tert-butyl N-[4-[2-[4-(6-chloronaphthalen-2-yl)sulfonylpiperazin-1-yl]-2-oxoethyl]piperidine-3-carboximidoyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate

C32H44ClN5O7S — CID 70277639

About tert-butyl N-[4-[2-[4-(6-chloronaphthalen-2-yl)sulfonylpiperazin-1-yl]-2-oxoethyl]piperidine-3-carboximidoyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate

tert-butyl N-[4-[2-[4-(6-chloronaphthalen-2-yl)sulfonylpiperazin-1-yl]-2-oxoethyl]piperidine-3-carboximidoyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate (PubChem CID 70277639) has the molecular formula C32H44ClN5O7S and a molecular weight of 678.25 g/mol. Its IUPAC name is tert-butyl N-[4-[2-[4-(6-chloronaphthalen-2-yl)sulfonylpiperazin-1-yl]-2-oxoethyl]piperidine-3-carboximidoyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[4-[2-[4-(6-chloronaphthalen-2-yl)sulfonylpiperazin-1-yl]-2-oxoethyl]piperidine-3-carboximidoyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
• PubChem CID: 70277639
• Molecular Formula: C32H44ClN5O7S
• Molecular Weight: 678.25 g/mol
• Exact Mass: 677.26
• IUPAC Name: tert-butyl N-[4-[2-[4-(6-chloronaphthalen-2-yl)sulfonylpiperazin-1-yl]-2-oxoethyl]piperidine-3-carboximidoyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
• SMILES: [H]/N=C(/C1CNCCC1CC(=O)N1CCN(S(=O)(=O)c2ccc3cc(Cl)ccc3c2)CC1)N(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C
• InChI: InChI=1S/C32H44ClN5O7S/c1-31(2,3)44-29(40)38(30(41)45-32(4,5)6)28(34)26-20-35-12-11-23(26)19-27(39)36-13-15-37(16-14-36)46(42,43)25-10-8-21-17-24(33)9-7-22(21)18-25/h7-10,17-18,23,26,34-35H,11-16,19-20H2,1-6H3/b34-28-
• InChIKey: KDXSVVCQDGAXCW-BFYITVNDSA-N
• XLogP: 5.09
• TPSA: 149.41 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	678.25
LogP ≤ 5	5.09
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[4-[2-[4-(6-chloronaphthalen-2-yl)sulfonylpiperazin-1-yl]-2-oxoethyl]piperidine-3-carboximidoyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate?

The IUPAC name of tert-butyl N-[4-[2-[4-(6-chloronaphthalen-2-yl)sulfonylpiperazin-1-yl]-2-oxoethyl]piperidine-3-carboximidoyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate (CID 70277639) is tert-butyl N-[4-[2-[4-(6-chloronaphthalen-2-yl)sulfonylpiperazin-1-yl]-2-oxoethyl]piperidine-3-carboximidoyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate.

What is the SMILES notation for tert-butyl N-[4-[2-[4-(6-chloronaphthalen-2-yl)sulfonylpiperazin-1-yl]-2-oxoethyl]piperidine-3-carboximidoyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate?

The canonical SMILES for tert-butyl N-[4-[2-[4-(6-chloronaphthalen-2-yl)sulfonylpiperazin-1-yl]-2-oxoethyl]piperidine-3-carboximidoyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate is [H]/N=C(/C1CNCCC1CC(=O)N1CCN(S(=O)(=O)c2ccc3cc(Cl)ccc3c2)CC1)N(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C.

What is the InChIKey of tert-butyl N-[4-[2-[4-(6-chloronaphthalen-2-yl)sulfonylpiperazin-1-yl]-2-oxoethyl]piperidine-3-carboximidoyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate?

The InChIKey is KDXSVVCQDGAXCW-BFYITVNDSA-N. The full InChI is InChI=1S/C32H44ClN5O7S/c1-31(2,3)44-29(40)38(30(41)45-32(4,5)6)28(34)26-20-35-12-11-23(26)19-27(39)36-13-15-37(16-14-36)46(42,43)25-10-8-21-17-24(33)9-7-22(21)18-25/h7-10,17-18,23,26,34-35H,11-16,19-20H2,1-6H3/b34-28-.

What are the key properties of tert-butyl N-[4-[2-[4-(6-chloronaphthalen-2-yl)sulfonylpiperazin-1-yl]-2-oxoethyl]piperidine-3-carboximidoyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate?

tert-butyl N-[4-[2-[4-(6-chloronaphthalen-2-yl)sulfonylpiperazin-1-yl]-2-oxoethyl]piperidine-3-carboximidoyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate has a molecular weight of 678.25 g/mol, XLogP of 5.09, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[4-[2-[4-(6-chloronaphthalen-2-yl)sulfonylpiperazin-1-yl]-2-oxoethyl]piperidine-3-carboximidoyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate is sourced from PubChem (CID 70277639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).