ethyl 1-[4-[(3-methoxybenzoyl)amino]-2-(1,2,3,4-tetrahydronaphthalen-1-ylsulfamoyl)phenyl]piperidine-4-carboxylate

C32H37N3O6S — CID 46110443

IUPACethyl 1-[4-[(3-methoxybenzoyl)amino]-2-(1,2,3,4-tetrahydronaphthalen-1-ylsulfamoyl)phenyl]piperidine-4-carboxylate
SMILESCCOC(=O)C1CCN(c2ccc(NC(=O)c3cccc(OC)c3)cc2S(=O)(=O)NC2CCCc3ccccc32)CC1
InChIInChI=1S/C32H37N3O6S/c1-3-41-32(37)23-16-18-35(19-17-23)29-15-14-25(33-31(36)24-10-6-11-26(20-24)40-2)21-30(29)42(38,39)34-28-13-7-9-22-8-4-5-12-27(22)28/h4-6,8,10-12,14-15,20-21,23,28,34H,3,7,9,13,16-19H2,1-2H3,(H,33,36)
InChIKeyIHYHTYWCCXASBE-UHFFFAOYSA-N
MW591.73 g/mol
LogP5.08
Rot. Bonds9

About ethyl 1-[4-[(3-methoxybenzoyl)amino]-2-(1,2,3,4-tetrahydronaphthalen-1-ylsulfamoyl)phenyl]piperidine-4-carboxylate

ethyl 1-[4-[(3-methoxybenzoyl)amino]-2-(1,2,3,4-tetrahydronaphthalen-1-ylsulfamoyl)phenyl]piperidine-4-carboxylate (PubChem CID 46110443) has the molecular formula C32H37N3O6S and a molecular weight of 591.73 g/mol. Its IUPAC name is ethyl 1-[4-[(3-methoxybenzoyl)amino]-2-(1,2,3,4-tetrahydronaphthalen-1-ylsulfamoyl)phenyl]piperidine-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-[4-[(3-methoxybenzoyl)amino]-2-(1,2,3,4-tetrahydronaphthalen-1-ylsulfamoyl)phenyl]piperidine-4-carboxylate
PubChem CID46110443
Molecular FormulaC32H37N3O6S
Molecular Weight591.73 g/mol
Exact Mass591.24
IUPAC Nameethyl 1-[4-[(3-methoxybenzoyl)amino]-2-(1,2,3,4-tetrahydronaphthalen-1-ylsulfamoyl)phenyl]piperidine-4-carboxylate
SMILESCCOC(=O)C1CCN(c2ccc(NC(=O)c3cccc(OC)c3)cc2S(=O)(=O)NC2CCCc3ccccc32)CC1
InChIInChI=1S/C32H37N3O6S/c1-3-41-32(37)23-16-18-35(19-17-23)29-15-14-25(33-31(36)24-10-6-11-26(20-24)40-2)21-30(29)42(38,39)34-28-13-7-9-22-8-4-5-12-27(22)28/h4-6,8,10-12,14-15,20-21,23,28,34H,3,7,9,13,16-19H2,1-2H3,(H,33,36)
InChIKeyIHYHTYWCCXASBE-UHFFFAOYSA-N
XLogP5.08
TPSA114.04 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500591.73
LogP ≤ 55.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 1-[4-[(3-methoxybenzoyl)amino]-2-(1,2,3,4-tetrahydronaphthalen-1-ylsulfamoyl)phenyl]piperidine-4-carboxylate?
The IUPAC name of ethyl 1-[4-[(3-methoxybenzoyl)amino]-2-(1,2,3,4-tetrahydronaphthalen-1-ylsulfamoyl)phenyl]piperidine-4-carboxylate (CID 46110443) is ethyl 1-[4-[(3-methoxybenzoyl)amino]-2-(1,2,3,4-tetrahydronaphthalen-1-ylsulfamoyl)phenyl]piperidine-4-carboxylate.
What is the SMILES notation for ethyl 1-[4-[(3-methoxybenzoyl)amino]-2-(1,2,3,4-tetrahydronaphthalen-1-ylsulfamoyl)phenyl]piperidine-4-carboxylate?
The canonical SMILES for ethyl 1-[4-[(3-methoxybenzoyl)amino]-2-(1,2,3,4-tetrahydronaphthalen-1-ylsulfamoyl)phenyl]piperidine-4-carboxylate is CCOC(=O)C1CCN(c2ccc(NC(=O)c3cccc(OC)c3)cc2S(=O)(=O)NC2CCCc3ccccc32)CC1.
What is the InChIKey of ethyl 1-[4-[(3-methoxybenzoyl)amino]-2-(1,2,3,4-tetrahydronaphthalen-1-ylsulfamoyl)phenyl]piperidine-4-carboxylate?
The InChIKey is IHYHTYWCCXASBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H37N3O6S/c1-3-41-32(37)23-16-18-35(19-17-23)29-15-14-25(33-31(36)24-10-6-11-26(20-24)40-2)21-30(29)42(38,39)34-28-13-7-9-22-8-4-5-12-27(22)28/h4-6,8,10-12,14-15,20-21,23,28,34H,3,7,9,13,16-19H2,1-2H3,(H,33,36).
What are the key properties of ethyl 1-[4-[(3-methoxybenzoyl)amino]-2-(1,2,3,4-tetrahydronaphthalen-1-ylsulfamoyl)phenyl]piperidine-4-carboxylate?
ethyl 1-[4-[(3-methoxybenzoyl)amino]-2-(1,2,3,4-tetrahydronaphthalen-1-ylsulfamoyl)phenyl]piperidine-4-carboxylate has a molecular weight of 591.73 g/mol, XLogP of 5.08, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[4-[(3-methoxybenzoyl)amino]-2-(1,2,3,4-tetrahydronaphthalen-1-ylsulfamoyl)phenyl]piperidine-4-carboxylate is sourced from PubChem (CID 46110443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).