methyl N-[[4-[(2-aminophenyl)carbamoyl]phenyl]methyl]-N-pyridin-3-ylcarbamate;sulfuric acid

C21H22N4O7S — CID 68850450

IUPACmethyl N-[[4-[(2-aminophenyl)carbamoyl]phenyl]methyl]-N-pyridin-3-ylcarbamate;sulfuric acid
SMILESCOC(=O)N(Cc1ccc(C(=O)Nc2ccccc2N)cc1)c1cccnc1.O=S(=O)(O)O
InChIInChI=1S/C21H20N4O3.H2O4S/c1-28-21(27)25(17-5-4-12-23-13-17)14-15-8-10-16(11-9-15)20(26)24-19-7-3-2-6-18(19)22;1-5(2,3)4/h2-13H,14,22H2,1H3,(H,24,26);(H2,1,2,3,4)
InChIKeyQVCRGTJQPZERHQ-UHFFFAOYSA-N
MW474.50 g/mol
LogP3.04
Rot. Bonds5

About methyl N-[[4-[(2-aminophenyl)carbamoyl]phenyl]methyl]-N-pyridin-3-ylcarbamate;sulfuric acid

methyl N-[[4-[(2-aminophenyl)carbamoyl]phenyl]methyl]-N-pyridin-3-ylcarbamate;sulfuric acid (PubChem CID 68850450) has the molecular formula C21H22N4O7S and a molecular weight of 474.50 g/mol. Its IUPAC name is methyl N-[[4-[(2-aminophenyl)carbamoyl]phenyl]methyl]-N-pyridin-3-ylcarbamate;sulfuric acid.

Molecular Properties

Compound Namemethyl N-[[4-[(2-aminophenyl)carbamoyl]phenyl]methyl]-N-pyridin-3-ylcarbamate;sulfuric acid
PubChem CID68850450
Molecular FormulaC21H22N4O7S
Molecular Weight474.50 g/mol
Exact Mass474.12
IUPAC Namemethyl N-[[4-[(2-aminophenyl)carbamoyl]phenyl]methyl]-N-pyridin-3-ylcarbamate;sulfuric acid
SMILESCOC(=O)N(Cc1ccc(C(=O)Nc2ccccc2N)cc1)c1cccnc1.O=S(=O)(O)O
InChIInChI=1S/C21H20N4O3.H2O4S/c1-28-21(27)25(17-5-4-12-23-13-17)14-15-8-10-16(11-9-15)20(26)24-19-7-3-2-6-18(19)22;1-5(2,3)4/h2-13H,14,22H2,1H3,(H,24,26);(H2,1,2,3,4)
InChIKeyQVCRGTJQPZERHQ-UHFFFAOYSA-N
XLogP3.04
TPSA172.15 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.50
LogP ≤ 53.04
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

methyl N-[[4-[(2-aminophenyl)carbamoyl]phenyl]methyl]-N-pyrazin-2-ylcarbamate
CID 68850955
methyl N-[[4-[(2-aminophenyl)carbamoyl]phenyl]methyl]-N-(6-methyl-2-pyridinyl)carbamate
CID 68847526
4-[(N-acetylanilino)methyl]-N-(2-aminophenyl)benzamide
CID 11417056
N-[[4-[(2-aminophenyl)carbamoyl]phenyl]methyl]-N-(pyridin-3-ylmethyl)carbamate
CID 57350010
N-(2-aminophenyl)-4-[[2-hydroxyethyl(pyridin-3-ylmethyl)amino]methyl]benzamide
CID 11494562
N-(2-aminophenyl)-4-[[formyl(pyridin-3-ylmethoxy)amino]methyl]benzamide;hydrochloride
CID 87384192
methyl N-[[4-[(2-aminophenyl)carbamoyl]phenyl]methyl]carbamate;pyridine
CID 174424077
N-(2-aminophenyl)-4-(pyridin-3-ylsulfonylamino)benzamide
CID 139811841
phosphoric acid;pyridin-3-ylmethyl N-[[4-[(2-aminophenyl)carbamoyl]phenyl]methyl]carbamate
CID 67397836
N-(2-aminophenyl)-4-[[formyl-[(2-methyl-3-pyridinyl)methoxy]amino]methyl]benzamide
CID 87384844
N-(3-amino-4-pyridinyl)-4-ethylbenzamide
CID 63062261
N-(2-aminophenyl)-4-[(2-methoxy-2-pyridin-3-ylpropanoyl)amino]benzamide
CID 68848138

Frequently Asked Questions

What is the IUPAC name of methyl N-[[4-[(2-aminophenyl)carbamoyl]phenyl]methyl]-N-pyridin-3-ylcarbamate;sulfuric acid?
The IUPAC name of methyl N-[[4-[(2-aminophenyl)carbamoyl]phenyl]methyl]-N-pyridin-3-ylcarbamate;sulfuric acid (CID 68850450) is methyl N-[[4-[(2-aminophenyl)carbamoyl]phenyl]methyl]-N-pyridin-3-ylcarbamate;sulfuric acid.
What is the SMILES notation for methyl N-[[4-[(2-aminophenyl)carbamoyl]phenyl]methyl]-N-pyridin-3-ylcarbamate;sulfuric acid?
The canonical SMILES for methyl N-[[4-[(2-aminophenyl)carbamoyl]phenyl]methyl]-N-pyridin-3-ylcarbamate;sulfuric acid is COC(=O)N(Cc1ccc(C(=O)Nc2ccccc2N)cc1)c1cccnc1.O=S(=O)(O)O.
What is the InChIKey of methyl N-[[4-[(2-aminophenyl)carbamoyl]phenyl]methyl]-N-pyridin-3-ylcarbamate;sulfuric acid?
The InChIKey is QVCRGTJQPZERHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N4O3.H2O4S/c1-28-21(27)25(17-5-4-12-23-13-17)14-15-8-10-16(11-9-15)20(26)24-19-7-3-2-6-18(19)22;1-5(2,3)4/h2-13H,14,22H2,1H3,(H,24,26);(H2,1,2,3,4).
What are the key properties of methyl N-[[4-[(2-aminophenyl)carbamoyl]phenyl]methyl]-N-pyridin-3-ylcarbamate;sulfuric acid?
methyl N-[[4-[(2-aminophenyl)carbamoyl]phenyl]methyl]-N-pyridin-3-ylcarbamate;sulfuric acid has a molecular weight of 474.50 g/mol, XLogP of 3.04, 5 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[[4-[(2-aminophenyl)carbamoyl]phenyl]methyl]-N-pyridin-3-ylcarbamate;sulfuric acid is sourced from PubChem (CID 68850450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).