[2-[[2-amino-6-(4-aminophenyl)sulfanylbenzoyl]amino]phenyl] methanesulfonate

C20H19N3O4S2 — CID 139439223

IUPAC[2-[[2-amino-6-(4-aminophenyl)sulfanylbenzoyl]amino]phenyl] methanesulfonate
SMILESCS(=O)(=O)Oc1ccccc1NC(=O)c1c(N)cccc1Sc1ccc(N)cc1
InChIInChI=1S/C20H19N3O4S2/c1-29(25,26)27-17-7-3-2-6-16(17)23-20(24)19-15(22)5-4-8-18(19)28-14-11-9-13(21)10-12-14/h2-12H,21-22H2,1H3,(H,23,24)
InChIKeyFWJQXTVBDATJBV-UHFFFAOYSA-N
MW429.52 g/mol
LogP3.59
Rot. Bonds6

About [2-[[2-amino-6-(4-aminophenyl)sulfanylbenzoyl]amino]phenyl] methanesulfonate

[2-[[2-amino-6-(4-aminophenyl)sulfanylbenzoyl]amino]phenyl] methanesulfonate (PubChem CID 139439223) has the molecular formula C20H19N3O4S2 and a molecular weight of 429.52 g/mol. Its IUPAC name is [2-[[2-amino-6-(4-aminophenyl)sulfanylbenzoyl]amino]phenyl] methanesulfonate.

Molecular Properties

Compound Name[2-[[2-amino-6-(4-aminophenyl)sulfanylbenzoyl]amino]phenyl] methanesulfonate
PubChem CID139439223
Molecular FormulaC20H19N3O4S2
Molecular Weight429.52 g/mol
Exact Mass429.08
IUPAC Name[2-[[2-amino-6-(4-aminophenyl)sulfanylbenzoyl]amino]phenyl] methanesulfonate
SMILESCS(=O)(=O)Oc1ccccc1NC(=O)c1c(N)cccc1Sc1ccc(N)cc1
InChIInChI=1S/C20H19N3O4S2/c1-29(25,26)27-17-7-3-2-6-16(17)23-20(24)19-15(22)5-4-8-18(19)28-14-11-9-13(21)10-12-14/h2-12H,21-22H2,1H3,(H,23,24)
InChIKeyFWJQXTVBDATJBV-UHFFFAOYSA-N
XLogP3.59
TPSA124.51 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.52
LogP ≤ 53.59
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

2-amino-N-(2-methoxyphenyl)-6-pyridin-4-ylsulfanylbenzamide
CID 155516174
4-[3-amino-2-[(2-methoxyphenyl)carbamoyl]phenyl]sulfanylbenzoic acid
CID 71811804
2-amino-N-(2-methoxyphenyl)-6-(4-nitrophenyl)sulfanylbenzamide;sulfuric acid
CID 118387004
2-amino-6-methoxy-N-(2-methylsulfanylphenyl)benzamide
CID 81420850
2-[(2-aminoacetyl)amino]-N-(2-methoxyphenyl)-6-(4-methylphenyl)sulfonylbenzamide;2-[(2-aminoacetyl)amino]-N-(2-methoxyphenyl)-6-(4-nitrophenyl)sulfanylbenzamide;2-amino-N-(2-methoxyphenyl)-6-(4-methylphenyl)sulfonylbenzamide;2-amino-N-(2-methoxyphenyl)-6-(4-nitrophenyl)sulfanylbenzamide;dihydrochloride
CID 162240361
2-(carbamoylamino)-N-(2-methoxyphenyl)-6-(4-nitrophenyl)sulfanylbenzamide;hydrochloride
CID 141328022
2-amino-6-bromo-N-(2-methoxyphenyl)benzamide
CID 118386970
[2-(propanoylamino)phenyl] methanesulfonate
CID 117063581
2-amino-6-methoxy-N-(2-methylphenyl)benzamide
CID 81410704
bis[2-(4-aminophenyl)sulfanylphenyl]methanone
CID 67895042
4-(methylsulfonylmethyl)-N-(2-phenylsulfanylphenyl)benzamide
CID 51316561
N-(2-methoxyphenyl)-2-(4-nitrophenyl)sulfanylbenzamide
CID 1317590

Frequently Asked Questions

What is the IUPAC name of [2-[[2-amino-6-(4-aminophenyl)sulfanylbenzoyl]amino]phenyl] methanesulfonate?
The IUPAC name of [2-[[2-amino-6-(4-aminophenyl)sulfanylbenzoyl]amino]phenyl] methanesulfonate (CID 139439223) is [2-[[2-amino-6-(4-aminophenyl)sulfanylbenzoyl]amino]phenyl] methanesulfonate.
What is the SMILES notation for [2-[[2-amino-6-(4-aminophenyl)sulfanylbenzoyl]amino]phenyl] methanesulfonate?
The canonical SMILES for [2-[[2-amino-6-(4-aminophenyl)sulfanylbenzoyl]amino]phenyl] methanesulfonate is CS(=O)(=O)Oc1ccccc1NC(=O)c1c(N)cccc1Sc1ccc(N)cc1.
What is the InChIKey of [2-[[2-amino-6-(4-aminophenyl)sulfanylbenzoyl]amino]phenyl] methanesulfonate?
The InChIKey is FWJQXTVBDATJBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19N3O4S2/c1-29(25,26)27-17-7-3-2-6-16(17)23-20(24)19-15(22)5-4-8-18(19)28-14-11-9-13(21)10-12-14/h2-12H,21-22H2,1H3,(H,23,24).
What are the key properties of [2-[[2-amino-6-(4-aminophenyl)sulfanylbenzoyl]amino]phenyl] methanesulfonate?
[2-[[2-amino-6-(4-aminophenyl)sulfanylbenzoyl]amino]phenyl] methanesulfonate has a molecular weight of 429.52 g/mol, XLogP of 3.59, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[2-amino-6-(4-aminophenyl)sulfanylbenzoyl]amino]phenyl] methanesulfonate is sourced from PubChem (CID 139439223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).