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

C26H28BrN3O5S2 — CID 17339575

IUPAC3-bromo-N-[[4-[(4-methoxyphenyl)sulfamoyl]phenyl]carbamothioyl]-4-(3-methylbutoxy)benzamide
SMILESCOc1ccc(NS(=O)(=O)c2ccc(NC(=S)NC(=O)c3ccc(OCCC(C)C)c(Br)c3)cc2)cc1
InChIInChI=1S/C26H28BrN3O5S2/c1-17(2)14-15-35-24-13-4-18(16-23(24)27)25(31)29-26(36)28-19-7-11-22(12-8-19)37(32,33)30-20-5-9-21(34-3)10-6-20/h4-13,16-17,30H,14-15H2,1-3H3,(H2,28,29,31,36)
InChIKeyPVAVPCKEXRGLHU-UHFFFAOYSA-N
MW606.56 g/mol
LogP5.81
Rot. Bonds10

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

3-bromo-N-[[4-[(4-methoxyphenyl)sulfamoyl]phenyl]carbamothioyl]-4-(3-methylbutoxy)benzamide (PubChem CID 17339575) has the molecular formula C26H28BrN3O5S2 and a molecular weight of 606.56 g/mol. Its IUPAC name is 3-bromo-N-[[4-[(4-methoxyphenyl)sulfamoyl]phenyl]carbamothioyl]-4-(3-methylbutoxy)benzamide.

Molecular Properties

Compound Name3-bromo-N-[[4-[(4-methoxyphenyl)sulfamoyl]phenyl]carbamothioyl]-4-(3-methylbutoxy)benzamide
PubChem CID17339575
Molecular FormulaC26H28BrN3O5S2
Molecular Weight606.56 g/mol
Exact Mass605.07
IUPAC Name3-bromo-N-[[4-[(4-methoxyphenyl)sulfamoyl]phenyl]carbamothioyl]-4-(3-methylbutoxy)benzamide
SMILESCOc1ccc(NS(=O)(=O)c2ccc(NC(=S)NC(=O)c3ccc(OCCC(C)C)c(Br)c3)cc2)cc1
InChIInChI=1S/C26H28BrN3O5S2/c1-17(2)14-15-35-24-13-4-18(16-23(24)27)25(31)29-26(36)28-19-7-11-22(12-8-19)37(32,33)30-20-5-9-21(34-3)10-6-20/h4-13,16-17,30H,14-15H2,1-3H3,(H2,28,29,31,36)
InChIKeyPVAVPCKEXRGLHU-UHFFFAOYSA-N
XLogP5.81
TPSA105.76 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500606.56
LogP ≤ 55.81
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

3-bromo-N-[[4-[(3,4-dimethylphenyl)sulfamoyl]phenyl]carbamothioyl]-4-(3-methylbutoxy)benzamide
CID 17339587
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-(phenylsulfamoyl)phenyl]carbamothioyl]-4-propoxybenzamide
CID 17342947
5-bromo-2-(3-methylbutoxy)-N-[[4-(phenylsulfamoyl)phenyl]carbamothioyl]benzamide
CID 17350957
5-bromo-2-(2-methoxyethoxy)-N-[[4-[(4-methoxyphenyl)sulfamoyl]phenyl]carbamothioyl]benzamide
CID 17357443
3-bromo-4-(3-methylbutoxy)-N-[[4-(oxolan-2-ylmethoxy)phenyl]carbamothioyl]benzamide
CID 17339775
3-bromo-N-[[4-[(2,6-dimethylphenyl)sulfamoyl]phenyl]carbamothioyl]-4-propoxybenzamide
CID 17343087
3-bromo-N-[[4-[(4-ethoxyphenyl)sulfamoyl]phenyl]carbamothioyl]-4-hydroxybenzamide
CID 118357440
3-bromo-4-(3-methylbutoxy)-N-[4-(3-methylbutoxy)phenyl]benzamide
CID 17339461
N-[[4-[(2,6-dimethoxypyrimidin-4-yl)sulfamoyl]phenyl]carbamothioyl]-4-(3-methylbutoxy)benzamide
CID 4949021
3-bromo-4-butoxy-N-[[4-(1,3-thiazol-2-ylsulfamoyl)phenyl]carbamothioyl]benzamide
CID 4956064

Frequently Asked Questions

What is the IUPAC name of 3-bromo-N-[[4-[(4-methoxyphenyl)sulfamoyl]phenyl]carbamothioyl]-4-(3-methylbutoxy)benzamide?
The IUPAC name of 3-bromo-N-[[4-[(4-methoxyphenyl)sulfamoyl]phenyl]carbamothioyl]-4-(3-methylbutoxy)benzamide (CID 17339575) is 3-bromo-N-[[4-[(4-methoxyphenyl)sulfamoyl]phenyl]carbamothioyl]-4-(3-methylbutoxy)benzamide.
What is the SMILES notation for 3-bromo-N-[[4-[(4-methoxyphenyl)sulfamoyl]phenyl]carbamothioyl]-4-(3-methylbutoxy)benzamide?
The canonical SMILES for 3-bromo-N-[[4-[(4-methoxyphenyl)sulfamoyl]phenyl]carbamothioyl]-4-(3-methylbutoxy)benzamide is COc1ccc(NS(=O)(=O)c2ccc(NC(=S)NC(=O)c3ccc(OCCC(C)C)c(Br)c3)cc2)cc1.
What is the InChIKey of 3-bromo-N-[[4-[(4-methoxyphenyl)sulfamoyl]phenyl]carbamothioyl]-4-(3-methylbutoxy)benzamide?
The InChIKey is PVAVPCKEXRGLHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28BrN3O5S2/c1-17(2)14-15-35-24-13-4-18(16-23(24)27)25(31)29-26(36)28-19-7-11-22(12-8-19)37(32,33)30-20-5-9-21(34-3)10-6-20/h4-13,16-17,30H,14-15H2,1-3H3,(H2,28,29,31,36).
What are the key properties of 3-bromo-N-[[4-[(4-methoxyphenyl)sulfamoyl]phenyl]carbamothioyl]-4-(3-methylbutoxy)benzamide?
3-bromo-N-[[4-[(4-methoxyphenyl)sulfamoyl]phenyl]carbamothioyl]-4-(3-methylbutoxy)benzamide has a molecular weight of 606.56 g/mol, XLogP of 5.81, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-N-[[4-[(4-methoxyphenyl)sulfamoyl]phenyl]carbamothioyl]-4-(3-methylbutoxy)benzamide is sourced from PubChem (CID 17339575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).