3-[[(2S)-butan-2-yl]amino]-N'-hydroxybenzenecarboximidamide;[4-(2-sulfamoylphenyl)phenyl]carbamic acid

C24H29N5O5S — CID 173252952

About 3-[[(2S)-butan-2-yl]amino]-N'-hydroxybenzenecarboximidamide;[4-(2-sulfamoylphenyl)phenyl]carbamic acid

3-[[(2S)-butan-2-yl]amino]-N'-hydroxybenzenecarboximidamide;[4-(2-sulfamoylphenyl)phenyl]carbamic acid (PubChem CID 173252952) has the molecular formula C24H29N5O5S and a molecular weight of 499.59 g/mol. Its IUPAC name is 3-[[(2S)-butan-2-yl]amino]-N'-hydroxybenzenecarboximidamide;[4-(2-sulfamoylphenyl)phenyl]carbamic acid.

Molecular Properties

• Compound Name: 3-[[(2S)-butan-2-yl]amino]-N'-hydroxybenzenecarboximidamide;[4-(2-sulfamoylphenyl)phenyl]carbamic acid
• PubChem CID: 173252952
• Molecular Formula: C24H29N5O5S
• Molecular Weight: 499.59 g/mol
• Exact Mass: 499.19
• IUPAC Name: 3-[[(2S)-butan-2-yl]amino]-N'-hydroxybenzenecarboximidamide;[4-(2-sulfamoylphenyl)phenyl]carbamic acid
• SMILES: CC[C@H](C)Nc1cccc(C(N)=NO)c1.NS(=O)(=O)c1ccccc1-c1ccc(NC(=O)O)cc1
• InChI: InChI=1S/C13H12N2O4S.C11H17N3O/c14-20(18,19)12-4-2-1-3-11(12)9-5-7-10(8-6-9)15-13(16)17;1-3-8(2)13-10-6-4-5-9(7-10)11(12)14-15/h1-8,15H,(H,16,17)(H2,14,18,19);4-8,13,15H,3H2,1-2H3,(H2,12,14)/t;8-/m.0/s1
• InChIKey: FYTLBTCQIDRIMF-WDBKTSHHSA-N
• XLogP: 4.08
• TPSA: 180.13 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	499.59
LogP ≤ 5	4.08
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	6

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-[[(2S)-butan-2-yl]amino]-N'-hydroxybenzenecarboximidamide;[4-(2-sulfamoylphenyl)phenyl]carbamic acid?

The IUPAC name of 3-[[(2S)-butan-2-yl]amino]-N'-hydroxybenzenecarboximidamide;[4-(2-sulfamoylphenyl)phenyl]carbamic acid (CID 173252952) is 3-[[(2S)-butan-2-yl]amino]-N'-hydroxybenzenecarboximidamide;[4-(2-sulfamoylphenyl)phenyl]carbamic acid.

What is the SMILES notation for 3-[[(2S)-butan-2-yl]amino]-N'-hydroxybenzenecarboximidamide;[4-(2-sulfamoylphenyl)phenyl]carbamic acid?

The canonical SMILES for 3-[[(2S)-butan-2-yl]amino]-N'-hydroxybenzenecarboximidamide;[4-(2-sulfamoylphenyl)phenyl]carbamic acid is CC[C@H](C)Nc1cccc(C(N)=NO)c1.NS(=O)(=O)c1ccccc1-c1ccc(NC(=O)O)cc1.

What is the InChIKey of 3-[[(2S)-butan-2-yl]amino]-N'-hydroxybenzenecarboximidamide;[4-(2-sulfamoylphenyl)phenyl]carbamic acid?

The InChIKey is FYTLBTCQIDRIMF-WDBKTSHHSA-N. The full InChI is InChI=1S/C13H12N2O4S.C11H17N3O/c14-20(18,19)12-4-2-1-3-11(12)9-5-7-10(8-6-9)15-13(16)17;1-3-8(2)13-10-6-4-5-9(7-10)11(12)14-15/h1-8,15H,(H,16,17)(H2,14,18,19);4-8,13,15H,3H2,1-2H3,(H2,12,14)/t;8-/m.0/s1.

What are the key properties of 3-[[(2S)-butan-2-yl]amino]-N'-hydroxybenzenecarboximidamide;[4-(2-sulfamoylphenyl)phenyl]carbamic acid?

3-[[(2S)-butan-2-yl]amino]-N'-hydroxybenzenecarboximidamide;[4-(2-sulfamoylphenyl)phenyl]carbamic acid has a molecular weight of 499.59 g/mol, XLogP of 4.08, 7 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[(2S)-butan-2-yl]amino]-N'-hydroxybenzenecarboximidamide;[4-(2-sulfamoylphenyl)phenyl]carbamic acid is sourced from PubChem (CID 173252952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).