N-(4-chloro-3-pyridin-2-ylphenyl)-4-(N'-hydroxycarbamimidoyl)benzamide;N-(4-chloro-3-pyridin-2-ylphenyl)-6-(methylsulfonylmethyl)pyridine-3-carboxamide

C38H31Cl2N7O5S — CID 158716830

About N-(4-chloro-3-pyridin-2-ylphenyl)-4-(N'-hydroxycarbamimidoyl)benzamide;N-(4-chloro-3-pyridin-2-ylphenyl)-6-(methylsulfonylmethyl)pyridine-3-carboxamide

N-(4-chloro-3-pyridin-2-ylphenyl)-4-(N'-hydroxycarbamimidoyl)benzamide;N-(4-chloro-3-pyridin-2-ylphenyl)-6-(methylsulfonylmethyl)pyridine-3-carboxamide (PubChem CID 158716830) has the molecular formula C38H31Cl2N7O5S and a molecular weight of 768.68 g/mol. Its IUPAC name is N-(4-chloro-3-pyridin-2-ylphenyl)-4-(N'-hydroxycarbamimidoyl)benzamide;N-(4-chloro-3-pyridin-2-ylphenyl)-6-(methylsulfonylmethyl)pyridine-3-carboxamide.

Molecular Properties

• Compound Name: N-(4-chloro-3-pyridin-2-ylphenyl)-4-(N'-hydroxycarbamimidoyl)benzamide;N-(4-chloro-3-pyridin-2-ylphenyl)-6-(methylsulfonylmethyl)pyridine-3-carboxamide
• PubChem CID: 158716830
• Molecular Formula: C38H31Cl2N7O5S
• Molecular Weight: 768.68 g/mol
• Exact Mass: 767.15
• IUPAC Name: N-(4-chloro-3-pyridin-2-ylphenyl)-4-(N'-hydroxycarbamimidoyl)benzamide;N-(4-chloro-3-pyridin-2-ylphenyl)-6-(methylsulfonylmethyl)pyridine-3-carboxamide
• SMILES: CS(=O)(=O)Cc1ccc(C(=O)Nc2ccc(Cl)c(-c3ccccn3)c2)cn1.NC(=NO)c1ccc(C(=O)Nc2ccc(Cl)c(-c3ccccn3)c2)cc1
• InChI: InChI=1S/C19H15ClN4O2.C19H16ClN3O3S/c20-16-9-8-14(11-15(16)17-3-1-2-10-22-17)23-19(25)13-6-4-12(5-7-13)18(21)24-26;1-27(25,26)12-15-6-5-13(11-22-15)19(24)23-14-7-8-17(20)16(10-14)18-4-2-3-9-21-18/h1-11,26H,(H2,21,24)(H,23,25);2-11H,12H2,1H3,(H,23,24)
• InChIKey: IJKMIKBLHUXKFK-UHFFFAOYSA-N
• XLogP: 7.34
• TPSA: 189.62 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	768.68
LogP ≤ 5	7.34
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-(4-chloro-3-pyridin-2-ylphenyl)-4-(N'-hydroxycarbamimidoyl)benzamide;N-(4-chloro-3-pyridin-2-ylphenyl)-6-(methylsulfonylmethyl)pyridine-3-carboxamide?

The IUPAC name of N-(4-chloro-3-pyridin-2-ylphenyl)-4-(N'-hydroxycarbamimidoyl)benzamide;N-(4-chloro-3-pyridin-2-ylphenyl)-6-(methylsulfonylmethyl)pyridine-3-carboxamide (CID 158716830) is N-(4-chloro-3-pyridin-2-ylphenyl)-4-(N'-hydroxycarbamimidoyl)benzamide;N-(4-chloro-3-pyridin-2-ylphenyl)-6-(methylsulfonylmethyl)pyridine-3-carboxamide.

What is the SMILES notation for N-(4-chloro-3-pyridin-2-ylphenyl)-4-(N'-hydroxycarbamimidoyl)benzamide;N-(4-chloro-3-pyridin-2-ylphenyl)-6-(methylsulfonylmethyl)pyridine-3-carboxamide?

The canonical SMILES for N-(4-chloro-3-pyridin-2-ylphenyl)-4-(N'-hydroxycarbamimidoyl)benzamide;N-(4-chloro-3-pyridin-2-ylphenyl)-6-(methylsulfonylmethyl)pyridine-3-carboxamide is CS(=O)(=O)Cc1ccc(C(=O)Nc2ccc(Cl)c(-c3ccccn3)c2)cn1.NC(=NO)c1ccc(C(=O)Nc2ccc(Cl)c(-c3ccccn3)c2)cc1.

What is the InChIKey of N-(4-chloro-3-pyridin-2-ylphenyl)-4-(N'-hydroxycarbamimidoyl)benzamide;N-(4-chloro-3-pyridin-2-ylphenyl)-6-(methylsulfonylmethyl)pyridine-3-carboxamide?

The InChIKey is IJKMIKBLHUXKFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15ClN4O2.C19H16ClN3O3S/c20-16-9-8-14(11-15(16)17-3-1-2-10-22-17)23-19(25)13-6-4-12(5-7-13)18(21)24-26;1-27(25,26)12-15-6-5-13(11-22-15)19(24)23-14-7-8-17(20)16(10-14)18-4-2-3-9-21-18/h1-11,26H,(H2,21,24)(H,23,25);2-11H,12H2,1H3,(H,23,24).

What are the key properties of N-(4-chloro-3-pyridin-2-ylphenyl)-4-(N'-hydroxycarbamimidoyl)benzamide;N-(4-chloro-3-pyridin-2-ylphenyl)-6-(methylsulfonylmethyl)pyridine-3-carboxamide?

N-(4-chloro-3-pyridin-2-ylphenyl)-4-(N'-hydroxycarbamimidoyl)benzamide;N-(4-chloro-3-pyridin-2-ylphenyl)-6-(methylsulfonylmethyl)pyridine-3-carboxamide has a molecular weight of 768.68 g/mol, XLogP of 7.34, 9 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-(4-chloro-3-pyridin-2-ylphenyl)-4-(N'-hydroxycarbamimidoyl)benzamide;N-(4-chloro-3-pyridin-2-ylphenyl)-6-(methylsulfonylmethyl)pyridine-3-carboxamide is sourced from PubChem (CID 158716830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).