ethyl 1-[4-(cyclohexanecarbonylamino)-2-[[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]sulfamoyl]phenyl]piperidine-4-carboxylate

C31H41N3O5S — CID 98410185

About ethyl 1-[4-(cyclohexanecarbonylamino)-2-[[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]sulfamoyl]phenyl]piperidine-4-carboxylate

ethyl 1-[4-(cyclohexanecarbonylamino)-2-[[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]sulfamoyl]phenyl]piperidine-4-carboxylate (PubChem CID 98410185) has the molecular formula C31H41N3O5S and a molecular weight of 567.75 g/mol. Its IUPAC name is ethyl 1-[4-(cyclohexanecarbonylamino)-2-[[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]sulfamoyl]phenyl]piperidine-4-carboxylate.

Molecular Properties

• Compound Name: ethyl 1-[4-(cyclohexanecarbonylamino)-2-[[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]sulfamoyl]phenyl]piperidine-4-carboxylate
• PubChem CID: 98410185
• Molecular Formula: C31H41N3O5S
• Molecular Weight: 567.75 g/mol
• Exact Mass: 567.28
• IUPAC Name: ethyl 1-[4-(cyclohexanecarbonylamino)-2-[[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]sulfamoyl]phenyl]piperidine-4-carboxylate
• SMILES: CCOC(=O)C1CCN(c2ccc(NC(=O)C3CCCCC3)cc2S(=O)(=O)N[C@H]2CCCc3ccccc32)CC1
• InChI: InChI=1S/C31H41N3O5S/c1-2-39-31(36)24-17-19-34(20-18-24)28-16-15-25(32-30(35)23-10-4-3-5-11-23)21-29(28)40(37,38)33-27-14-8-12-22-9-6-7-13-26(22)27/h6-7,9,13,15-16,21,23-24,27,33H,2-5,8,10-12,14,17-20H2,1H3,(H,32,35)/t27-/m0/s1
• InChIKey: ZDTWPSKUFVKWHF-MHZLTWQESA-N
• XLogP: 5.34
• TPSA: 104.81 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	567.75
LogP ≤ 5	5.34
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[4-(cyclohexanecarbonylamino)-2-[[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]sulfamoyl]phenyl]piperidine-4-carboxylate?

The IUPAC name of ethyl 1-[4-(cyclohexanecarbonylamino)-2-[[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]sulfamoyl]phenyl]piperidine-4-carboxylate (CID 98410185) is ethyl 1-[4-(cyclohexanecarbonylamino)-2-[[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]sulfamoyl]phenyl]piperidine-4-carboxylate.

What is the SMILES notation for ethyl 1-[4-(cyclohexanecarbonylamino)-2-[[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]sulfamoyl]phenyl]piperidine-4-carboxylate?

The canonical SMILES for ethyl 1-[4-(cyclohexanecarbonylamino)-2-[[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]sulfamoyl]phenyl]piperidine-4-carboxylate is CCOC(=O)C1CCN(c2ccc(NC(=O)C3CCCCC3)cc2S(=O)(=O)N[C@H]2CCCc3ccccc32)CC1.

What is the InChIKey of ethyl 1-[4-(cyclohexanecarbonylamino)-2-[[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]sulfamoyl]phenyl]piperidine-4-carboxylate?

The InChIKey is ZDTWPSKUFVKWHF-MHZLTWQESA-N. The full InChI is InChI=1S/C31H41N3O5S/c1-2-39-31(36)24-17-19-34(20-18-24)28-16-15-25(32-30(35)23-10-4-3-5-11-23)21-29(28)40(37,38)33-27-14-8-12-22-9-6-7-13-26(22)27/h6-7,9,13,15-16,21,23-24,27,33H,2-5,8,10-12,14,17-20H2,1H3,(H,32,35)/t27-/m0/s1.

What are the key properties of ethyl 1-[4-(cyclohexanecarbonylamino)-2-[[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]sulfamoyl]phenyl]piperidine-4-carboxylate?

ethyl 1-[4-(cyclohexanecarbonylamino)-2-[[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]sulfamoyl]phenyl]piperidine-4-carboxylate has a molecular weight of 567.75 g/mol, XLogP of 5.34, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 1-[4-(cyclohexanecarbonylamino)-2-[[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]sulfamoyl]phenyl]piperidine-4-carboxylate is sourced from PubChem (CID 98410185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).