N-[[4-[benzyl(methyl)sulfamoyl]phenyl]carbamothioyl]-5-bromo-2-(3-methylbutoxy)benzamide

C27H30BrN3O4S2 — CID 17350947

IUPACN-[[4-[benzyl(methyl)sulfamoyl]phenyl]carbamothioyl]-5-bromo-2-(3-methylbutoxy)benzamide
SMILESCC(C)CCOc1ccc(Br)cc1C(=O)NC(=S)Nc1ccc(S(=O)(=O)N(C)Cc2ccccc2)cc1
InChIInChI=1S/C27H30BrN3O4S2/c1-19(2)15-16-35-25-14-9-21(28)17-24(25)26(32)30-27(36)29-22-10-12-23(13-11-22)37(33,34)31(3)18-20-7-5-4-6-8-20/h4-14,17,19H,15-16,18H2,1-3H3,(H2,29,30,32,36)
InChIKeyNVMLKLFAAMNMAZ-UHFFFAOYSA-N
MW604.59 g/mol
LogP5.82
Rot. Bonds10

About N-[[4-[benzyl(methyl)sulfamoyl]phenyl]carbamothioyl]-5-bromo-2-(3-methylbutoxy)benzamide

N-[[4-[benzyl(methyl)sulfamoyl]phenyl]carbamothioyl]-5-bromo-2-(3-methylbutoxy)benzamide (PubChem CID 17350947) has the molecular formula C27H30BrN3O4S2 and a molecular weight of 604.59 g/mol. Its IUPAC name is N-[[4-[benzyl(methyl)sulfamoyl]phenyl]carbamothioyl]-5-bromo-2-(3-methylbutoxy)benzamide.

Molecular Properties

Compound NameN-[[4-[benzyl(methyl)sulfamoyl]phenyl]carbamothioyl]-5-bromo-2-(3-methylbutoxy)benzamide
PubChem CID17350947
Molecular FormulaC27H30BrN3O4S2
Molecular Weight604.59 g/mol
Exact Mass603.09
IUPAC NameN-[[4-[benzyl(methyl)sulfamoyl]phenyl]carbamothioyl]-5-bromo-2-(3-methylbutoxy)benzamide
SMILESCC(C)CCOc1ccc(Br)cc1C(=O)NC(=S)Nc1ccc(S(=O)(=O)N(C)Cc2ccccc2)cc1
InChIInChI=1S/C27H30BrN3O4S2/c1-19(2)15-16-35-25-14-9-21(28)17-24(25)26(32)30-27(36)29-22-10-12-23(13-11-22)37(33,34)31(3)18-20-7-5-4-6-8-20/h4-14,17,19H,15-16,18H2,1-3H3,(H2,29,30,32,36)
InChIKeyNVMLKLFAAMNMAZ-UHFFFAOYSA-N
XLogP5.82
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500604.59
LogP ≤ 55.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze N-[[4-[benzyl(methyl)sulfamoyl]phenyl]carbamothioyl]-5-bromo-2-(3-methylbutoxy)benzamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[[4-[benzyl(methyl)sulfamoyl]phenyl]carbamothioyl]-5-bromo-2-ethoxybenzamide
CID 17353124
5-bromo-N-[[4-[ethyl(phenyl)sulfamoyl]phenyl]carbamothioyl]-2-(3-methylbutoxy)benzamide
CID 17350954
5-bromo-2-(3-methylbutoxy)-N-[[4-(phenylsulfamoyl)phenyl]carbamothioyl]benzamide
CID 17350957
N-[[4-(acetylsulfamoyl)phenyl]carbamothioyl]-5-bromo-2-(3-methylbutoxy)benzamide
CID 17351042
N-[[4-[benzyl(methyl)sulfamoyl]phenyl]carbamothioyl]-2-(2-phenylethoxy)benzamide
CID 19628345
5-bromo-N-[[4-(dimethylsulfamoyl)phenyl]carbamothioyl]-2-propoxybenzamide
CID 17352047
N-[(4-acetylphenyl)carbamothioyl]-5-bromo-2-(3-methylbutoxy)benzamide
CID 17350967
5-bromo-2-(3-methylbutoxy)-N-[[4-(4-methylpiperazin-1-yl)sulfonylphenyl]carbamothioyl]benzamide
CID 17351055
5-bromo-2-(2-phenylethoxy)-N-[(4-sulfamoylphenyl)carbamothioyl]benzamide
CID 17046599
5-bromo-N-[[4-[(3-methoxypyrazin-2-yl)sulfamoyl]phenyl]carbamothioyl]-2-(3-methylbutoxy)benzamide
CID 54783056
5-bromo-N-[(3-chloro-4-methoxyphenyl)carbamothioyl]-2-(3-methylbutoxy)benzamide
CID 17351116
N-[[4-[bis(prop-2-enyl)sulfamoyl]phenyl]carbamothioyl]-5-bromo-2-(2-phenylethoxy)benzamide
CID 17046688

Frequently Asked Questions

What is the IUPAC name of N-[[4-[benzyl(methyl)sulfamoyl]phenyl]carbamothioyl]-5-bromo-2-(3-methylbutoxy)benzamide?
The IUPAC name of N-[[4-[benzyl(methyl)sulfamoyl]phenyl]carbamothioyl]-5-bromo-2-(3-methylbutoxy)benzamide (CID 17350947) is N-[[4-[benzyl(methyl)sulfamoyl]phenyl]carbamothioyl]-5-bromo-2-(3-methylbutoxy)benzamide.
What is the SMILES notation for N-[[4-[benzyl(methyl)sulfamoyl]phenyl]carbamothioyl]-5-bromo-2-(3-methylbutoxy)benzamide?
The canonical SMILES for N-[[4-[benzyl(methyl)sulfamoyl]phenyl]carbamothioyl]-5-bromo-2-(3-methylbutoxy)benzamide is CC(C)CCOc1ccc(Br)cc1C(=O)NC(=S)Nc1ccc(S(=O)(=O)N(C)Cc2ccccc2)cc1.
What is the InChIKey of N-[[4-[benzyl(methyl)sulfamoyl]phenyl]carbamothioyl]-5-bromo-2-(3-methylbutoxy)benzamide?
The InChIKey is NVMLKLFAAMNMAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30BrN3O4S2/c1-19(2)15-16-35-25-14-9-21(28)17-24(25)26(32)30-27(36)29-22-10-12-23(13-11-22)37(33,34)31(3)18-20-7-5-4-6-8-20/h4-14,17,19H,15-16,18H2,1-3H3,(H2,29,30,32,36).
What are the key properties of N-[[4-[benzyl(methyl)sulfamoyl]phenyl]carbamothioyl]-5-bromo-2-(3-methylbutoxy)benzamide?
N-[[4-[benzyl(methyl)sulfamoyl]phenyl]carbamothioyl]-5-bromo-2-(3-methylbutoxy)benzamide has a molecular weight of 604.59 g/mol, XLogP of 5.82, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-[benzyl(methyl)sulfamoyl]phenyl]carbamothioyl]-5-bromo-2-(3-methylbutoxy)benzamide is sourced from PubChem (CID 17350947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).