ethyl 1-[4-[(2-methylbenzoyl)amino]-2-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]sulfamoyl]phenyl]piperidine-4-carboxylate

C32H37N3O5S — CID 98410178

About ethyl 1-[4-[(2-methylbenzoyl)amino]-2-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]sulfamoyl]phenyl]piperidine-4-carboxylate

ethyl 1-[4-[(2-methylbenzoyl)amino]-2-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]sulfamoyl]phenyl]piperidine-4-carboxylate (PubChem CID 98410178) has the molecular formula C32H37N3O5S and a molecular weight of 575.73 g/mol. Its IUPAC name is ethyl 1-[4-[(2-methylbenzoyl)amino]-2-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]sulfamoyl]phenyl]piperidine-4-carboxylate.

Molecular Properties

• Compound Name: ethyl 1-[4-[(2-methylbenzoyl)amino]-2-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]sulfamoyl]phenyl]piperidine-4-carboxylate
• PubChem CID: 98410178
• Molecular Formula: C32H37N3O5S
• Molecular Weight: 575.73 g/mol
• Exact Mass: 575.25
• IUPAC Name: ethyl 1-[4-[(2-methylbenzoyl)amino]-2-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]sulfamoyl]phenyl]piperidine-4-carboxylate
• SMILES: CCOC(=O)C1CCN(c2ccc(NC(=O)c3ccccc3C)cc2S(=O)(=O)N[C@@H]2CCCc3ccccc32)CC1
• InChI: InChI=1S/C32H37N3O5S/c1-3-40-32(37)24-17-19-35(20-18-24)29-16-15-25(33-31(36)26-12-6-4-9-22(26)2)21-30(29)41(38,39)34-28-14-8-11-23-10-5-7-13-27(23)28/h4-7,9-10,12-13,15-16,21,24,28,34H,3,8,11,14,17-20H2,1-2H3,(H,33,36)/t28-/m1/s1
• InChIKey: VIQQLBKFELTQPR-MUUNZHRXSA-N
• XLogP: 5.38
• TPSA: 104.81 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	575.73
LogP ≤ 5	5.38
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-[(2-methylbenzoyl)amino]-2-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]sulfamoyl]phenyl]piperidine-4-carboxylate?

The IUPAC name of ethyl 1-[4-[(2-methylbenzoyl)amino]-2-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]sulfamoyl]phenyl]piperidine-4-carboxylate (CID 98410178) is ethyl 1-[4-[(2-methylbenzoyl)amino]-2-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]sulfamoyl]phenyl]piperidine-4-carboxylate.

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

The canonical SMILES for ethyl 1-[4-[(2-methylbenzoyl)amino]-2-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]sulfamoyl]phenyl]piperidine-4-carboxylate is CCOC(=O)C1CCN(c2ccc(NC(=O)c3ccccc3C)cc2S(=O)(=O)N[C@@H]2CCCc3ccccc32)CC1.

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

The InChIKey is VIQQLBKFELTQPR-MUUNZHRXSA-N. The full InChI is InChI=1S/C32H37N3O5S/c1-3-40-32(37)24-17-19-35(20-18-24)29-16-15-25(33-31(36)26-12-6-4-9-22(26)2)21-30(29)41(38,39)34-28-14-8-11-23-10-5-7-13-27(23)28/h4-7,9-10,12-13,15-16,21,24,28,34H,3,8,11,14,17-20H2,1-2H3,(H,33,36)/t28-/m1/s1.

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

ethyl 1-[4-[(2-methylbenzoyl)amino]-2-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]sulfamoyl]phenyl]piperidine-4-carboxylate has a molecular weight of 575.73 g/mol, XLogP of 5.38, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 1-[4-[(2-methylbenzoyl)amino]-2-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]sulfamoyl]phenyl]piperidine-4-carboxylate is sourced from PubChem (CID 98410178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).