ethyl 1-[4-[(4-bromobenzoyl)amino]-2-(1-phenylethylsulfamoyl)phenyl]piperidine-3-carboxylate

C29H32BrN3O5S — CID 46110471

IUPACethyl 1-[4-[(4-bromobenzoyl)amino]-2-(1-phenylethylsulfamoyl)phenyl]piperidine-3-carboxylate
SMILESCCOC(=O)C1CCCN(c2ccc(NC(=O)c3ccc(Br)cc3)cc2S(=O)(=O)NC(C)c2ccccc2)C1
InChIInChI=1S/C29H32BrN3O5S/c1-3-38-29(35)23-10-7-17-33(19-23)26-16-15-25(31-28(34)22-11-13-24(30)14-12-22)18-27(26)39(36,37)32-20(2)21-8-5-4-6-9-21/h4-6,8-9,11-16,18,20,23,32H,3,7,10,17,19H2,1-2H3,(H,31,34)
InChIKeyUSOJKPMYNSZBLM-UHFFFAOYSA-N
MW614.56 g/mol
LogP5.52
Rot. Bonds9

About ethyl 1-[4-[(4-bromobenzoyl)amino]-2-(1-phenylethylsulfamoyl)phenyl]piperidine-3-carboxylate

ethyl 1-[4-[(4-bromobenzoyl)amino]-2-(1-phenylethylsulfamoyl)phenyl]piperidine-3-carboxylate (PubChem CID 46110471) has the molecular formula C29H32BrN3O5S and a molecular weight of 614.56 g/mol. Its IUPAC name is ethyl 1-[4-[(4-bromobenzoyl)amino]-2-(1-phenylethylsulfamoyl)phenyl]piperidine-3-carboxylate.

Molecular Properties

Compound Nameethyl 1-[4-[(4-bromobenzoyl)amino]-2-(1-phenylethylsulfamoyl)phenyl]piperidine-3-carboxylate
PubChem CID46110471
Molecular FormulaC29H32BrN3O5S
Molecular Weight614.56 g/mol
Exact Mass613.12
IUPAC Nameethyl 1-[4-[(4-bromobenzoyl)amino]-2-(1-phenylethylsulfamoyl)phenyl]piperidine-3-carboxylate
SMILESCCOC(=O)C1CCCN(c2ccc(NC(=O)c3ccc(Br)cc3)cc2S(=O)(=O)NC(C)c2ccccc2)C1
InChIInChI=1S/C29H32BrN3O5S/c1-3-38-29(35)23-10-7-17-33(19-23)26-16-15-25(31-28(34)22-11-13-24(30)14-12-22)18-27(26)39(36,37)32-20(2)21-8-5-4-6-9-21/h4-6,8-9,11-16,18,20,23,32H,3,7,10,17,19H2,1-2H3,(H,31,34)
InChIKeyUSOJKPMYNSZBLM-UHFFFAOYSA-N
XLogP5.52
TPSA104.81 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500614.56
LogP ≤ 55.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

ethyl (3S)-1-[4-[(3-chlorobenzoyl)amino]-2-[[(1S)-1-phenylethyl]sulfamoyl]phenyl]piperidine-3-carboxylate
CID 98410189
ethyl (3S)-1-[4-[(3-chlorobenzoyl)amino]-2-[[(1R)-1-phenylethyl]sulfamoyl]phenyl]piperidine-3-carboxylate
CID 98640087
ethyl (3S)-1-[4-(1,3-benzodioxole-5-carbonylamino)-2-[[(1S)-1-phenylethyl]sulfamoyl]phenyl]piperidine-3-carboxylate
CID 98417359
ethyl 1-[4-(cyclopropanecarbonylamino)-2-(1-phenylethylsulfamoyl)phenyl]piperidine-3-carboxylate
CID 46110458
ethyl 1-[4-(2-methylpropanoylamino)-2-(1-phenylethylsulfamoyl)phenyl]piperidine-3-carboxylate
CID 46110456
ethyl (3S)-1-[4-(cyclohexanecarbonylamino)-2-[[(1S)-1-phenylethyl]sulfamoyl]phenyl]piperidine-3-carboxylate
CID 98410166
ethyl (3S)-1-[4-[(2,2-dichloroacetyl)amino]-2-[[(1R)-1-phenylethyl]sulfamoyl]phenyl]piperidine-3-carboxylate
CID 98640065
ethyl (3R)-1-[4-[[(2S)-2-chloro-2-phenylacetyl]amino]-2-[[(1S)-1-phenylethyl]sulfamoyl]phenyl]piperidine-3-carboxylate
CID 99729573
ethyl (3R)-1-[4-(3-cyclopentylpropanoylamino)-2-[[(1R)-1-phenylethyl]sulfamoyl]phenyl]piperidine-3-carboxylate
CID 98640098
3-[(4-bromobenzoyl)amino]-4-[(3R)-3-ethoxycarbonylpiperidin-1-yl]benzoic acid
CID 95064070
2-[(3S)-3-ethoxycarbonylpiperidin-1-yl]-5-[(4-methylbenzoyl)amino]benzoic acid
CID 94083629
1-[4-[(3,5-dimethoxybenzoyl)amino]-2-(1-phenylethylsulfamoyl)phenyl]piperidine-4-carboxamide
CID 46110555

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[4-[(4-bromobenzoyl)amino]-2-(1-phenylethylsulfamoyl)phenyl]piperidine-3-carboxylate?
The IUPAC name of ethyl 1-[4-[(4-bromobenzoyl)amino]-2-(1-phenylethylsulfamoyl)phenyl]piperidine-3-carboxylate (CID 46110471) is ethyl 1-[4-[(4-bromobenzoyl)amino]-2-(1-phenylethylsulfamoyl)phenyl]piperidine-3-carboxylate.
What is the SMILES notation for ethyl 1-[4-[(4-bromobenzoyl)amino]-2-(1-phenylethylsulfamoyl)phenyl]piperidine-3-carboxylate?
The canonical SMILES for ethyl 1-[4-[(4-bromobenzoyl)amino]-2-(1-phenylethylsulfamoyl)phenyl]piperidine-3-carboxylate is CCOC(=O)C1CCCN(c2ccc(NC(=O)c3ccc(Br)cc3)cc2S(=O)(=O)NC(C)c2ccccc2)C1.
What is the InChIKey of ethyl 1-[4-[(4-bromobenzoyl)amino]-2-(1-phenylethylsulfamoyl)phenyl]piperidine-3-carboxylate?
The InChIKey is USOJKPMYNSZBLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32BrN3O5S/c1-3-38-29(35)23-10-7-17-33(19-23)26-16-15-25(31-28(34)22-11-13-24(30)14-12-22)18-27(26)39(36,37)32-20(2)21-8-5-4-6-9-21/h4-6,8-9,11-16,18,20,23,32H,3,7,10,17,19H2,1-2H3,(H,31,34).
What are the key properties of ethyl 1-[4-[(4-bromobenzoyl)amino]-2-(1-phenylethylsulfamoyl)phenyl]piperidine-3-carboxylate?
ethyl 1-[4-[(4-bromobenzoyl)amino]-2-(1-phenylethylsulfamoyl)phenyl]piperidine-3-carboxylate has a molecular weight of 614.56 g/mol, XLogP of 5.52, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[4-[(4-bromobenzoyl)amino]-2-(1-phenylethylsulfamoyl)phenyl]piperidine-3-carboxylate is sourced from PubChem (CID 46110471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).