N-[[4-(acetylsulfamoyl)phenyl]carbamothioyl]-4-bromo-3-methoxynaphthalene-2-carboxamide

C21H18BrN3O5S2 — CID 17315466

IUPACN-[[4-(acetylsulfamoyl)phenyl]carbamothioyl]-4-bromo-3-methoxynaphthalene-2-carboxamide
SMILESCOc1c(C(=O)NC(=S)Nc2ccc(S(=O)(=O)NC(C)=O)cc2)cc2ccccc2c1Br
InChIInChI=1S/C21H18BrN3O5S2/c1-12(26)25-32(28,29)15-9-7-14(8-10-15)23-21(31)24-20(27)17-11-13-5-3-4-6-16(13)18(22)19(17)30-2/h3-11H,1-2H3,(H,25,26)(H2,23,24,27,31)
InChIKeyHXGHBUKDQIHVDF-UHFFFAOYSA-N
MW536.43 g/mol
LogP3.56
Rot. Bonds5

About N-[[4-(acetylsulfamoyl)phenyl]carbamothioyl]-4-bromo-3-methoxynaphthalene-2-carboxamide

N-[[4-(acetylsulfamoyl)phenyl]carbamothioyl]-4-bromo-3-methoxynaphthalene-2-carboxamide (PubChem CID 17315466) has the molecular formula C21H18BrN3O5S2 and a molecular weight of 536.43 g/mol. Its IUPAC name is N-[[4-(acetylsulfamoyl)phenyl]carbamothioyl]-4-bromo-3-methoxynaphthalene-2-carboxamide.

Molecular Properties

Compound NameN-[[4-(acetylsulfamoyl)phenyl]carbamothioyl]-4-bromo-3-methoxynaphthalene-2-carboxamide
PubChem CID17315466
Molecular FormulaC21H18BrN3O5S2
Molecular Weight536.43 g/mol
Exact Mass534.99
IUPAC NameN-[[4-(acetylsulfamoyl)phenyl]carbamothioyl]-4-bromo-3-methoxynaphthalene-2-carboxamide
SMILESCOc1c(C(=O)NC(=S)Nc2ccc(S(=O)(=O)NC(C)=O)cc2)cc2ccccc2c1Br
InChIInChI=1S/C21H18BrN3O5S2/c1-12(26)25-32(28,29)15-9-7-14(8-10-15)23-21(31)24-20(27)17-11-13-5-3-4-6-16(13)18(22)19(17)30-2/h3-11H,1-2H3,(H,25,26)(H2,23,24,27,31)
InChIKeyHXGHBUKDQIHVDF-UHFFFAOYSA-N
XLogP3.56
TPSA113.60 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500536.43
LogP ≤ 53.56
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

4-bromo-N-[(3,5-dibromo-4-hydroxyphenyl)carbamothioyl]-3-methoxynaphthalene-2-carboxamide
CID 17316037
N-[4-[(4-bromo-3-methoxynaphthalene-2-carbonyl)carbamothioylamino]phenyl]-1-benzofuran-2-carboxamide
CID 17317188
4-[(4-bromo-3-methoxynaphthalene-2-carbonyl)carbamothioylamino]-2-chlorobenzoic acid
CID 17114232
2-[(4-bromo-3-methoxynaphthalene-2-carbonyl)carbamothioylamino]benzoic acid
CID 17103881
4-bromo-N-[(2,5-dimethylphenyl)carbamothioyl]-3-methoxynaphthalene-2-carboxamide
CID 17103874
4-bromo-N-[(2-hydroxy-5-methoxyphenyl)carbamothioyl]-3-methoxynaphthalene-2-carboxamide
CID 17104219
4-bromo-3-methoxy-N-[[4-[4-(2-methylbenzoyl)piperazin-1-yl]phenyl]carbamothioyl]naphthalene-2-carboxamide
CID 17317864
4-bromo-3-methoxy-N-[[4-(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]carbamothioyl]naphthalene-2-carboxamide
CID 17317285
methyl 4-[(4-bromo-3-methoxynaphthalene-2-carbonyl)amino]benzoate
CID 1258829
N-[[4-(acetylsulfamoyl)phenyl]carbamothioyl]-5-bromo-2-(3-methylbutoxy)benzamide
CID 17351042
N-[[4-(acetylsulfamoyl)phenyl]carbamothioyl]-2-(2-phenoxyethoxy)benzamide
CID 4954628
N-[[4-(acetylsulfamoyl)phenyl]carbamothioyl]-5-bromo-2-butoxybenzamide
CID 17350436

Frequently Asked Questions

What is the IUPAC name of N-[[4-(acetylsulfamoyl)phenyl]carbamothioyl]-4-bromo-3-methoxynaphthalene-2-carboxamide?
The IUPAC name of N-[[4-(acetylsulfamoyl)phenyl]carbamothioyl]-4-bromo-3-methoxynaphthalene-2-carboxamide (CID 17315466) is N-[[4-(acetylsulfamoyl)phenyl]carbamothioyl]-4-bromo-3-methoxynaphthalene-2-carboxamide.
What is the SMILES notation for N-[[4-(acetylsulfamoyl)phenyl]carbamothioyl]-4-bromo-3-methoxynaphthalene-2-carboxamide?
The canonical SMILES for N-[[4-(acetylsulfamoyl)phenyl]carbamothioyl]-4-bromo-3-methoxynaphthalene-2-carboxamide is COc1c(C(=O)NC(=S)Nc2ccc(S(=O)(=O)NC(C)=O)cc2)cc2ccccc2c1Br.
What is the InChIKey of N-[[4-(acetylsulfamoyl)phenyl]carbamothioyl]-4-bromo-3-methoxynaphthalene-2-carboxamide?
The InChIKey is HXGHBUKDQIHVDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18BrN3O5S2/c1-12(26)25-32(28,29)15-9-7-14(8-10-15)23-21(31)24-20(27)17-11-13-5-3-4-6-16(13)18(22)19(17)30-2/h3-11H,1-2H3,(H,25,26)(H2,23,24,27,31).
What are the key properties of N-[[4-(acetylsulfamoyl)phenyl]carbamothioyl]-4-bromo-3-methoxynaphthalene-2-carboxamide?
N-[[4-(acetylsulfamoyl)phenyl]carbamothioyl]-4-bromo-3-methoxynaphthalene-2-carboxamide has a molecular weight of 536.43 g/mol, XLogP of 3.56, 5 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]-4-bromo-3-methoxynaphthalene-2-carboxamide is sourced from PubChem (CID 17315466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).