tert-butyl 4-[3-chloro-4-hydroxy-5-[(2-methoxy-5-phenylphenyl)sulfamoyl]benzoyl]piperazine-1-carboxylate

C29H32ClN3O7S — CID 146601037

About tert-butyl 4-[3-chloro-4-hydroxy-5-[(2-methoxy-5-phenylphenyl)sulfamoyl]benzoyl]piperazine-1-carboxylate

tert-butyl 4-[3-chloro-4-hydroxy-5-[(2-methoxy-5-phenylphenyl)sulfamoyl]benzoyl]piperazine-1-carboxylate (PubChem CID 146601037) has the molecular formula C29H32ClN3O7S and a molecular weight of 602.11 g/mol. Its IUPAC name is tert-butyl 4-[3-chloro-4-hydroxy-5-[(2-methoxy-5-phenylphenyl)sulfamoyl]benzoyl]piperazine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 4-[3-chloro-4-hydroxy-5-[(2-methoxy-5-phenylphenyl)sulfamoyl]benzoyl]piperazine-1-carboxylate
• PubChem CID: 146601037
• Molecular Formula: C29H32ClN3O7S
• Molecular Weight: 602.11 g/mol
• Exact Mass: 601.16
• IUPAC Name: tert-butyl 4-[3-chloro-4-hydroxy-5-[(2-methoxy-5-phenylphenyl)sulfamoyl]benzoyl]piperazine-1-carboxylate
• SMILES: COc1ccc(-c2ccccc2)cc1NS(=O)(=O)c1cc(C(=O)N2CCN(C(=O)OC(C)(C)C)CC2)cc(Cl)c1O
• InChI: InChI=1S/C29H32ClN3O7S/c1-29(2,3)40-28(36)33-14-12-32(13-15-33)27(35)21-16-22(30)26(34)25(18-21)41(37,38)31-23-17-20(10-11-24(23)39-4)19-8-6-5-7-9-19/h5-11,16-18,31,34H,12-15H2,1-4H3
• InChIKey: GAASYORZCXCJBK-UHFFFAOYSA-N
• XLogP: 5.21
• TPSA: 125.48 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	602.11
LogP ≤ 5	5.21
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[3-chloro-4-hydroxy-5-[(2-methoxy-5-phenylphenyl)sulfamoyl]benzoyl]piperazine-1-carboxylate?

The IUPAC name of tert-butyl 4-[3-chloro-4-hydroxy-5-[(2-methoxy-5-phenylphenyl)sulfamoyl]benzoyl]piperazine-1-carboxylate (CID 146601037) is tert-butyl 4-[3-chloro-4-hydroxy-5-[(2-methoxy-5-phenylphenyl)sulfamoyl]benzoyl]piperazine-1-carboxylate.

What is the SMILES notation for tert-butyl 4-[3-chloro-4-hydroxy-5-[(2-methoxy-5-phenylphenyl)sulfamoyl]benzoyl]piperazine-1-carboxylate?

The canonical SMILES for tert-butyl 4-[3-chloro-4-hydroxy-5-[(2-methoxy-5-phenylphenyl)sulfamoyl]benzoyl]piperazine-1-carboxylate is COc1ccc(-c2ccccc2)cc1NS(=O)(=O)c1cc(C(=O)N2CCN(C(=O)OC(C)(C)C)CC2)cc(Cl)c1O.

What is the InChIKey of tert-butyl 4-[3-chloro-4-hydroxy-5-[(2-methoxy-5-phenylphenyl)sulfamoyl]benzoyl]piperazine-1-carboxylate?

The InChIKey is GAASYORZCXCJBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32ClN3O7S/c1-29(2,3)40-28(36)33-14-12-32(13-15-33)27(35)21-16-22(30)26(34)25(18-21)41(37,38)31-23-17-20(10-11-24(23)39-4)19-8-6-5-7-9-19/h5-11,16-18,31,34H,12-15H2,1-4H3.

What are the key properties of tert-butyl 4-[3-chloro-4-hydroxy-5-[(2-methoxy-5-phenylphenyl)sulfamoyl]benzoyl]piperazine-1-carboxylate?

tert-butyl 4-[3-chloro-4-hydroxy-5-[(2-methoxy-5-phenylphenyl)sulfamoyl]benzoyl]piperazine-1-carboxylate has a molecular weight of 602.11 g/mol, XLogP of 5.21, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 4-[3-chloro-4-hydroxy-5-[(2-methoxy-5-phenylphenyl)sulfamoyl]benzoyl]piperazine-1-carboxylate is sourced from PubChem (CID 146601037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).