichlorophenoxy)-N-[[4-[(2,4-dimethylphenyl)sulfamoyl]phenyl]carbamothioyl]butanamide
CID 3256034

Frequently Asked Questions

What is the IUPAC name of N-[[4-[(2,4-dimethylphenyl)sulfamoyl]phenyl]carbamothioyl]-2-(3-methylbutoxy)benzamide?
The IUPAC name of N-[[4-[(2,4-dimethylphenyl)sulfamoyl]phenyl]carbamothioyl]-2-(3-methylbutoxy)benzamide (CID 4944514) is N-[[4-[(2,4-dimethylphenyl)sulfamoyl]phenyl]carbamothioyl]-2-(3-methylbutoxy)benzamide.
What is the SMILES notation for N-[[4-[(2,4-dimethylphenyl)sulfamoyl]phenyl]carbamothioyl]-2-(3-methylbutoxy)benzamide?
The canonical SMILES for N-[[4-[(2,4-dimethylphenyl)sulfamoyl]phenyl]carbamothioyl]-2-(3-methylbutoxy)benzamide is Cc1ccc(NS(=O)(=O)c2ccc(NC(=S)NC(=O)c3ccccc3OCCC(C)C)cc2)c(C)c1.
What is the InChIKey of N-[[4-[(2,4-dimethylphenyl)sulfamoyl]phenyl]carbamothioyl]-2-(3-methylbutoxy)benzamide?
The InChIKey is XZXYFONPJOKKLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31N3O4S2/c1-18(2)15-16-34-25-8-6-5-7-23(25)26(31)29-27(35)28-21-10-12-22(13-11-21)36(32,33)30-24-14-9-19(3)17-20(24)4/h5-14,17-18,30H,15-16H2,1-4H3,(H2,28,29,31,35).
What are the key properties of N-[[4-[(2,4-dimethylphenyl)sulfamoyl]phenyl]carbamothioyl]-2-(3-methylbutoxy)benzamide?
N-[[4-[(2,4-dimethylphenyl)sulfamoyl]phenyl]carbamothioyl]-2-(3-methylbutoxy)benzamide has a molecular weight of 525.70 g/mol, XLogP of 5.66, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-[(2,4-dimethylphenyl)sulfamoyl]phenyl]carbamothioyl]-2-(3-methylbutoxy)benzamide is sourced from PubChem (CID 4944514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).