methyl 2-amino-5-[[2,6-dichloro-3-(propylsulfonylamino)benzoyl]amino]pyridine-3-carboximidate

C17H19Cl2N5O4S — CID 163535802

IUPACmethyl 2-amino-5-[[2,6-dichloro-3-(propylsulfonylamino)benzoyl]amino]pyridine-3-carboximidate
SMILES[H]/N=C(\OC)c1cc(NC(=O)c2c(Cl)ccc(NS(=O)(=O)CCC)c2Cl)cnc1N
InChIInChI=1S/C17H19Cl2N5O4S/c1-3-6-29(26,27)24-12-5-4-11(18)13(14(12)19)17(25)23-9-7-10(16(21)28-2)15(20)22-8-9/h4-5,7-8,21,24H,3,6H2,1-2H3,(H2,20,22)(H,23,25)/b21-16-
InChIKeyDWVWKCBRDKRJCI-PGMHBOJBSA-N
MW460.34 g/mol
LogP3.35
Rot. Bonds7

About methyl 2-amino-5-[[2,6-dichloro-3-(propylsulfonylamino)benzoyl]amino]pyridine-3-carboximidate

methyl 2-amino-5-[[2,6-dichloro-3-(propylsulfonylamino)benzoyl]amino]pyridine-3-carboximidate (PubChem CID 163535802) has the molecular formula C17H19Cl2N5O4S and a molecular weight of 460.34 g/mol. Its IUPAC name is methyl 2-amino-5-[[2,6-dichloro-3-(propylsulfonylamino)benzoyl]amino]pyridine-3-carboximidate.

Molecular Properties

Compound Namemethyl 2-amino-5-[[2,6-dichloro-3-(propylsulfonylamino)benzoyl]amino]pyridine-3-carboximidate
PubChem CID163535802
Molecular FormulaC17H19Cl2N5O4S
Molecular Weight460.34 g/mol
Exact Mass459.05
IUPAC Namemethyl 2-amino-5-[[2,6-dichloro-3-(propylsulfonylamino)benzoyl]amino]pyridine-3-carboximidate
SMILES[H]/N=C(\OC)c1cc(NC(=O)c2c(Cl)ccc(NS(=O)(=O)CCC)c2Cl)cnc1N
InChIInChI=1S/C17H19Cl2N5O4S/c1-3-6-29(26,27)24-12-5-4-11(18)13(14(12)19)17(25)23-9-7-10(16(21)28-2)15(20)22-8-9/h4-5,7-8,21,24H,3,6H2,1-2H3,(H2,20,22)(H,23,25)/b21-16-
InChIKeyDWVWKCBRDKRJCI-PGMHBOJBSA-N
XLogP3.35
TPSA147.26 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.34
LogP ≤ 53.35
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

2,6-dichloro-3-(propylsulfonylamino)-N-(1H-pyrrolo[2,3-b]pyridin-5-yl)benzamide
CID 56675551
N-[6-(butan-2-ylamino)-3-pyridinyl]-6-chloro-2-fluoro-3-(propylsulfonylamino)benzamide
CID 126647700
6-chloro-N-[6-(2,3-dihydrothiophen-5-ylmethylamino)-3-pyridinyl]-2-fluoro-3-(propylsulfonylamino)benzamide
CID 71035930
N-(6-bromo-3-pyridinyl)-6-chloro-2-fluoro-3-(propylsulfonylamino)benzamide;6-chloro-2-fluoro-N-[6-[(5-methyl-1,3-thiazol-2-yl)amino]-3-pyridinyl]-3-(propylsulfonylamino)benzamide;5-methyl-1,3-thiazol-2-amine
CID 157279377
2,6-difluoro-N-(3-oxo-1,2-dihydropyrazolo[3,4-b]pyridin-5-yl)-3-(propylsulfonylamino)benzamide
CID 71552688
2,6-difluoro-N-(2-methoxypyrazolo[1,5-a]pyrimidin-6-yl)-3-(propylsulfonylamino)benzamide
CID 50997675
butyl 6-chloro-2-fluoro-3-(propylsulfonylamino)benzoate
CID 66827084
6-fluoro-2-methyl-3-(3-propylsulfonylpropylsulfonylamino)-N-(1H-pyrrolo[2,3-b]pyridin-5-yl)benzamide
CID 68641267
2,6-difluoro-N-(2-methylpyrazolo[1,5-a]pyrimidin-6-yl)-3-(propylsulfonylamino)benzamide
CID 67971007
N-[2-chloro-4-fluoro-3-[2-[2-(2-methoxyethoxy)pyrazolo[1,5-a]pyrimidin-6-yl]acetyl]phenyl]propane-1-sulfonamide
CID 149404802
1,1-difluorocyclopropane;2,6-difluoro-3-(propylsulfonylamino)-N-(1H-pyrazolo[3,4-b]pyridin-5-yl)benzamide;molecular hydrogen
CID 143860320
methyl 4-amino-6-[(3,4-dichlorophenyl)methylcarbamoylamino]pyridine-3-carboximidate
CID 123643244

Frequently Asked Questions

What is the IUPAC name of methyl 2-amino-5-[[2,6-dichloro-3-(propylsulfonylamino)benzoyl]amino]pyridine-3-carboximidate?
The IUPAC name of methyl 2-amino-5-[[2,6-dichloro-3-(propylsulfonylamino)benzoyl]amino]pyridine-3-carboximidate (CID 163535802) is methyl 2-amino-5-[[2,6-dichloro-3-(propylsulfonylamino)benzoyl]amino]pyridine-3-carboximidate.
What is the SMILES notation for methyl 2-amino-5-[[2,6-dichloro-3-(propylsulfonylamino)benzoyl]amino]pyridine-3-carboximidate?
The canonical SMILES for methyl 2-amino-5-[[2,6-dichloro-3-(propylsulfonylamino)benzoyl]amino]pyridine-3-carboximidate is [H]/N=C(\OC)c1cc(NC(=O)c2c(Cl)ccc(NS(=O)(=O)CCC)c2Cl)cnc1N.
What is the InChIKey of methyl 2-amino-5-[[2,6-dichloro-3-(propylsulfonylamino)benzoyl]amino]pyridine-3-carboximidate?
The InChIKey is DWVWKCBRDKRJCI-PGMHBOJBSA-N. The full InChI is InChI=1S/C17H19Cl2N5O4S/c1-3-6-29(26,27)24-12-5-4-11(18)13(14(12)19)17(25)23-9-7-10(16(21)28-2)15(20)22-8-9/h4-5,7-8,21,24H,3,6H2,1-2H3,(H2,20,22)(H,23,25)/b21-16-.
What are the key properties of methyl 2-amino-5-[[2,6-dichloro-3-(propylsulfonylamino)benzoyl]amino]pyridine-3-carboximidate?
methyl 2-amino-5-[[2,6-dichloro-3-(propylsulfonylamino)benzoyl]amino]pyridine-3-carboximidate has a molecular weight of 460.34 g/mol, XLogP of 3.35, 7 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-amino-5-[[2,6-dichloro-3-(propylsulfonylamino)benzoyl]amino]pyridine-3-carboximidate is sourced from PubChem (CID 163535802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).