N-[[4-(acetylsulfamoyl)phenyl]carbamothioyl]-5-bromo-2-butoxybenzamide

C20H22BrN3O5S2 — CID 17350436

IUPACN-[[4-(acetylsulfamoyl)phenyl]carbamothioyl]-5-bromo-2-butoxybenzamide
SMILESCCCCOc1ccc(Br)cc1C(=O)NC(=S)Nc1ccc(S(=O)(=O)NC(C)=O)cc1
InChIInChI=1S/C20H22BrN3O5S2/c1-3-4-11-29-18-10-5-14(21)12-17(18)19(26)23-20(30)22-15-6-8-16(9-7-15)31(27,28)24-13(2)25/h5-10,12H,3-4,11H2,1-2H3,(H,24,25)(H2,22,23,26,30)
InChIKeyFUISDRZOHPIXHC-UHFFFAOYSA-N
MW528.45 g/mol
LogP3.58
Rot. Bonds8

About N-[[4-(acetylsulfamoyl)phenyl]carbamothioyl]-5-bromo-2-butoxybenzamide

N-[[4-(acetylsulfamoyl)phenyl]carbamothioyl]-5-bromo-2-butoxybenzamide (PubChem CID 17350436) has the molecular formula C20H22BrN3O5S2 and a molecular weight of 528.45 g/mol. Its IUPAC name is N-[[4-(acetylsulfamoyl)phenyl]carbamothioyl]-5-bromo-2-butoxybenzamide.

Molecular Properties

Compound NameN-[[4-(acetylsulfamoyl)phenyl]carbamothioyl]-5-bromo-2-butoxybenzamide
PubChem CID17350436
Molecular FormulaC20H22BrN3O5S2
Molecular Weight528.45 g/mol
Exact Mass527.02
IUPAC NameN-[[4-(acetylsulfamoyl)phenyl]carbamothioyl]-5-bromo-2-butoxybenzamide
SMILESCCCCOc1ccc(Br)cc1C(=O)NC(=S)Nc1ccc(S(=O)(=O)NC(C)=O)cc1
InChIInChI=1S/C20H22BrN3O5S2/c1-3-4-11-29-18-10-5-14(21)12-17(18)19(26)23-20(30)22-15-6-8-16(9-7-15)31(27,28)24-13(2)25/h5-10,12H,3-4,11H2,1-2H3,(H,24,25)(H2,22,23,26,30)
InChIKeyFUISDRZOHPIXHC-UHFFFAOYSA-N
XLogP3.58
TPSA113.60 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500528.45
LogP ≤ 53.58
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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-2-butoxy-N-[[4-[(4-ethoxyphenyl)sulfamoyl]phenyl]carbamothioyl]benzamide
CID 17350442
5-bromo-2-butoxy-N-(phenylcarbamothioyl)benzamide
CID 17350353
N-[[4-(azepan-1-ylsulfonyl)phenyl]carbamothioyl]-5-bromo-2-butoxybenzamide
CID 17350416
5-bromo-2-butoxy-N-[[4-(diethylamino)phenyl]carbamothioyl]benzamide
CID 17350358
5-bromo-2-hexoxy-N-[(4-methoxyphenyl)carbamothioyl]benzamide
CID 17343609
5-bromo-2-(2-methoxyethoxy)-N-[[4-[(4-methoxyphenyl)sulfamoyl]phenyl]carbamothioyl]benzamide
CID 17357443
5-bromo-2-propoxy-N-[(4-propoxyphenyl)carbamothioyl]benzamide
CID 17352134
5-bromo-N-[[4-(dimethylsulfamoyl)phenyl]carbamothioyl]-2-propoxybenzamide
CID 17352047
5-bromo-N-[[4-[(3,4-dimethylphenyl)sulfamoyl]phenyl]carbamothioyl]-2-propoxybenzamide
CID 17351953
5-bromo-N-[[4-[(3,5-dimethylphenyl)sulfamoyl]phenyl]carbamothioyl]-2-(2-methoxyethoxy)benzamide
CID 17357546
5-bromo-N-[(4-methylphenyl)carbamothioyl]-2-propoxybenzamide
CID 17351997

Frequently Asked Questions

What is the IUPAC name of N-[[4-(acetylsulfamoyl)phenyl]carbamothioyl]-5-bromo-2-butoxybenzamide?
The IUPAC name of N-[[4-(acetylsulfamoyl)phenyl]carbamothioyl]-5-bromo-2-butoxybenzamide (CID 17350436) is N-[[4-(acetylsulfamoyl)phenyl]carbamothioyl]-5-bromo-2-butoxybenzamide.
What is the SMILES notation for N-[[4-(acetylsulfamoyl)phenyl]carbamothioyl]-5-bromo-2-butoxybenzamide?
The canonical SMILES for N-[[4-(acetylsulfamoyl)phenyl]carbamothioyl]-5-bromo-2-butoxybenzamide is CCCCOc1ccc(Br)cc1C(=O)NC(=S)Nc1ccc(S(=O)(=O)NC(C)=O)cc1.
What is the InChIKey of N-[[4-(acetylsulfamoyl)phenyl]carbamothioyl]-5-bromo-2-butoxybenzamide?
The InChIKey is FUISDRZOHPIXHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22BrN3O5S2/c1-3-4-11-29-18-10-5-14(21)12-17(18)19(26)23-20(30)22-15-6-8-16(9-7-15)31(27,28)24-13(2)25/h5-10,12H,3-4,11H2,1-2H3,(H,24,25)(H2,22,23,26,30).
What are the key properties of N-[[4-(acetylsulfamoyl)phenyl]carbamothioyl]-5-bromo-2-butoxybenzamide?
N-[[4-(acetylsulfamoyl)phenyl]carbamothioyl]-5-bromo-2-butoxybenzamide has a molecular weight of 528.45 g/mol, XLogP of 3.58, 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-butoxybenzamide is sourced from PubChem (CID 17350436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).