(5S)-3-(3-amino-4-chlorophenyl)-N-[5-(2-sulfamoylphenyl)-2-pyridinyl]-5-(tetrazol-1-ylmethyl)-4H-1,2-oxazole-5-carboxamide

C23H20ClN9O4S — CID 101336899

About (5S)-3-(3-amino-4-chlorophenyl)-N-[5-(2-sulfamoylphenyl)-2-pyridinyl]-5-(tetrazol-1-ylmethyl)-4H-1,2-oxazole-5-carboxamide

(5S)-3-(3-amino-4-chlorophenyl)-N-[5-(2-sulfamoylphenyl)-2-pyridinyl]-5-(tetrazol-1-ylmethyl)-4H-1,2-oxazole-5-carboxamide (PubChem CID 101336899) has the molecular formula C23H20ClN9O4S and a molecular weight of 553.99 g/mol. Its IUPAC name is (5S)-3-(3-amino-4-chlorophenyl)-N-[5-(2-sulfamoylphenyl)-2-pyridinyl]-5-(tetrazol-1-ylmethyl)-4H-1,2-oxazole-5-carboxamide.

Molecular Properties

• Compound Name: (5S)-3-(3-amino-4-chlorophenyl)-N-[5-(2-sulfamoylphenyl)-2-pyridinyl]-5-(tetrazol-1-ylmethyl)-4H-1,2-oxazole-5-carboxamide
• PubChem CID: 101336899
• Molecular Formula: C23H20ClN9O4S
• Molecular Weight: 553.99 g/mol
• Exact Mass: 553.10
• IUPAC Name: (5S)-3-(3-amino-4-chlorophenyl)-N-[5-(2-sulfamoylphenyl)-2-pyridinyl]-5-(tetrazol-1-ylmethyl)-4H-1,2-oxazole-5-carboxamide
• SMILES: Nc1cc(C2=NO[C@@](Cn3cnnn3)(C(=O)Nc3ccc(-c4ccccc4S(N)(=O)=O)cn3)C2)ccc1Cl
• InChI: InChI=1S/C23H20ClN9O4S/c24-17-7-5-14(9-18(17)25)19-10-23(37-30-19,12-33-13-28-31-32-33)22(34)29-21-8-6-15(11-27-21)16-3-1-2-4-20(16)38(26,35)36/h1-9,11,13H,10,12,25H2,(H2,26,35,36)(H,27,29,34)/t23-/m0/s1
• InChIKey: GWMQLCDSIBPQFB-QHCPKHFHSA-N
• XLogP: 1.82
• TPSA: 193.36 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	553.99
LogP ≤ 5	1.82
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aniline', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (5S)-3-(3-amino-4-chlorophenyl)-N-[5-(2-sulfamoylphenyl)-2-pyridinyl]-5-(tetrazol-1-ylmethyl)-4H-1,2-oxazole-5-carboxamide?

The IUPAC name of (5S)-3-(3-amino-4-chlorophenyl)-N-[5-(2-sulfamoylphenyl)-2-pyridinyl]-5-(tetrazol-1-ylmethyl)-4H-1,2-oxazole-5-carboxamide (CID 101336899) is (5S)-3-(3-amino-4-chlorophenyl)-N-[5-(2-sulfamoylphenyl)-2-pyridinyl]-5-(tetrazol-1-ylmethyl)-4H-1,2-oxazole-5-carboxamide.

What is the SMILES notation for (5S)-3-(3-amino-4-chlorophenyl)-N-[5-(2-sulfamoylphenyl)-2-pyridinyl]-5-(tetrazol-1-ylmethyl)-4H-1,2-oxazole-5-carboxamide?

The canonical SMILES for (5S)-3-(3-amino-4-chlorophenyl)-N-[5-(2-sulfamoylphenyl)-2-pyridinyl]-5-(tetrazol-1-ylmethyl)-4H-1,2-oxazole-5-carboxamide is Nc1cc(C2=NO[C@@](Cn3cnnn3)(C(=O)Nc3ccc(-c4ccccc4S(N)(=O)=O)cn3)C2)ccc1Cl.

What is the InChIKey of (5S)-3-(3-amino-4-chlorophenyl)-N-[5-(2-sulfamoylphenyl)-2-pyridinyl]-5-(tetrazol-1-ylmethyl)-4H-1,2-oxazole-5-carboxamide?

The InChIKey is GWMQLCDSIBPQFB-QHCPKHFHSA-N. The full InChI is InChI=1S/C23H20ClN9O4S/c24-17-7-5-14(9-18(17)25)19-10-23(37-30-19,12-33-13-28-31-32-33)22(34)29-21-8-6-15(11-27-21)16-3-1-2-4-20(16)38(26,35)36/h1-9,11,13H,10,12,25H2,(H2,26,35,36)(H,27,29,34)/t23-/m0/s1.

What are the key properties of (5S)-3-(3-amino-4-chlorophenyl)-N-[5-(2-sulfamoylphenyl)-2-pyridinyl]-5-(tetrazol-1-ylmethyl)-4H-1,2-oxazole-5-carboxamide?

(5S)-3-(3-amino-4-chlorophenyl)-N-[5-(2-sulfamoylphenyl)-2-pyridinyl]-5-(tetrazol-1-ylmethyl)-4H-1,2-oxazole-5-carboxamide has a molecular weight of 553.99 g/mol, XLogP of 1.82, 7 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (5S)-3-(3-amino-4-chlorophenyl)-N-[5-(2-sulfamoylphenyl)-2-pyridinyl]-5-(tetrazol-1-ylmethyl)-4H-1,2-oxazole-5-carboxamide is sourced from PubChem (CID 101336899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).