tert-butyl 3-[(4-chlorophenyl)sulfonyl-(5-methoxy-2,3-dihydro-1H-inden-1-yl)amino]piperidine-1-carboxylate

C26H33ClN2O5S — CID 58718384

About tert-butyl 3-[(4-chlorophenyl)sulfonyl-(5-methoxy-2,3-dihydro-1H-inden-1-yl)amino]piperidine-1-carboxylate

tert-butyl 3-[(4-chlorophenyl)sulfonyl-(5-methoxy-2,3-dihydro-1H-inden-1-yl)amino]piperidine-1-carboxylate (PubChem CID 58718384) has the molecular formula C26H33ClN2O5S and a molecular weight of 521.08 g/mol. Its IUPAC name is tert-butyl 3-[(4-chlorophenyl)sulfonyl-(5-methoxy-2,3-dihydro-1H-inden-1-yl)amino]piperidine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 3-[(4-chlorophenyl)sulfonyl-(5-methoxy-2,3-dihydro-1H-inden-1-yl)amino]piperidine-1-carboxylate
• PubChem CID: 58718384
• Molecular Formula: C26H33ClN2O5S
• Molecular Weight: 521.08 g/mol
• Exact Mass: 520.18
• IUPAC Name: tert-butyl 3-[(4-chlorophenyl)sulfonyl-(5-methoxy-2,3-dihydro-1H-inden-1-yl)amino]piperidine-1-carboxylate
• SMILES: COc1ccc2c(c1)CCC2N(C1CCCN(C(=O)OC(C)(C)C)C1)S(=O)(=O)c1ccc(Cl)cc1
• InChI: InChI=1S/C26H33ClN2O5S/c1-26(2,3)34-25(30)28-15-5-6-20(17-28)29(35(31,32)22-11-8-19(27)9-12-22)24-14-7-18-16-21(33-4)10-13-23(18)24/h8-13,16,20,24H,5-7,14-15,17H2,1-4H3
• InChIKey: YBNIHNLDDNOCDH-UHFFFAOYSA-N
• XLogP: 5.43
• TPSA: 76.15 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	521.08
LogP ≤ 5	5.43
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[(4-chlorophenyl)sulfonyl-(5-methoxy-2,3-dihydro-1H-inden-1-yl)amino]piperidine-1-carboxylate?

The IUPAC name of tert-butyl 3-[(4-chlorophenyl)sulfonyl-(5-methoxy-2,3-dihydro-1H-inden-1-yl)amino]piperidine-1-carboxylate (CID 58718384) is tert-butyl 3-[(4-chlorophenyl)sulfonyl-(5-methoxy-2,3-dihydro-1H-inden-1-yl)amino]piperidine-1-carboxylate.

What is the SMILES notation for tert-butyl 3-[(4-chlorophenyl)sulfonyl-(5-methoxy-2,3-dihydro-1H-inden-1-yl)amino]piperidine-1-carboxylate?

The canonical SMILES for tert-butyl 3-[(4-chlorophenyl)sulfonyl-(5-methoxy-2,3-dihydro-1H-inden-1-yl)amino]piperidine-1-carboxylate is COc1ccc2c(c1)CCC2N(C1CCCN(C(=O)OC(C)(C)C)C1)S(=O)(=O)c1ccc(Cl)cc1.

What is the InChIKey of tert-butyl 3-[(4-chlorophenyl)sulfonyl-(5-methoxy-2,3-dihydro-1H-inden-1-yl)amino]piperidine-1-carboxylate?

The InChIKey is YBNIHNLDDNOCDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H33ClN2O5S/c1-26(2,3)34-25(30)28-15-5-6-20(17-28)29(35(31,32)22-11-8-19(27)9-12-22)24-14-7-18-16-21(33-4)10-13-23(18)24/h8-13,16,20,24H,5-7,14-15,17H2,1-4H3.

What are the key properties of tert-butyl 3-[(4-chlorophenyl)sulfonyl-(5-methoxy-2,3-dihydro-1H-inden-1-yl)amino]piperidine-1-carboxylate?

tert-butyl 3-[(4-chlorophenyl)sulfonyl-(5-methoxy-2,3-dihydro-1H-inden-1-yl)amino]piperidine-1-carboxylate has a molecular weight of 521.08 g/mol, XLogP of 5.43, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 3-[(4-chlorophenyl)sulfonyl-(5-methoxy-2,3-dihydro-1H-inden-1-yl)amino]piperidine-1-carboxylate is sourced from PubChem (CID 58718384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).