tert-butyl N-[4-[4-(6-chloronaphthalen-2-yl)sulfonylpiperazine-1-carbonyl]cyclohexyl]-N-(1H-imidazol-2-yl)carbamate

C29H36ClN5O5S — CID 70277569

About tert-butyl N-[4-[4-(6-chloronaphthalen-2-yl)sulfonylpiperazine-1-carbonyl]cyclohexyl]-N-(1H-imidazol-2-yl)carbamate

tert-butyl N-[4-[4-(6-chloronaphthalen-2-yl)sulfonylpiperazine-1-carbonyl]cyclohexyl]-N-(1H-imidazol-2-yl)carbamate (PubChem CID 70277569) has the molecular formula C29H36ClN5O5S and a molecular weight of 602.16 g/mol. Its IUPAC name is tert-butyl N-[4-[4-(6-chloronaphthalen-2-yl)sulfonylpiperazine-1-carbonyl]cyclohexyl]-N-(1H-imidazol-2-yl)carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[4-[4-(6-chloronaphthalen-2-yl)sulfonylpiperazine-1-carbonyl]cyclohexyl]-N-(1H-imidazol-2-yl)carbamate
• PubChem CID: 70277569
• Molecular Formula: C29H36ClN5O5S
• Molecular Weight: 602.16 g/mol
• Exact Mass: 601.21
• IUPAC Name: tert-butyl N-[4-[4-(6-chloronaphthalen-2-yl)sulfonylpiperazine-1-carbonyl]cyclohexyl]-N-(1H-imidazol-2-yl)carbamate
• SMILES: CC(C)(C)OC(=O)N(c1ncc[nH]1)C1CCC(C(=O)N2CCN(S(=O)(=O)c3ccc4cc(Cl)ccc4c3)CC2)CC1
• InChI: InChI=1S/C29H36ClN5O5S/c1-29(2,3)40-28(37)35(27-31-12-13-32-27)24-9-5-20(6-10-24)26(36)33-14-16-34(17-15-33)41(38,39)25-11-7-21-18-23(30)8-4-22(21)19-25/h4,7-8,11-13,18-20,24H,5-6,9-10,14-17H2,1-3H3,(H,31,32)
• InChIKey: MCXRPGRAKNDSOP-UHFFFAOYSA-N
• XLogP: 5.05
• TPSA: 115.91 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	602.16
LogP ≤ 5	5.05
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[4-[4-(6-chloronaphthalen-2-yl)sulfonylpiperazine-1-carbonyl]cyclohexyl]-N-(1H-imidazol-2-yl)carbamate?

The IUPAC name of tert-butyl N-[4-[4-(6-chloronaphthalen-2-yl)sulfonylpiperazine-1-carbonyl]cyclohexyl]-N-(1H-imidazol-2-yl)carbamate (CID 70277569) is tert-butyl N-[4-[4-(6-chloronaphthalen-2-yl)sulfonylpiperazine-1-carbonyl]cyclohexyl]-N-(1H-imidazol-2-yl)carbamate.

What is the SMILES notation for tert-butyl N-[4-[4-(6-chloronaphthalen-2-yl)sulfonylpiperazine-1-carbonyl]cyclohexyl]-N-(1H-imidazol-2-yl)carbamate?

The canonical SMILES for tert-butyl N-[4-[4-(6-chloronaphthalen-2-yl)sulfonylpiperazine-1-carbonyl]cyclohexyl]-N-(1H-imidazol-2-yl)carbamate is CC(C)(C)OC(=O)N(c1ncc[nH]1)C1CCC(C(=O)N2CCN(S(=O)(=O)c3ccc4cc(Cl)ccc4c3)CC2)CC1.

What is the InChIKey of tert-butyl N-[4-[4-(6-chloronaphthalen-2-yl)sulfonylpiperazine-1-carbonyl]cyclohexyl]-N-(1H-imidazol-2-yl)carbamate?

The InChIKey is MCXRPGRAKNDSOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H36ClN5O5S/c1-29(2,3)40-28(37)35(27-31-12-13-32-27)24-9-5-20(6-10-24)26(36)33-14-16-34(17-15-33)41(38,39)25-11-7-21-18-23(30)8-4-22(21)19-25/h4,7-8,11-13,18-20,24H,5-6,9-10,14-17H2,1-3H3,(H,31,32).

What are the key properties of tert-butyl N-[4-[4-(6-chloronaphthalen-2-yl)sulfonylpiperazine-1-carbonyl]cyclohexyl]-N-(1H-imidazol-2-yl)carbamate?

tert-butyl N-[4-[4-(6-chloronaphthalen-2-yl)sulfonylpiperazine-1-carbonyl]cyclohexyl]-N-(1H-imidazol-2-yl)carbamate has a molecular weight of 602.16 g/mol, XLogP of 5.05, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[4-[4-(6-chloronaphthalen-2-yl)sulfonylpiperazine-1-carbonyl]cyclohexyl]-N-(1H-imidazol-2-yl)carbamate is sourced from PubChem (CID 70277569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).