tert-butyl 4-[(6S)-6-[(3-chlorophenyl)sulfonylamino]-4-methoxy-5,6,7,8-tetrahydronaphthalen-1-yl]piperazine-1-carboxylate

C26H34ClN3O5S — CID 68957834

About tert-butyl 4-[(6S)-6-[(3-chlorophenyl)sulfonylamino]-4-methoxy-5,6,7,8-tetrahydronaphthalen-1-yl]piperazine-1-carboxylate

tert-butyl 4-[(6S)-6-[(3-chlorophenyl)sulfonylamino]-4-methoxy-5,6,7,8-tetrahydronaphthalen-1-yl]piperazine-1-carboxylate (PubChem CID 68957834) has the molecular formula C26H34ClN3O5S and a molecular weight of 536.09 g/mol. Its IUPAC name is tert-butyl 4-[(6S)-6-[(3-chlorophenyl)sulfonylamino]-4-methoxy-5,6,7,8-tetrahydronaphthalen-1-yl]piperazine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 4-[(6S)-6-[(3-chlorophenyl)sulfonylamino]-4-methoxy-5,6,7,8-tetrahydronaphthalen-1-yl]piperazine-1-carboxylate
• PubChem CID: 68957834
• Molecular Formula: C26H34ClN3O5S
• Molecular Weight: 536.09 g/mol
• Exact Mass: 535.19
• IUPAC Name: tert-butyl 4-[(6S)-6-[(3-chlorophenyl)sulfonylamino]-4-methoxy-5,6,7,8-tetrahydronaphthalen-1-yl]piperazine-1-carboxylate
• SMILES: COc1ccc(N2CCN(C(=O)OC(C)(C)C)CC2)c2c1C[C@@H](NS(=O)(=O)c1cccc(Cl)c1)CC2
• InChI: InChI=1S/C26H34ClN3O5S/c1-26(2,3)35-25(31)30-14-12-29(13-15-30)23-10-11-24(34-4)22-17-19(8-9-21(22)23)28-36(32,33)20-7-5-6-18(27)16-20/h5-7,10-11,16,19,28H,8-9,12-15,17H2,1-4H3/t19-/m0/s1
• InChIKey: MNQMIVBHEFVBJW-IBGZPJMESA-N
• XLogP: 4.24
• TPSA: 88.18 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	536.09
LogP ≤ 5	4.24
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[(6S)-6-[(3-chlorophenyl)sulfonylamino]-4-methoxy-5,6,7,8-tetrahydronaphthalen-1-yl]piperazine-1-carboxylate?

The IUPAC name of tert-butyl 4-[(6S)-6-[(3-chlorophenyl)sulfonylamino]-4-methoxy-5,6,7,8-tetrahydronaphthalen-1-yl]piperazine-1-carboxylate (CID 68957834) is tert-butyl 4-[(6S)-6-[(3-chlorophenyl)sulfonylamino]-4-methoxy-5,6,7,8-tetrahydronaphthalen-1-yl]piperazine-1-carboxylate.

What is the SMILES notation for tert-butyl 4-[(6S)-6-[(3-chlorophenyl)sulfonylamino]-4-methoxy-5,6,7,8-tetrahydronaphthalen-1-yl]piperazine-1-carboxylate?

The canonical SMILES for tert-butyl 4-[(6S)-6-[(3-chlorophenyl)sulfonylamino]-4-methoxy-5,6,7,8-tetrahydronaphthalen-1-yl]piperazine-1-carboxylate is COc1ccc(N2CCN(C(=O)OC(C)(C)C)CC2)c2c1C[C@@H](NS(=O)(=O)c1cccc(Cl)c1)CC2.

What is the InChIKey of tert-butyl 4-[(6S)-6-[(3-chlorophenyl)sulfonylamino]-4-methoxy-5,6,7,8-tetrahydronaphthalen-1-yl]piperazine-1-carboxylate?

The InChIKey is MNQMIVBHEFVBJW-IBGZPJMESA-N. The full InChI is InChI=1S/C26H34ClN3O5S/c1-26(2,3)35-25(31)30-14-12-29(13-15-30)23-10-11-24(34-4)22-17-19(8-9-21(22)23)28-36(32,33)20-7-5-6-18(27)16-20/h5-7,10-11,16,19,28H,8-9,12-15,17H2,1-4H3/t19-/m0/s1.

What are the key properties of tert-butyl 4-[(6S)-6-[(3-chlorophenyl)sulfonylamino]-4-methoxy-5,6,7,8-tetrahydronaphthalen-1-yl]piperazine-1-carboxylate?

tert-butyl 4-[(6S)-6-[(3-chlorophenyl)sulfonylamino]-4-methoxy-5,6,7,8-tetrahydronaphthalen-1-yl]piperazine-1-carboxylate has a molecular weight of 536.09 g/mol, XLogP of 4.24, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 4-[(6S)-6-[(3-chlorophenyl)sulfonylamino]-4-methoxy-5,6,7,8-tetrahydronaphthalen-1-yl]piperazine-1-carboxylate is sourced from PubChem (CID 68957834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).