3-[3-[(Z)-N'-hydroxycarbamimidoyl]phenyl]-2-[methyl(methylsulfonyl)amino]-N-[4-(2-sulfamoylphenyl)phenyl]propanamide

C24H27N5O6S2 — CID 10211756

About 3-[3-[(Z)-N'-hydroxycarbamimidoyl]phenyl]-2-[methyl(methylsulfonyl)amino]-N-[4-(2-sulfamoylphenyl)phenyl]propanamide

3-[3-[(Z)-N'-hydroxycarbamimidoyl]phenyl]-2-[methyl(methylsulfonyl)amino]-N-[4-(2-sulfamoylphenyl)phenyl]propanamide (PubChem CID 10211756) has the molecular formula C24H27N5O6S2 and a molecular weight of 545.64 g/mol. Its IUPAC name is 3-[3-[(Z)-N'-hydroxycarbamimidoyl]phenyl]-2-[methyl(methylsulfonyl)amino]-N-[4-(2-sulfamoylphenyl)phenyl]propanamide.

Molecular Properties

• Compound Name: 3-[3-[(Z)-N'-hydroxycarbamimidoyl]phenyl]-2-[methyl(methylsulfonyl)amino]-N-[4-(2-sulfamoylphenyl)phenyl]propanamide
• PubChem CID: 10211756
• Molecular Formula: C24H27N5O6S2
• Molecular Weight: 545.64 g/mol
• Exact Mass: 545.14
• IUPAC Name: 3-[3-[(Z)-N'-hydroxycarbamimidoyl]phenyl]-2-[methyl(methylsulfonyl)amino]-N-[4-(2-sulfamoylphenyl)phenyl]propanamide
• SMILES: CN(C(Cc1cccc(/C(N)=N/O)c1)C(=O)Nc1ccc(-c2ccccc2S(N)(=O)=O)cc1)S(C)(=O)=O
• InChI: InChI=1S/C24H27N5O6S2/c1-29(36(2,32)33)21(15-16-6-5-7-18(14-16)23(25)28-31)24(30)27-19-12-10-17(11-13-19)20-8-3-4-9-22(20)37(26,34)35/h3-14,21,31H,15H2,1-2H3,(H2,25,28)(H,27,30)(H2,26,34,35)
• InChIKey: BTKRYBBRZJBXHI-UHFFFAOYSA-N
• XLogP: 1.54
• TPSA: 185.25 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	545.64
LogP ≤ 5	1.54
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

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 3-[3-[(Z)-N'-hydroxycarbamimidoyl]phenyl]-2-[methyl(methylsulfonyl)amino]-N-[4-(2-sulfamoylphenyl)phenyl]propanamide?

The IUPAC name of 3-[3-[(Z)-N'-hydroxycarbamimidoyl]phenyl]-2-[methyl(methylsulfonyl)amino]-N-[4-(2-sulfamoylphenyl)phenyl]propanamide (CID 10211756) is 3-[3-[(Z)-N'-hydroxycarbamimidoyl]phenyl]-2-[methyl(methylsulfonyl)amino]-N-[4-(2-sulfamoylphenyl)phenyl]propanamide.

What is the SMILES notation for 3-[3-[(Z)-N'-hydroxycarbamimidoyl]phenyl]-2-[methyl(methylsulfonyl)amino]-N-[4-(2-sulfamoylphenyl)phenyl]propanamide?

The canonical SMILES for 3-[3-[(Z)-N'-hydroxycarbamimidoyl]phenyl]-2-[methyl(methylsulfonyl)amino]-N-[4-(2-sulfamoylphenyl)phenyl]propanamide is CN(C(Cc1cccc(/C(N)=N/O)c1)C(=O)Nc1ccc(-c2ccccc2S(N)(=O)=O)cc1)S(C)(=O)=O.

What is the InChIKey of 3-[3-[(Z)-N'-hydroxycarbamimidoyl]phenyl]-2-[methyl(methylsulfonyl)amino]-N-[4-(2-sulfamoylphenyl)phenyl]propanamide?

The InChIKey is BTKRYBBRZJBXHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27N5O6S2/c1-29(36(2,32)33)21(15-16-6-5-7-18(14-16)23(25)28-31)24(30)27-19-12-10-17(11-13-19)20-8-3-4-9-22(20)37(26,34)35/h3-14,21,31H,15H2,1-2H3,(H2,25,28)(H,27,30)(H2,26,34,35).

What are the key properties of 3-[3-[(Z)-N'-hydroxycarbamimidoyl]phenyl]-2-[methyl(methylsulfonyl)amino]-N-[4-(2-sulfamoylphenyl)phenyl]propanamide?

3-[3-[(Z)-N'-hydroxycarbamimidoyl]phenyl]-2-[methyl(methylsulfonyl)amino]-N-[4-(2-sulfamoylphenyl)phenyl]propanamide has a molecular weight of 545.64 g/mol, XLogP of 1.54, 9 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[3-[(Z)-N'-hydroxycarbamimidoyl]phenyl]-2-[methyl(methylsulfonyl)amino]-N-[4-(2-sulfamoylphenyl)phenyl]propanamide is sourced from PubChem (CID 10211756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).