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

C21H24BrN3O5S2 — CID 17351042

IUPACN-[[4-(acetylsulfamoyl)phenyl]carbamothioyl]-5-bromo-2-(3-methylbutoxy)benzamide
SMILESCC(=O)NS(=O)(=O)c1ccc(NC(=S)NC(=O)c2cc(Br)ccc2OCCC(C)C)cc1
InChIInChI=1S/C21H24BrN3O5S2/c1-13(2)10-11-30-19-9-4-15(22)12-18(19)20(27)24-21(31)23-16-5-7-17(8-6-16)32(28,29)25-14(3)26/h4-9,12-13H,10-11H2,1-3H3,(H,25,26)(H2,23,24,27,31)
InChIKeyQVZDZKVEYVYWCJ-UHFFFAOYSA-N
MW542.48 g/mol
LogP3.83
Rot. Bonds8

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

N-[[4-(acetylsulfamoyl)phenyl]carbamothioyl]-5-bromo-2-(3-methylbutoxy)benzamide (PubChem CID 17351042) has the molecular formula C21H24BrN3O5S2 and a molecular weight of 542.48 g/mol. Its IUPAC name is N-[[4-(acetylsulfamoyl)phenyl]carbamothioyl]-5-bromo-2-(3-methylbutoxy)benzamide.

Molecular Properties

Compound NameN-[[4-(acetylsulfamoyl)phenyl]carbamothioyl]-5-bromo-2-(3-methylbutoxy)benzamide
PubChem CID17351042
Molecular FormulaC21H24BrN3O5S2
Molecular Weight542.48 g/mol
Exact Mass541.03
IUPAC NameN-[[4-(acetylsulfamoyl)phenyl]carbamothioyl]-5-bromo-2-(3-methylbutoxy)benzamide
SMILESCC(=O)NS(=O)(=O)c1ccc(NC(=S)NC(=O)c2cc(Br)ccc2OCCC(C)C)cc1
InChIInChI=1S/C21H24BrN3O5S2/c1-13(2)10-11-30-19-9-4-15(22)12-18(19)20(27)24-21(31)23-16-5-7-17(8-6-16)32(28,29)25-14(3)26/h4-9,12-13H,10-11H2,1-3H3,(H,25,26)(H2,23,24,27,31)
InChIKeyQVZDZKVEYVYWCJ-UHFFFAOYSA-N
XLogP3.83
TPSA113.60 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500542.48
LogP ≤ 53.83
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

N-[[4-(acetylsulfamoyl)phenyl]carbamothioyl]-5-bromo-2-butoxybenzamide
CID 17350436
5-bromo-2-(3-methylbutoxy)-N-[[4-(phenylsulfamoyl)phenyl]carbamothioyl]benzamide
CID 17350957
N-[(4-acetylphenyl)carbamothioyl]-5-bromo-2-(3-methylbutoxy)benzamide
CID 17350967
5-bromo-N-[[4-[(3-methoxypyrazin-2-yl)sulfamoyl]phenyl]carbamothioyl]-2-(3-methylbutoxy)benzamide
CID 54783056
5-bromo-2-(3-methylbutoxy)-N-[[4-(4-methylpiperazin-1-yl)sulfonylphenyl]carbamothioyl]benzamide
CID 17351055
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-N-[(3-chloro-4-methoxyphenyl)carbamothioyl]-2-(3-methylbutoxy)benzamide
CID 17351116
propyl 4-[[5-bromo-2-(3-methylbutoxy)benzoyl]carbamothioylamino]benzoate
CID 17350993
5-bromo-N-[(4-heptoxyphenyl)carbamothioyl]-2-(3-methylbutoxy)benzamide
CID 17351139
5-bromo-N-[(4-hexoxyphenyl)carbamothioyl]-2-(3-methylbutoxy)benzamide
CID 17351133
5-bromo-N-[[4-(butan-2-ylsulfamoyl)phenyl]carbamothioyl]-2-ethoxybenzamide
CID 17160368

Frequently Asked Questions

What is the IUPAC name of N-[[4-(acetylsulfamoyl)phenyl]carbamothioyl]-5-bromo-2-(3-methylbutoxy)benzamide?
The IUPAC name of N-[[4-(acetylsulfamoyl)phenyl]carbamothioyl]-5-bromo-2-(3-methylbutoxy)benzamide (CID 17351042) is N-[[4-(acetylsulfamoyl)phenyl]carbamothioyl]-5-bromo-2-(3-methylbutoxy)benzamide.
What is the SMILES notation for N-[[4-(acetylsulfamoyl)phenyl]carbamothioyl]-5-bromo-2-(3-methylbutoxy)benzamide?
The canonical SMILES for N-[[4-(acetylsulfamoyl)phenyl]carbamothioyl]-5-bromo-2-(3-methylbutoxy)benzamide is CC(=O)NS(=O)(=O)c1ccc(NC(=S)NC(=O)c2cc(Br)ccc2OCCC(C)C)cc1.
What is the InChIKey of N-[[4-(acetylsulfamoyl)phenyl]carbamothioyl]-5-bromo-2-(3-methylbutoxy)benzamide?
The InChIKey is QVZDZKVEYVYWCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24BrN3O5S2/c1-13(2)10-11-30-19-9-4-15(22)12-18(19)20(27)24-21(31)23-16-5-7-17(8-6-16)32(28,29)25-14(3)26/h4-9,12-13H,10-11H2,1-3H3,(H,25,26)(H2,23,24,27,31).
What are the key properties of N-[[4-(acetylsulfamoyl)phenyl]carbamothioyl]-5-bromo-2-(3-methylbutoxy)benzamide?
N-[[4-(acetylsulfamoyl)phenyl]carbamothioyl]-5-bromo-2-(3-methylbutoxy)benzamide has a molecular weight of 542.48 g/mol, XLogP of 3.83, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-(acetylsulfamoyl)phenyl]carbamothioyl]-5-bromo-2-(3-methylbutoxy)benzamide is sourced from PubChem (CID 17351042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).