tert-butyl N-[1-[[1-[3-[(2-chlorophenyl)-prop-2-enylsulfamoyl]benzoyl]-5,5-dimethylpiperidin-3-yl]amino]-1-oxopent-4-en-2-yl]carbamate

C33H43ClN4O6S — CID 139015708

About tert-butyl N-[1-[[1-[3-[(2-chlorophenyl)-prop-2-enylsulfamoyl]benzoyl]-5,5-dimethylpiperidin-3-yl]amino]-1-oxopent-4-en-2-yl]carbamate

tert-butyl N-[1-[[1-[3-[(2-chlorophenyl)-prop-2-enylsulfamoyl]benzoyl]-5,5-dimethylpiperidin-3-yl]amino]-1-oxopent-4-en-2-yl]carbamate (PubChem CID 139015708) has the molecular formula C33H43ClN4O6S and a molecular weight of 659.25 g/mol. Its IUPAC name is tert-butyl N-[1-[[1-[3-[(2-chlorophenyl)-prop-2-enylsulfamoyl]benzoyl]-5,5-dimethylpiperidin-3-yl]amino]-1-oxopent-4-en-2-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[1-[[1-[3-[(2-chlorophenyl)-prop-2-enylsulfamoyl]benzoyl]-5,5-dimethylpiperidin-3-yl]amino]-1-oxopent-4-en-2-yl]carbamate
• PubChem CID: 139015708
• Molecular Formula: C33H43ClN4O6S
• Molecular Weight: 659.25 g/mol
• Exact Mass: 658.26
• IUPAC Name: tert-butyl N-[1-[[1-[3-[(2-chlorophenyl)-prop-2-enylsulfamoyl]benzoyl]-5,5-dimethylpiperidin-3-yl]amino]-1-oxopent-4-en-2-yl]carbamate
• SMILES: C=CCC(NC(=O)OC(C)(C)C)C(=O)NC1CN(C(=O)c2cccc(S(=O)(=O)N(CC=C)c3ccccc3Cl)c2)CC(C)(C)C1
• InChI: InChI=1S/C33H43ClN4O6S/c1-8-13-27(36-31(41)44-32(3,4)5)29(39)35-24-20-33(6,7)22-37(21-24)30(40)23-14-12-15-25(19-23)45(42,43)38(18-9-2)28-17-11-10-16-26(28)34/h8-12,14-17,19,24,27H,1-2,13,18,20-22H2,3-7H3,(H,35,39)(H,36,41)
• InChIKey: HEPRBJGXLVOSFO-UHFFFAOYSA-N
• XLogP: 5.55
• TPSA: 125.12 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	659.25
LogP ≤ 5	5.55
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-[[1-[3-[(2-chlorophenyl)-prop-2-enylsulfamoyl]benzoyl]-5,5-dimethylpiperidin-3-yl]amino]-1-oxopent-4-en-2-yl]carbamate?

The IUPAC name of tert-butyl N-[1-[[1-[3-[(2-chlorophenyl)-prop-2-enylsulfamoyl]benzoyl]-5,5-dimethylpiperidin-3-yl]amino]-1-oxopent-4-en-2-yl]carbamate (CID 139015708) is tert-butyl N-[1-[[1-[3-[(2-chlorophenyl)-prop-2-enylsulfamoyl]benzoyl]-5,5-dimethylpiperidin-3-yl]amino]-1-oxopent-4-en-2-yl]carbamate.

What is the SMILES notation for tert-butyl N-[1-[[1-[3-[(2-chlorophenyl)-prop-2-enylsulfamoyl]benzoyl]-5,5-dimethylpiperidin-3-yl]amino]-1-oxopent-4-en-2-yl]carbamate?

The canonical SMILES for tert-butyl N-[1-[[1-[3-[(2-chlorophenyl)-prop-2-enylsulfamoyl]benzoyl]-5,5-dimethylpiperidin-3-yl]amino]-1-oxopent-4-en-2-yl]carbamate is C=CCC(NC(=O)OC(C)(C)C)C(=O)NC1CN(C(=O)c2cccc(S(=O)(=O)N(CC=C)c3ccccc3Cl)c2)CC(C)(C)C1.

What is the InChIKey of tert-butyl N-[1-[[1-[3-[(2-chlorophenyl)-prop-2-enylsulfamoyl]benzoyl]-5,5-dimethylpiperidin-3-yl]amino]-1-oxopent-4-en-2-yl]carbamate?

The InChIKey is HEPRBJGXLVOSFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H43ClN4O6S/c1-8-13-27(36-31(41)44-32(3,4)5)29(39)35-24-20-33(6,7)22-37(21-24)30(40)23-14-12-15-25(19-23)45(42,43)38(18-9-2)28-17-11-10-16-26(28)34/h8-12,14-17,19,24,27H,1-2,13,18,20-22H2,3-7H3,(H,35,39)(H,36,41).

What are the key properties of tert-butyl N-[1-[[1-[3-[(2-chlorophenyl)-prop-2-enylsulfamoyl]benzoyl]-5,5-dimethylpiperidin-3-yl]amino]-1-oxopent-4-en-2-yl]carbamate?

tert-butyl N-[1-[[1-[3-[(2-chlorophenyl)-prop-2-enylsulfamoyl]benzoyl]-5,5-dimethylpiperidin-3-yl]amino]-1-oxopent-4-en-2-yl]carbamate has a molecular weight of 659.25 g/mol, XLogP of 5.55, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[1-[[1-[3-[(2-chlorophenyl)-prop-2-enylsulfamoyl]benzoyl]-5,5-dimethylpiperidin-3-yl]amino]-1-oxopent-4-en-2-yl]carbamate is sourced from PubChem (CID 139015708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).