5-[[2-(benzenesulfonylmethyl)phenyl]methoxy]-1-[2-oxo-2-[[(1S,2S)-2-phenylmethoxycyclohexyl]amino]ethyl]pyrazole-3-carboxylic acid

C33H35N3O7S — CID 11614231

About 5-[[2-(benzenesulfonylmethyl)phenyl]methoxy]-1-[2-oxo-2-[[(1S,2S)-2-phenylmethoxycyclohexyl]amino]ethyl]pyrazole-3-carboxylic acid

5-[[2-(benzenesulfonylmethyl)phenyl]methoxy]-1-[2-oxo-2-[[(1S,2S)-2-phenylmethoxycyclohexyl]amino]ethyl]pyrazole-3-carboxylic acid (PubChem CID 11614231) has the molecular formula C33H35N3O7S and a molecular weight of 617.72 g/mol. Its IUPAC name is 5-[[2-(benzenesulfonylmethyl)phenyl]methoxy]-1-[2-oxo-2-[[(1S,2S)-2-phenylmethoxycyclohexyl]amino]ethyl]pyrazole-3-carboxylic acid.

Molecular Properties

• Compound Name: 5-[[2-(benzenesulfonylmethyl)phenyl]methoxy]-1-[2-oxo-2-[[(1S,2S)-2-phenylmethoxycyclohexyl]amino]ethyl]pyrazole-3-carboxylic acid
• PubChem CID: 11614231
• Molecular Formula: C33H35N3O7S
• Molecular Weight: 617.72 g/mol
• Exact Mass: 617.22
• IUPAC Name: 5-[[2-(benzenesulfonylmethyl)phenyl]methoxy]-1-[2-oxo-2-[[(1S,2S)-2-phenylmethoxycyclohexyl]amino]ethyl]pyrazole-3-carboxylic acid
• SMILES: O=C(Cn1nc(C(=O)O)cc1OCc1ccccc1CS(=O)(=O)c1ccccc1)N[C@H]1CCCC[C@@H]1OCc1ccccc1
• InChI: InChI=1S/C33H35N3O7S/c37-31(34-28-17-9-10-18-30(28)42-21-24-11-3-1-4-12-24)20-36-32(19-29(35-36)33(38)39)43-22-25-13-7-8-14-26(25)23-44(40,41)27-15-5-2-6-16-27/h1-8,11-16,19,28,30H,9-10,17-18,20-23H2,(H,34,37)(H,38,39)/t28-,30-/m0/s1
• InChIKey: JVHSOVWVSJKNAR-JDXGNMNLSA-N
• XLogP: 4.78
• TPSA: 136.82 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 13
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	617.72
LogP ≤ 5	4.78
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 5-[[2-(benzenesulfonylmethyl)phenyl]methoxy]-1-[2-oxo-2-[[(1S,2S)-2-phenylmethoxycyclohexyl]amino]ethyl]pyrazole-3-carboxylic acid?

The IUPAC name of 5-[[2-(benzenesulfonylmethyl)phenyl]methoxy]-1-[2-oxo-2-[[(1S,2S)-2-phenylmethoxycyclohexyl]amino]ethyl]pyrazole-3-carboxylic acid (CID 11614231) is 5-[[2-(benzenesulfonylmethyl)phenyl]methoxy]-1-[2-oxo-2-[[(1S,2S)-2-phenylmethoxycyclohexyl]amino]ethyl]pyrazole-3-carboxylic acid.

What is the SMILES notation for 5-[[2-(benzenesulfonylmethyl)phenyl]methoxy]-1-[2-oxo-2-[[(1S,2S)-2-phenylmethoxycyclohexyl]amino]ethyl]pyrazole-3-carboxylic acid?

The canonical SMILES for 5-[[2-(benzenesulfonylmethyl)phenyl]methoxy]-1-[2-oxo-2-[[(1S,2S)-2-phenylmethoxycyclohexyl]amino]ethyl]pyrazole-3-carboxylic acid is O=C(Cn1nc(C(=O)O)cc1OCc1ccccc1CS(=O)(=O)c1ccccc1)N[C@H]1CCCC[C@@H]1OCc1ccccc1.

What is the InChIKey of 5-[[2-(benzenesulfonylmethyl)phenyl]methoxy]-1-[2-oxo-2-[[(1S,2S)-2-phenylmethoxycyclohexyl]amino]ethyl]pyrazole-3-carboxylic acid?

The InChIKey is JVHSOVWVSJKNAR-JDXGNMNLSA-N. The full InChI is InChI=1S/C33H35N3O7S/c37-31(34-28-17-9-10-18-30(28)42-21-24-11-3-1-4-12-24)20-36-32(19-29(35-36)33(38)39)43-22-25-13-7-8-14-26(25)23-44(40,41)27-15-5-2-6-16-27/h1-8,11-16,19,28,30H,9-10,17-18,20-23H2,(H,34,37)(H,38,39)/t28-,30-/m0/s1.

What are the key properties of 5-[[2-(benzenesulfonylmethyl)phenyl]methoxy]-1-[2-oxo-2-[[(1S,2S)-2-phenylmethoxycyclohexyl]amino]ethyl]pyrazole-3-carboxylic acid?

5-[[2-(benzenesulfonylmethyl)phenyl]methoxy]-1-[2-oxo-2-[[(1S,2S)-2-phenylmethoxycyclohexyl]amino]ethyl]pyrazole-3-carboxylic acid has a molecular weight of 617.72 g/mol, XLogP of 4.78, 13 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[[2-(benzenesulfonylmethyl)phenyl]methoxy]-1-[2-oxo-2-[[(1S,2S)-2-phenylmethoxycyclohexyl]amino]ethyl]pyrazole-3-carboxylic acid is sourced from PubChem (CID 11614231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).