tert-butyl N-[[6-[4-(6-chloronaphthalen-2-yl)sulfonylpiperazine-1-carbonyl]-5,6,7,8-tetrahydronaphthalen-2-yl]methyl]carbamate

C31H36ClN3O5S — CID 22710865

About tert-butyl N-[[6-[4-(6-chloronaphthalen-2-yl)sulfonylpiperazine-1-carbonyl]-5,6,7,8-tetrahydronaphthalen-2-yl]methyl]carbamate

tert-butyl N-[[6-[4-(6-chloronaphthalen-2-yl)sulfonylpiperazine-1-carbonyl]-5,6,7,8-tetrahydronaphthalen-2-yl]methyl]carbamate (PubChem CID 22710865) has the molecular formula C31H36ClN3O5S and a molecular weight of 598.17 g/mol. Its IUPAC name is tert-butyl N-[[6-[4-(6-chloronaphthalen-2-yl)sulfonylpiperazine-1-carbonyl]-5,6,7,8-tetrahydronaphthalen-2-yl]methyl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[[6-[4-(6-chloronaphthalen-2-yl)sulfonylpiperazine-1-carbonyl]-5,6,7,8-tetrahydronaphthalen-2-yl]methyl]carbamate
• PubChem CID: 22710865
• Molecular Formula: C31H36ClN3O5S
• Molecular Weight: 598.17 g/mol
• Exact Mass: 597.21
• IUPAC Name: tert-butyl N-[[6-[4-(6-chloronaphthalen-2-yl)sulfonylpiperazine-1-carbonyl]-5,6,7,8-tetrahydronaphthalen-2-yl]methyl]carbamate
• SMILES: CC(C)(C)OC(=O)NCc1ccc2c(c1)CCC(C(=O)N1CCN(S(=O)(=O)c3ccc4cc(Cl)ccc4c3)CC1)C2
• InChI: InChI=1S/C31H36ClN3O5S/c1-31(2,3)40-30(37)33-20-21-4-5-23-17-26(7-6-22(23)16-21)29(36)34-12-14-35(15-13-34)41(38,39)28-11-9-24-18-27(32)10-8-25(24)19-28/h4-5,8-11,16,18-19,26H,6-7,12-15,17,20H2,1-3H3,(H,33,37)
• InChIKey: GHBABVDHXICCKM-UHFFFAOYSA-N
• XLogP: 5.16
• TPSA: 96.02 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	598.17
LogP ≤ 5	5.16
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[[6-[4-(6-chloronaphthalen-2-yl)sulfonylpiperazine-1-carbonyl]-5,6,7,8-tetrahydronaphthalen-2-yl]methyl]carbamate?

The IUPAC name of tert-butyl N-[[6-[4-(6-chloronaphthalen-2-yl)sulfonylpiperazine-1-carbonyl]-5,6,7,8-tetrahydronaphthalen-2-yl]methyl]carbamate (CID 22710865) is tert-butyl N-[[6-[4-(6-chloronaphthalen-2-yl)sulfonylpiperazine-1-carbonyl]-5,6,7,8-tetrahydronaphthalen-2-yl]methyl]carbamate.

What is the SMILES notation for tert-butyl N-[[6-[4-(6-chloronaphthalen-2-yl)sulfonylpiperazine-1-carbonyl]-5,6,7,8-tetrahydronaphthalen-2-yl]methyl]carbamate?

The canonical SMILES for tert-butyl N-[[6-[4-(6-chloronaphthalen-2-yl)sulfonylpiperazine-1-carbonyl]-5,6,7,8-tetrahydronaphthalen-2-yl]methyl]carbamate is CC(C)(C)OC(=O)NCc1ccc2c(c1)CCC(C(=O)N1CCN(S(=O)(=O)c3ccc4cc(Cl)ccc4c3)CC1)C2.

What is the InChIKey of tert-butyl N-[[6-[4-(6-chloronaphthalen-2-yl)sulfonylpiperazine-1-carbonyl]-5,6,7,8-tetrahydronaphthalen-2-yl]methyl]carbamate?

The InChIKey is GHBABVDHXICCKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H36ClN3O5S/c1-31(2,3)40-30(37)33-20-21-4-5-23-17-26(7-6-22(23)16-21)29(36)34-12-14-35(15-13-34)41(38,39)28-11-9-24-18-27(32)10-8-25(24)19-28/h4-5,8-11,16,18-19,26H,6-7,12-15,17,20H2,1-3H3,(H,33,37).

What are the key properties of tert-butyl N-[[6-[4-(6-chloronaphthalen-2-yl)sulfonylpiperazine-1-carbonyl]-5,6,7,8-tetrahydronaphthalen-2-yl]methyl]carbamate?

tert-butyl N-[[6-[4-(6-chloronaphthalen-2-yl)sulfonylpiperazine-1-carbonyl]-5,6,7,8-tetrahydronaphthalen-2-yl]methyl]carbamate has a molecular weight of 598.17 g/mol, XLogP of 5.16, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[[6-[4-(6-chloronaphthalen-2-yl)sulfonylpiperazine-1-carbonyl]-5,6,7,8-tetrahydronaphthalen-2-yl]methyl]carbamate is sourced from PubChem (CID 22710865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).