2-amino-N-(2-methoxyphenyl)-6-(4-nitrophenyl)sulfanylbenzamide;sulfuric acid

C20H19N3O8S2 — CID 118387004

IUPAC2-amino-N-(2-methoxyphenyl)-6-(4-nitrophenyl)sulfanylbenzamide;sulfuric acid
SMILESCOc1ccccc1NC(=O)c1c(N)cccc1Sc1ccc([N+](=O)[O-])cc1.O=S(=O)(O)O
InChIInChI=1S/C20H17N3O4S.H2O4S/c1-27-17-7-3-2-6-16(17)22-20(24)19-15(21)5-4-8-18(19)28-14-11-9-13(10-12-14)23(25)26;1-5(2,3)4/h2-12H,21H2,1H3,(H,22,24);(H2,1,2,3,4)
InChIKeyAGWZEDVBRZBOFO-UHFFFAOYSA-N
MW493.52 g/mol
LogP3.94
Rot. Bonds6

About 2-amino-N-(2-methoxyphenyl)-6-(4-nitrophenyl)sulfanylbenzamide;sulfuric acid

2-amino-N-(2-methoxyphenyl)-6-(4-nitrophenyl)sulfanylbenzamide;sulfuric acid (PubChem CID 118387004) has the molecular formula C20H19N3O8S2 and a molecular weight of 493.52 g/mol. Its IUPAC name is 2-amino-N-(2-methoxyphenyl)-6-(4-nitrophenyl)sulfanylbenzamide;sulfuric acid.

Molecular Properties

Compound Name2-amino-N-(2-methoxyphenyl)-6-(4-nitrophenyl)sulfanylbenzamide;sulfuric acid
PubChem CID118387004
Molecular FormulaC20H19N3O8S2
Molecular Weight493.52 g/mol
Exact Mass493.06
IUPAC Name2-amino-N-(2-methoxyphenyl)-6-(4-nitrophenyl)sulfanylbenzamide;sulfuric acid
SMILESCOc1ccccc1NC(=O)c1c(N)cccc1Sc1ccc([N+](=O)[O-])cc1.O=S(=O)(O)O
InChIInChI=1S/C20H17N3O4S.H2O4S/c1-27-17-7-3-2-6-16(17)22-20(24)19-15(21)5-4-8-18(19)28-14-11-9-13(10-12-14)23(25)26;1-5(2,3)4/h2-12H,21H2,1H3,(H,22,24);(H2,1,2,3,4)
InChIKeyAGWZEDVBRZBOFO-UHFFFAOYSA-N
XLogP3.94
TPSA182.09 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.52
LogP ≤ 53.94
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

2-(carbamoylamino)-N-(2-methoxyphenyl)-6-(4-nitrophenyl)sulfanylbenzamide;hydrochloride
CID 141328022
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
4-[3-amino-2-[(2-methoxyphenyl)carbamoyl]phenyl]sulfanylbenzoic acid
CID 71811804
N-(2-methoxyphenyl)-2-(4-nitrophenyl)sulfanylbenzamide
CID 1317590
2-amino-N-(2-methoxyphenyl)-6-pyridin-4-ylsulfanylbenzamide
CID 155516174
[2-[[2-amino-6-(4-aminophenyl)sulfanylbenzoyl]amino]phenyl] methanesulfonate
CID 139439223
2-chloro-N-(2-methoxyphenyl)-5-(4-nitrophenyl)sulfanylpyrimidine-4-carboxamide
CID 134816594
2-amino-6-methoxy-N-(2-methylsulfanylphenyl)benzamide
CID 81420850
2,6-dimethoxy-N-(2-methoxy-4-nitrophenyl)benzamide
CID 4285710
2-amino-6-bromo-N-(2-methoxyphenyl)benzamide
CID 118386970
2-amino-6-methoxy-N-(2-methylphenyl)benzamide
CID 81410704
2-amino-N-(3,4-dimethoxyphenyl)-6-(4-nitrophenyl)sulfonylbenzamide
CID 164629093

Frequently Asked Questions

What is the IUPAC name of 2-amino-N-(2-methoxyphenyl)-6-(4-nitrophenyl)sulfanylbenzamide;sulfuric acid?
The IUPAC name of 2-amino-N-(2-methoxyphenyl)-6-(4-nitrophenyl)sulfanylbenzamide;sulfuric acid (CID 118387004) is 2-amino-N-(2-methoxyphenyl)-6-(4-nitrophenyl)sulfanylbenzamide;sulfuric acid.
What is the SMILES notation for 2-amino-N-(2-methoxyphenyl)-6-(4-nitrophenyl)sulfanylbenzamide;sulfuric acid?
The canonical SMILES for 2-amino-N-(2-methoxyphenyl)-6-(4-nitrophenyl)sulfanylbenzamide;sulfuric acid is COc1ccccc1NC(=O)c1c(N)cccc1Sc1ccc([N+](=O)[O-])cc1.O=S(=O)(O)O.
What is the InChIKey of 2-amino-N-(2-methoxyphenyl)-6-(4-nitrophenyl)sulfanylbenzamide;sulfuric acid?
The InChIKey is AGWZEDVBRZBOFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17N3O4S.H2O4S/c1-27-17-7-3-2-6-16(17)22-20(24)19-15(21)5-4-8-18(19)28-14-11-9-13(10-12-14)23(25)26;1-5(2,3)4/h2-12H,21H2,1H3,(H,22,24);(H2,1,2,3,4).
What are the key properties of 2-amino-N-(2-methoxyphenyl)-6-(4-nitrophenyl)sulfanylbenzamide;sulfuric acid?
2-amino-N-(2-methoxyphenyl)-6-(4-nitrophenyl)sulfanylbenzamide;sulfuric acid has a molecular weight of 493.52 g/mol, XLogP of 3.94, 6 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-N-(2-methoxyphenyl)-6-(4-nitrophenyl)sulfanylbenzamide;sulfuric acid is sourced from PubChem (CID 118387004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).