N-[[4-(acetylsulfamoyl)phenyl]carbamothioyl]-3-bromo-4-ethoxybenzamide

C18H18BrN3O5S2 — CID 17074012

IUPACN-[[4-(acetylsulfamoyl)phenyl]carbamothioyl]-3-bromo-4-ethoxybenzamide
SMILESCCOc1ccc(C(=O)NC(=S)Nc2ccc(S(=O)(=O)NC(C)=O)cc2)cc1Br
InChIInChI=1S/C18H18BrN3O5S2/c1-3-27-16-9-4-12(10-15(16)19)17(24)21-18(28)20-13-5-7-14(8-6-13)29(25,26)22-11(2)23/h4-10H,3H2,1-2H3,(H,22,23)(H2,20,21,24,28)
InChIKeyJOGBCEUWFYKXFB-UHFFFAOYSA-N
MW500.40 g/mol
LogP2.80
Rot. Bonds6

About N-[[4-(acetylsulfamoyl)phenyl]carbamothioyl]-3-bromo-4-ethoxybenzamide

N-[[4-(acetylsulfamoyl)phenyl]carbamothioyl]-3-bromo-4-ethoxybenzamide (PubChem CID 17074012) has the molecular formula C18H18BrN3O5S2 and a molecular weight of 500.40 g/mol. Its IUPAC name is N-[[4-(acetylsulfamoyl)phenyl]carbamothioyl]-3-bromo-4-ethoxybenzamide.

Molecular Properties

Compound NameN-[[4-(acetylsulfamoyl)phenyl]carbamothioyl]-3-bromo-4-ethoxybenzamide
PubChem CID17074012
Molecular FormulaC18H18BrN3O5S2
Molecular Weight500.40 g/mol
Exact Mass498.99
IUPAC NameN-[[4-(acetylsulfamoyl)phenyl]carbamothioyl]-3-bromo-4-ethoxybenzamide
SMILESCCOc1ccc(C(=O)NC(=S)Nc2ccc(S(=O)(=O)NC(C)=O)cc2)cc1Br
InChIInChI=1S/C18H18BrN3O5S2/c1-3-27-16-9-4-12(10-15(16)19)17(24)21-18(28)20-13-5-7-14(8-6-13)29(25,26)22-11(2)23/h4-10H,3H2,1-2H3,(H,22,23)(H2,20,21,24,28)
InChIKeyJOGBCEUWFYKXFB-UHFFFAOYSA-N
XLogP2.80
TPSA113.60 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500500.40
LogP ≤ 52.80
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-(tert-butylsulfamoyl)phenyl]carbamothioyl]-4-ethoxybenzamide
CID 17074018
N-[(4-acetylphenyl)carbamothioyl]-3-bromo-4-ethoxybenzamide
CID 1336982
ethyl 4-[(3-bromo-4-ethoxybenzoyl)carbamothioylamino]benzoate
CID 1339345
N-[4-(acetylsulfamoyl)phenyl]-3,4-diethoxybenzamide
CID 3487995
3-bromo-4-(2-methoxyethoxy)-N-[[4-(propan-2-ylsulfamoyl)phenyl]carbamothioyl]benzamide
CID 17356946
3-bromo-N-[[4-(phenylsulfamoyl)phenyl]carbamothioyl]-4-propoxybenzamide
CID 17342947
3-bromo-4-ethoxy-N-[[4-(2-methylprop-2-enoxy)phenyl]carbamothioyl]benzamide
CID 17097847
3-bromo-N-[[4-(prop-2-enylsulfamoyl)phenyl]carbamothioyl]-4-propoxybenzamide
CID 17343076
N-[(3-acetylphenyl)carbamothioyl]-3-bromo-4-ethoxybenzamide
CID 1338716
3-bromo-N-[(3-chloro-4-methoxyphenyl)carbamothioyl]-4-ethoxybenzamide
CID 1338797
N-[[4-(acetylsulfamoyl)phenyl]carbamothioyl]-2-(2-bromo-4-methylphenoxy)acetamide
CID 3299373
3-bromo-N-[[4-[(2,6-dimethylphenyl)sulfamoyl]phenyl]carbamothioyl]-4-propoxybenzamide
CID 17343087

Frequently Asked Questions

What is the IUPAC name of N-[[4-(acetylsulfamoyl)phenyl]carbamothioyl]-3-bromo-4-ethoxybenzamide?
The IUPAC name of N-[[4-(acetylsulfamoyl)phenyl]carbamothioyl]-3-bromo-4-ethoxybenzamide (CID 17074012) is N-[[4-(acetylsulfamoyl)phenyl]carbamothioyl]-3-bromo-4-ethoxybenzamide.
What is the SMILES notation for N-[[4-(acetylsulfamoyl)phenyl]carbamothioyl]-3-bromo-4-ethoxybenzamide?
The canonical SMILES for N-[[4-(acetylsulfamoyl)phenyl]carbamothioyl]-3-bromo-4-ethoxybenzamide is CCOc1ccc(C(=O)NC(=S)Nc2ccc(S(=O)(=O)NC(C)=O)cc2)cc1Br.
What is the InChIKey of N-[[4-(acetylsulfamoyl)phenyl]carbamothioyl]-3-bromo-4-ethoxybenzamide?
The InChIKey is JOGBCEUWFYKXFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18BrN3O5S2/c1-3-27-16-9-4-12(10-15(16)19)17(24)21-18(28)20-13-5-7-14(8-6-13)29(25,26)22-11(2)23/h4-10H,3H2,1-2H3,(H,22,23)(H2,20,21,24,28).
What are the key properties of N-[[4-(acetylsulfamoyl)phenyl]carbamothioyl]-3-bromo-4-ethoxybenzamide?
N-[[4-(acetylsulfamoyl)phenyl]carbamothioyl]-3-bromo-4-ethoxybenzamide has a molecular weight of 500.40 g/mol, XLogP of 2.80, 6 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]-3-bromo-4-ethoxybenzamide is sourced from PubChem (CID 17074012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).