5-bromo-N-[[4-[(2,6-dimethylphenyl)sulfamoyl]phenyl]carbamothioyl]-2-propan-2-yloxybenzamide

C25H26BrN3O4S2 — CID 17052037

IUPAC5-bromo-N-[[4-[(2,6-dimethylphenyl)sulfamoyl]phenyl]carbamothioyl]-2-propan-2-yloxybenzamide
SMILESCc1cccc(C)c1NS(=O)(=O)c1ccc(NC(=S)NC(=O)c2cc(Br)ccc2OC(C)C)cc1
InChIInChI=1S/C25H26BrN3O4S2/c1-15(2)33-22-13-8-18(26)14-21(22)24(30)28-25(34)27-19-9-11-20(12-10-19)35(31,32)29-23-16(3)6-5-7-17(23)4/h5-15,29H,1-4H3,(H2,27,28,30,34)
InChIKeyNBNYUMCLQUBLCH-UHFFFAOYSA-N
MW576.54 g/mol
LogP5.78
Rot. Bonds7

About 5-bromo-N-[[4-[(2,6-dimethylphenyl)sulfamoyl]phenyl]carbamothioyl]-2-propan-2-yloxybenzamide

5-bromo-N-[[4-[(2,6-dimethylphenyl)sulfamoyl]phenyl]carbamothioyl]-2-propan-2-yloxybenzamide (PubChem CID 17052037) has the molecular formula C25H26BrN3O4S2 and a molecular weight of 576.54 g/mol. Its IUPAC name is 5-bromo-N-[[4-[(2,6-dimethylphenyl)sulfamoyl]phenyl]carbamothioyl]-2-propan-2-yloxybenzamide.

Molecular Properties

Compound Name5-bromo-N-[[4-[(2,6-dimethylphenyl)sulfamoyl]phenyl]carbamothioyl]-2-propan-2-yloxybenzamide
PubChem CID17052037
Molecular FormulaC25H26BrN3O4S2
Molecular Weight576.54 g/mol
Exact Mass575.05
IUPAC Name5-bromo-N-[[4-[(2,6-dimethylphenyl)sulfamoyl]phenyl]carbamothioyl]-2-propan-2-yloxybenzamide
SMILESCc1cccc(C)c1NS(=O)(=O)c1ccc(NC(=S)NC(=O)c2cc(Br)ccc2OC(C)C)cc1
InChIInChI=1S/C25H26BrN3O4S2/c1-15(2)33-22-13-8-18(26)14-21(22)24(30)28-25(34)27-19-9-11-20(12-10-19)35(31,32)29-23-16(3)6-5-7-17(23)4/h5-15,29H,1-4H3,(H2,27,28,30,34)
InChIKeyNBNYUMCLQUBLCH-UHFFFAOYSA-N
XLogP5.78
TPSA96.53 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500576.54
LogP ≤ 55.78
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

5-bromo-N-[[4-(tert-butylsulfamoyl)phenyl]carbamothioyl]-2-propan-2-yloxybenzamide
CID 17051992
5-bromo-N-[[4-[(2-methylbenzoyl)amino]phenyl]carbamothioyl]-2-propan-2-yloxybenzamide
CID 17251819
5-bromo-N-[[4-(cyclohexylsulfamoyl)phenyl]carbamothioyl]-2-propan-2-yloxybenzamide
CID 17051892
N-[[4-(azepan-1-ylsulfonyl)phenyl]carbamothioyl]-5-bromo-2-propan-2-yloxybenzamide
CID 17051965
5-bromo-N-[[4-(diethylsulfamoyl)phenyl]carbamothioyl]-2-propan-2-yloxybenzamide
CID 17051979
N-[(4-anilinophenyl)carbamothioyl]-5-bromo-2-propan-2-yloxybenzamide
CID 17051915
N-[(4-acetylphenyl)carbamothioyl]-5-bromo-2-propan-2-yloxybenzamide
CID 17051911
5-bromo-N-[(4-phenoxyphenyl)carbamothioyl]-2-propan-2-yloxybenzamide
CID 17051916
5-bromo-N-[[4-(4-methylpiperazin-1-yl)sulfonylphenyl]carbamothioyl]-2-propan-2-yloxybenzamide
CID 17051998
5-bromo-2-methoxy-N-[[4-[(4-methoxyphenyl)sulfamoyl]phenyl]carbamothioyl]benzamide
CID 17094436
5-bromo-N-[[4-[(4,6-dimethylpyrimidin-2-yl)sulfamoyl]phenyl]carbamothioyl]-2-hexan-2-yloxybenzamide
CID 89096337
5-bromo-2-(3-methylbutoxy)-N-[[4-(phenylsulfamoyl)phenyl]carbamothioyl]benzamide
CID 17350957

Frequently Asked Questions

What is the IUPAC name of 5-bromo-N-[[4-[(2,6-dimethylphenyl)sulfamoyl]phenyl]carbamothioyl]-2-propan-2-yloxybenzamide?
The IUPAC name of 5-bromo-N-[[4-[(2,6-dimethylphenyl)sulfamoyl]phenyl]carbamothioyl]-2-propan-2-yloxybenzamide (CID 17052037) is 5-bromo-N-[[4-[(2,6-dimethylphenyl)sulfamoyl]phenyl]carbamothioyl]-2-propan-2-yloxybenzamide.
What is the SMILES notation for 5-bromo-N-[[4-[(2,6-dimethylphenyl)sulfamoyl]phenyl]carbamothioyl]-2-propan-2-yloxybenzamide?
The canonical SMILES for 5-bromo-N-[[4-[(2,6-dimethylphenyl)sulfamoyl]phenyl]carbamothioyl]-2-propan-2-yloxybenzamide is Cc1cccc(C)c1NS(=O)(=O)c1ccc(NC(=S)NC(=O)c2cc(Br)ccc2OC(C)C)cc1.
What is the InChIKey of 5-bromo-N-[[4-[(2,6-dimethylphenyl)sulfamoyl]phenyl]carbamothioyl]-2-propan-2-yloxybenzamide?
The InChIKey is NBNYUMCLQUBLCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26BrN3O4S2/c1-15(2)33-22-13-8-18(26)14-21(22)24(30)28-25(34)27-19-9-11-20(12-10-19)35(31,32)29-23-16(3)6-5-7-17(23)4/h5-15,29H,1-4H3,(H2,27,28,30,34).
What are the key properties of 5-bromo-N-[[4-[(2,6-dimethylphenyl)sulfamoyl]phenyl]carbamothioyl]-2-propan-2-yloxybenzamide?
5-bromo-N-[[4-[(2,6-dimethylphenyl)sulfamoyl]phenyl]carbamothioyl]-2-propan-2-yloxybenzamide has a molecular weight of 576.54 g/mol, XLogP of 5.78, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-N-[[4-[(2,6-dimethylphenyl)sulfamoyl]phenyl]carbamothioyl]-2-propan-2-yloxybenzamide is sourced from PubChem (CID 17052037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).