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

C27H30BrN3O4S2 — CID 17339587

IUPAC3-bromo-N-[[4-[(3,4-dimethylphenyl)sulfamoyl]phenyl]carbamothioyl]-4-(3-methylbutoxy)benzamide
SMILESCc1ccc(NS(=O)(=O)c2ccc(NC(=S)NC(=O)c3ccc(OCCC(C)C)c(Br)c3)cc2)cc1C
InChIInChI=1S/C27H30BrN3O4S2/c1-17(2)13-14-35-25-12-6-20(16-24(25)28)26(32)30-27(36)29-21-8-10-23(11-9-21)37(33,34)31-22-7-5-18(3)19(4)15-22/h5-12,15-17,31H,13-14H2,1-4H3,(H2,29,30,32,36)
InChIKeyFBXSIPZBRABBNH-UHFFFAOYSA-N
MW604.59 g/mol
LogP6.42
Rot. Bonds9

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

3-bromo-N-[[4-[(3,4-dimethylphenyl)sulfamoyl]phenyl]carbamothioyl]-4-(3-methylbutoxy)benzamide (PubChem CID 17339587) has the molecular formula C27H30BrN3O4S2 and a molecular weight of 604.59 g/mol. Its IUPAC name is 3-bromo-N-[[4-[(3,4-dimethylphenyl)sulfamoyl]phenyl]carbamothioyl]-4-(3-methylbutoxy)benzamide.

Molecular Properties

Compound Name3-bromo-N-[[4-[(3,4-dimethylphenyl)sulfamoyl]phenyl]carbamothioyl]-4-(3-methylbutoxy)benzamide
PubChem CID17339587
Molecular FormulaC27H30BrN3O4S2
Molecular Weight604.59 g/mol
Exact Mass603.09
IUPAC Name3-bromo-N-[[4-[(3,4-dimethylphenyl)sulfamoyl]phenyl]carbamothioyl]-4-(3-methylbutoxy)benzamide
SMILESCc1ccc(NS(=O)(=O)c2ccc(NC(=S)NC(=O)c3ccc(OCCC(C)C)c(Br)c3)cc2)cc1C
InChIInChI=1S/C27H30BrN3O4S2/c1-17(2)13-14-35-25-12-6-20(16-24(25)28)26(32)30-27(36)29-21-8-10-23(11-9-21)37(33,34)31-22-7-5-18(3)19(4)15-22/h5-12,15-17,31H,13-14H2,1-4H3,(H2,29,30,32,36)
InChIKeyFBXSIPZBRABBNH-UHFFFAOYSA-N
XLogP6.42
TPSA96.53 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500604.59
LogP ≤ 56.42
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

3-bromo-N-[[4-[(4-methoxyphenyl)sulfamoyl]phenyl]carbamothioyl]-4-(3-methylbutoxy)benzamide
CID 17339575
3-bromo-4-(2-methoxyethoxy)-N-[[4-(propan-2-ylsulfamoyl)phenyl]carbamothioyl]benzamide
CID 17356946
N-[[4-(azepan-1-ylsulfonyl)phenyl]carbamothioyl]-3-bromo-4-(3-methylbutoxy)benzamide
CID 17339653
3-bromo-N-[[4-[(2,6-dimethylphenyl)sulfamoyl]phenyl]carbamothioyl]-4-propoxybenzamide
CID 17343087
3-bromo-N-[[4-(phenylsulfamoyl)phenyl]carbamothioyl]-4-propoxybenzamide
CID 17342947
5-bromo-N-[[4-[(3,4-dimethylphenyl)sulfamoyl]phenyl]carbamothioyl]-2-propoxybenzamide
CID 17351953
5-bromo-2-(3-methylbutoxy)-N-[[4-(phenylsulfamoyl)phenyl]carbamothioyl]benzamide
CID 17350957
3-bromo-N-[(5-chloro-2-methylphenyl)carbamothioyl]-4-(3-methylbutoxy)benzamide
CID 17339735
3-bromo-N-[[4-[(3,5-dimethylphenyl)sulfamoyl]phenyl]carbamothioyl]-4-methylbenzamide
CID 3376202
3-bromo-4-(3-methylbutoxy)-N-[[4-(oxolan-2-ylmethoxy)phenyl]carbamothioyl]benzamide
CID 17339775
3-bromo-N-[[4-(dimethylsulfamoyl)phenyl]carbamothioyl]-4-(2-methoxyethoxy)benzamide
CID 17356927
3-bromo-N-[[3-(2-methoxyethylcarbamoyl)phenyl]carbamothioyl]-4-(3-methylbutoxy)benzamide
CID 17219321

Frequently Asked Questions

What is the IUPAC name of 3-bromo-N-[[4-[(3,4-dimethylphenyl)sulfamoyl]phenyl]carbamothioyl]-4-(3-methylbutoxy)benzamide?
The IUPAC name of 3-bromo-N-[[4-[(3,4-dimethylphenyl)sulfamoyl]phenyl]carbamothioyl]-4-(3-methylbutoxy)benzamide (CID 17339587) is 3-bromo-N-[[4-[(3,4-dimethylphenyl)sulfamoyl]phenyl]carbamothioyl]-4-(3-methylbutoxy)benzamide.
What is the SMILES notation for 3-bromo-N-[[4-[(3,4-dimethylphenyl)sulfamoyl]phenyl]carbamothioyl]-4-(3-methylbutoxy)benzamide?
The canonical SMILES for 3-bromo-N-[[4-[(3,4-dimethylphenyl)sulfamoyl]phenyl]carbamothioyl]-4-(3-methylbutoxy)benzamide is Cc1ccc(NS(=O)(=O)c2ccc(NC(=S)NC(=O)c3ccc(OCCC(C)C)c(Br)c3)cc2)cc1C.
What is the InChIKey of 3-bromo-N-[[4-[(3,4-dimethylphenyl)sulfamoyl]phenyl]carbamothioyl]-4-(3-methylbutoxy)benzamide?
The InChIKey is FBXSIPZBRABBNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30BrN3O4S2/c1-17(2)13-14-35-25-12-6-20(16-24(25)28)26(32)30-27(36)29-21-8-10-23(11-9-21)37(33,34)31-22-7-5-18(3)19(4)15-22/h5-12,15-17,31H,13-14H2,1-4H3,(H2,29,30,32,36).
What are the key properties of 3-bromo-N-[[4-[(3,4-dimethylphenyl)sulfamoyl]phenyl]carbamothioyl]-4-(3-methylbutoxy)benzamide?
3-bromo-N-[[4-[(3,4-dimethylphenyl)sulfamoyl]phenyl]carbamothioyl]-4-(3-methylbutoxy)benzamide has a molecular weight of 604.59 g/mol, XLogP of 6.42, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-N-[[4-[(3,4-dimethylphenyl)sulfamoyl]phenyl]carbamothioyl]-4-(3-methylbutoxy)benzamide is sourced from PubChem (CID 17339587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).