2-[3-[3-amino-5-[(2-chlorophenyl)sulfamoyl]phenyl]-4-chloro-6-cyclopropylimino-1-hydroxy-2-pyridinyl]-N-[(4-carbamimidoylphenyl)methyl]acetamide

C30H29Cl2N7O4S — CID 10189815

About 2-[3-[3-amino-5-[(2-chlorophenyl)sulfamoyl]phenyl]-4-chloro-6-cyclopropylimino-1-hydroxy-2-pyridinyl]-N-[(4-carbamimidoylphenyl)methyl]acetamide

2-[3-[3-amino-5-[(2-chlorophenyl)sulfamoyl]phenyl]-4-chloro-6-cyclopropylimino-1-hydroxy-2-pyridinyl]-N-[(4-carbamimidoylphenyl)methyl]acetamide (PubChem CID 10189815) has the molecular formula C30H29Cl2N7O4S and a molecular weight of 654.58 g/mol. Its IUPAC name is 2-[3-[3-amino-5-[(2-chlorophenyl)sulfamoyl]phenyl]-4-chloro-6-cyclopropylimino-1-hydroxy-2-pyridinyl]-N-[(4-carbamimidoylphenyl)methyl]acetamide.

Molecular Properties

• Compound Name: 2-[3-[3-amino-5-[(2-chlorophenyl)sulfamoyl]phenyl]-4-chloro-6-cyclopropylimino-1-hydroxy-2-pyridinyl]-N-[(4-carbamimidoylphenyl)methyl]acetamide
• PubChem CID: 10189815
• Molecular Formula: C30H29Cl2N7O4S
• Molecular Weight: 654.58 g/mol
• Exact Mass: 653.14
• IUPAC Name: 2-[3-[3-amino-5-[(2-chlorophenyl)sulfamoyl]phenyl]-4-chloro-6-cyclopropylimino-1-hydroxy-2-pyridinyl]-N-[(4-carbamimidoylphenyl)methyl]acetamide
• SMILES: [H]/N=C(\N)c1ccc(CNC(=O)Cc2c(-c3cc(N)cc(S(=O)(=O)Nc4ccccc4Cl)c3)c(Cl)c/c(=N\C3CC3)n2O)cc1
• InChI: InChI=1S/C30H29Cl2N7O4S/c31-23-3-1-2-4-25(23)38-44(42,43)22-12-19(11-20(33)13-22)29-24(32)14-27(37-21-9-10-21)39(41)26(29)15-28(40)36-16-17-5-7-18(8-6-17)30(34)35/h1-8,11-14,21,38,41H,9-10,15-16,33H2,(H3,34,35)(H,36,40)/b37-27+
• InChIKey: OVTHPVYZQZHUKD-NXEFEZKASA-N
• XLogP: 4.29
• TPSA: 188.68 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	654.58
LogP ≤ 5	4.29
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'N-hydroxyl_pyridine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[3-[3-amino-5-[(2-chlorophenyl)sulfamoyl]phenyl]-4-chloro-6-cyclopropylimino-1-hydroxy-2-pyridinyl]-N-[(4-carbamimidoylphenyl)methyl]acetamide?

The IUPAC name of 2-[3-[3-amino-5-[(2-chlorophenyl)sulfamoyl]phenyl]-4-chloro-6-cyclopropylimino-1-hydroxy-2-pyridinyl]-N-[(4-carbamimidoylphenyl)methyl]acetamide (CID 10189815) is 2-[3-[3-amino-5-[(2-chlorophenyl)sulfamoyl]phenyl]-4-chloro-6-cyclopropylimino-1-hydroxy-2-pyridinyl]-N-[(4-carbamimidoylphenyl)methyl]acetamide.

What is the SMILES notation for 2-[3-[3-amino-5-[(2-chlorophenyl)sulfamoyl]phenyl]-4-chloro-6-cyclopropylimino-1-hydroxy-2-pyridinyl]-N-[(4-carbamimidoylphenyl)methyl]acetamide?

The canonical SMILES for 2-[3-[3-amino-5-[(2-chlorophenyl)sulfamoyl]phenyl]-4-chloro-6-cyclopropylimino-1-hydroxy-2-pyridinyl]-N-[(4-carbamimidoylphenyl)methyl]acetamide is [H]/N=C(\N)c1ccc(CNC(=O)Cc2c(-c3cc(N)cc(S(=O)(=O)Nc4ccccc4Cl)c3)c(Cl)c/c(=N\C3CC3)n2O)cc1.

What is the InChIKey of 2-[3-[3-amino-5-[(2-chlorophenyl)sulfamoyl]phenyl]-4-chloro-6-cyclopropylimino-1-hydroxy-2-pyridinyl]-N-[(4-carbamimidoylphenyl)methyl]acetamide?

The InChIKey is OVTHPVYZQZHUKD-NXEFEZKASA-N. The full InChI is InChI=1S/C30H29Cl2N7O4S/c31-23-3-1-2-4-25(23)38-44(42,43)22-12-19(11-20(33)13-22)29-24(32)14-27(37-21-9-10-21)39(41)26(29)15-28(40)36-16-17-5-7-18(8-6-17)30(34)35/h1-8,11-14,21,38,41H,9-10,15-16,33H2,(H3,34,35)(H,36,40)/b37-27+.

What are the key properties of 2-[3-[3-amino-5-[(2-chlorophenyl)sulfamoyl]phenyl]-4-chloro-6-cyclopropylimino-1-hydroxy-2-pyridinyl]-N-[(4-carbamimidoylphenyl)methyl]acetamide?

2-[3-[3-amino-5-[(2-chlorophenyl)sulfamoyl]phenyl]-4-chloro-6-cyclopropylimino-1-hydroxy-2-pyridinyl]-N-[(4-carbamimidoylphenyl)methyl]acetamide has a molecular weight of 654.58 g/mol, XLogP of 4.29, 10 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[3-amino-5-[(2-chlorophenyl)sulfamoyl]phenyl]-4-chloro-6-cyclopropylimino-1-hydroxy-2-pyridinyl]-N-[(4-carbamimidoylphenyl)methyl]acetamide is sourced from PubChem (CID 10189815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).