5-bromo-2-(3-methylbutoxy)-N-[[4-(phenylsulfamoyl)phenyl]carbamothioyl]benzamide

C25H26BrN3O4S2 — CID 17350957

IUPAC5-bromo-2-(3-methylbutoxy)-N-[[4-(phenylsulfamoyl)phenyl]carbamothioyl]benzamide
SMILESCC(C)CCOc1ccc(Br)cc1C(=O)NC(=S)Nc1ccc(S(=O)(=O)Nc2ccccc2)cc1
InChIInChI=1S/C25H26BrN3O4S2/c1-17(2)14-15-33-23-13-8-18(26)16-22(23)24(30)28-25(34)27-19-9-11-21(12-10-19)35(31,32)29-20-6-4-3-5-7-20/h3-13,16-17,29H,14-15H2,1-2H3,(H2,27,28,30,34)
InChIKeyIZQXKDOATTWSAJ-UHFFFAOYSA-N
MW576.54 g/mol
LogP5.80
Rot. Bonds9

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

5-bromo-2-(3-methylbutoxy)-N-[[4-(phenylsulfamoyl)phenyl]carbamothioyl]benzamide (PubChem CID 17350957) has the molecular formula C25H26BrN3O4S2 and a molecular weight of 576.54 g/mol. Its IUPAC name is 5-bromo-2-(3-methylbutoxy)-N-[[4-(phenylsulfamoyl)phenyl]carbamothioyl]benzamide.

Molecular Properties

Compound Name5-bromo-2-(3-methylbutoxy)-N-[[4-(phenylsulfamoyl)phenyl]carbamothioyl]benzamide
PubChem CID17350957
Molecular FormulaC25H26BrN3O4S2
Molecular Weight576.54 g/mol
Exact Mass575.05
IUPAC Name5-bromo-2-(3-methylbutoxy)-N-[[4-(phenylsulfamoyl)phenyl]carbamothioyl]benzamide
SMILESCC(C)CCOc1ccc(Br)cc1C(=O)NC(=S)Nc1ccc(S(=O)(=O)Nc2ccccc2)cc1
InChIInChI=1S/C25H26BrN3O4S2/c1-17(2)14-15-33-23-13-8-18(26)16-22(23)24(30)28-25(34)27-19-9-11-21(12-10-19)35(31,32)29-20-6-4-3-5-7-20/h3-13,16-17,29H,14-15H2,1-2H3,(H2,27,28,30,34)
InChIKeyIZQXKDOATTWSAJ-UHFFFAOYSA-N
XLogP5.80
TPSA96.53 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500576.54
LogP ≤ 55.80
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-(acetylsulfamoyl)phenyl]carbamothioyl]-5-bromo-2-(3-methylbutoxy)benzamide
CID 17351042
5-bromo-N-[[4-[(3-methoxypyrazin-2-yl)sulfamoyl]phenyl]carbamothioyl]-2-(3-methylbutoxy)benzamide
CID 54783056
5-bromo-N-[[4-[ethyl(phenyl)sulfamoyl]phenyl]carbamothioyl]-2-(3-methylbutoxy)benzamide
CID 17350954
N-[[4-[benzyl(methyl)sulfamoyl]phenyl]carbamothioyl]-5-bromo-2-(3-methylbutoxy)benzamide
CID 17350947
5-bromo-2-(2-methoxyethoxy)-N-[[4-[(4-methoxyphenyl)sulfamoyl]phenyl]carbamothioyl]benzamide
CID 17357443
5-bromo-N-[[4-[(3,5-dimethylphenyl)sulfamoyl]phenyl]carbamothioyl]-2-(2-methoxyethoxy)benzamide
CID 17357546
5-bromo-N-[[4-[(4-ethoxyphenyl)sulfamoyl]phenyl]carbamothioyl]-2-(2-methylpropoxy)benzamide
CID 17051179
5-bromo-2-butoxy-N-[[4-[(4-ethoxyphenyl)sulfamoyl]phenyl]carbamothioyl]benzamide
CID 17350442
N-[(4-acetylphenyl)carbamothioyl]-5-bromo-2-(3-methylbutoxy)benzamide
CID 17350967
5-bromo-N-[[4-[(3,4-dimethylphenyl)sulfamoyl]phenyl]carbamothioyl]-2-(2-phenylethoxy)benzamide
CID 17046578
5-bromo-2-(3-methylbutoxy)-N-[[4-(4-methylpiperazin-1-yl)sulfonylphenyl]carbamothioyl]benzamide
CID 17351055
5-bromo-2-(3-methylbutoxy)-N-phenylbenzamide
CID 17350689

Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-(3-methylbutoxy)-N-[[4-(phenylsulfamoyl)phenyl]carbamothioyl]benzamide?
The IUPAC name of 5-bromo-2-(3-methylbutoxy)-N-[[4-(phenylsulfamoyl)phenyl]carbamothioyl]benzamide (CID 17350957) is 5-bromo-2-(3-methylbutoxy)-N-[[4-(phenylsulfamoyl)phenyl]carbamothioyl]benzamide.
What is the SMILES notation for 5-bromo-2-(3-methylbutoxy)-N-[[4-(phenylsulfamoyl)phenyl]carbamothioyl]benzamide?
The canonical SMILES for 5-bromo-2-(3-methylbutoxy)-N-[[4-(phenylsulfamoyl)phenyl]carbamothioyl]benzamide is CC(C)CCOc1ccc(Br)cc1C(=O)NC(=S)Nc1ccc(S(=O)(=O)Nc2ccccc2)cc1.
What is the InChIKey of 5-bromo-2-(3-methylbutoxy)-N-[[4-(phenylsulfamoyl)phenyl]carbamothioyl]benzamide?
The InChIKey is IZQXKDOATTWSAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26BrN3O4S2/c1-17(2)14-15-33-23-13-8-18(26)16-22(23)24(30)28-25(34)27-19-9-11-21(12-10-19)35(31,32)29-20-6-4-3-5-7-20/h3-13,16-17,29H,14-15H2,1-2H3,(H2,27,28,30,34).
What are the key properties of 5-bromo-2-(3-methylbutoxy)-N-[[4-(phenylsulfamoyl)phenyl]carbamothioyl]benzamide?
5-bromo-2-(3-methylbutoxy)-N-[[4-(phenylsulfamoyl)phenyl]carbamothioyl]benzamide has a molecular weight of 576.54 g/mol, XLogP of 5.80, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-(3-methylbutoxy)-N-[[4-(phenylsulfamoyl)phenyl]carbamothioyl]benzamide is sourced from PubChem (CID 17350957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).