[4-[[3-(3-aminoanilino)sulfanylbenzoyl]amino]phenyl]-methyl-oxoazanium

C20H19N4O2S+ — CID 143631339

IUPAC[4-[[3-(3-aminoanilino)sulfanylbenzoyl]amino]phenyl]-methyl-oxoazanium
SMILESC[N+](=O)c1ccc(NC(=O)c2cccc(SNc3cccc(N)c3)c2)cc1
InChIInChI=1S/C20H18N4O2S/c1-24(26)18-10-8-16(9-11-18)22-20(25)14-4-2-7-19(12-14)27-23-17-6-3-5-15(21)13-17/h2-13,23H,21H2,1H3/p+1
InChIKeyYVOOARZBWFZKLP-UHFFFAOYSA-O
MW379.47 g/mol
LogP4.68
Rot. Bonds6

About [4-[[3-(3-aminoanilino)sulfanylbenzoyl]amino]phenyl]-methyl-oxoazanium

[4-[[3-(3-aminoanilino)sulfanylbenzoyl]amino]phenyl]-methyl-oxoazanium (PubChem CID 143631339) has the molecular formula C20H19N4O2S+ and a molecular weight of 379.47 g/mol. Its IUPAC name is [4-[[3-(3-aminoanilino)sulfanylbenzoyl]amino]phenyl]-methyl-oxoazanium.

Molecular Properties

Compound Name[4-[[3-(3-aminoanilino)sulfanylbenzoyl]amino]phenyl]-methyl-oxoazanium
PubChem CID143631339
Molecular FormulaC20H19N4O2S+
Molecular Weight379.47 g/mol
Exact Mass379.12
IUPAC Name[4-[[3-(3-aminoanilino)sulfanylbenzoyl]amino]phenyl]-methyl-oxoazanium
SMILESC[N+](=O)c1ccc(NC(=O)c2cccc(SNc3cccc(N)c3)c2)cc1
InChIInChI=1S/C20H18N4O2S/c1-24(26)18-10-8-16(9-11-18)22-20(25)14-4-2-7-19(12-14)27-23-17-6-3-5-15(21)13-17/h2-13,23H,21H2,1H3/p+1
InChIKeyYVOOARZBWFZKLP-UHFFFAOYSA-O
XLogP4.68
TPSA87.23 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.47
LogP ≤ 54.68
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

3-amino-N-(4-phenylphenyl)benzamide
CID 757806
3-acetamido-N-(4-nitrophenyl)benzamide
CID 127116027
3-N-(4-aminophenyl)-1-N-(4-methylphenyl)benzene-1,3-dicarboxamide
CID 158719298
3-amino-N-[3-[(4-aminobenzoyl)amino]phenyl]benzamide
CID 121331562
methyl N-[3-[(3-aminobenzoyl)amino]phenyl]carbamate
CID 60927753
3-amino-N-[4-(methylsulfamoyl)phenyl]benzamide
CID 43710565
3-amino-N-(1H-pyrazol-4-yl)benzamide
CID 43539714
N-(1-methylpyrazol-3-yl)-3-(phenylsulfanylamino)benzamide
CID 170977031
3-amino-N-(4-butan-2-ylphenyl)benzamide
CID 20667037
3-[[2-(2-amino-3-methylphenyl)acetyl]amino]-N-(4-anilinosulfanylphenyl)benzamide
CID 162520949
3-(2,2-dimethylpropanoylamino)-N-[4-(4-nitrophenyl)sulfanylphenyl]benzamide
CID 1369130
1-N-(3-aminophenyl)-3-N-(1H-pyrrol-3-yl)benzene-1,3-dicarboxamide
CID 71483953

Frequently Asked Questions

What is the IUPAC name of [4-[[3-(3-aminoanilino)sulfanylbenzoyl]amino]phenyl]-methyl-oxoazanium?
The IUPAC name of [4-[[3-(3-aminoanilino)sulfanylbenzoyl]amino]phenyl]-methyl-oxoazanium (CID 143631339) is [4-[[3-(3-aminoanilino)sulfanylbenzoyl]amino]phenyl]-methyl-oxoazanium.
What is the SMILES notation for [4-[[3-(3-aminoanilino)sulfanylbenzoyl]amino]phenyl]-methyl-oxoazanium?
The canonical SMILES for [4-[[3-(3-aminoanilino)sulfanylbenzoyl]amino]phenyl]-methyl-oxoazanium is C[N+](=O)c1ccc(NC(=O)c2cccc(SNc3cccc(N)c3)c2)cc1.
What is the InChIKey of [4-[[3-(3-aminoanilino)sulfanylbenzoyl]amino]phenyl]-methyl-oxoazanium?
The InChIKey is YVOOARZBWFZKLP-UHFFFAOYSA-O. The full InChI is InChI=1S/C20H18N4O2S/c1-24(26)18-10-8-16(9-11-18)22-20(25)14-4-2-7-19(12-14)27-23-17-6-3-5-15(21)13-17/h2-13,23H,21H2,1H3/p+1.
What are the key properties of [4-[[3-(3-aminoanilino)sulfanylbenzoyl]amino]phenyl]-methyl-oxoazanium?
[4-[[3-(3-aminoanilino)sulfanylbenzoyl]amino]phenyl]-methyl-oxoazanium has a molecular weight of 379.47 g/mol, XLogP of 4.68, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[3-(3-aminoanilino)sulfanylbenzoyl]amino]phenyl]-methyl-oxoazanium is sourced from PubChem (CID 143631339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).