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

C26H35N3O5S — CID 46110456

IUPACethyl 1-[4-(2-methylpropanoylamino)-2-(1-phenylethylsulfamoyl)phenyl]piperidine-3-carboxylate
SMILESCCOC(=O)C1CCCN(c2ccc(NC(=O)C(C)C)cc2S(=O)(=O)NC(C)c2ccccc2)C1
InChIInChI=1S/C26H35N3O5S/c1-5-34-26(31)21-12-9-15-29(17-21)23-14-13-22(27-25(30)18(2)3)16-24(23)35(32,33)28-19(4)20-10-7-6-8-11-20/h6-8,10-11,13-14,16,18-19,21,28H,5,9,12,15,17H2,1-4H3,(H,27,30)
InChIKeyFBTDCUJGSFCQFM-UHFFFAOYSA-N
MW501.65 g/mol
LogP4.10
Rot. Bonds9

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

ethyl 1-[4-(2-methylpropanoylamino)-2-(1-phenylethylsulfamoyl)phenyl]piperidine-3-carboxylate (PubChem CID 46110456) has the molecular formula C26H35N3O5S and a molecular weight of 501.65 g/mol. Its IUPAC name is ethyl 1-[4-(2-methylpropanoylamino)-2-(1-phenylethylsulfamoyl)phenyl]piperidine-3-carboxylate.

Molecular Properties

Compound Nameethyl 1-[4-(2-methylpropanoylamino)-2-(1-phenylethylsulfamoyl)phenyl]piperidine-3-carboxylate
PubChem CID46110456
Molecular FormulaC26H35N3O5S
Molecular Weight501.65 g/mol
Exact Mass501.23
IUPAC Nameethyl 1-[4-(2-methylpropanoylamino)-2-(1-phenylethylsulfamoyl)phenyl]piperidine-3-carboxylate
SMILESCCOC(=O)C1CCCN(c2ccc(NC(=O)C(C)C)cc2S(=O)(=O)NC(C)c2ccccc2)C1
InChIInChI=1S/C26H35N3O5S/c1-5-34-26(31)21-12-9-15-29(17-21)23-14-13-22(27-25(30)18(2)3)16-24(23)35(32,33)28-19(4)20-10-7-6-8-11-20/h6-8,10-11,13-14,16,18-19,21,28H,5,9,12,15,17H2,1-4H3,(H,27,30)
InChIKeyFBTDCUJGSFCQFM-UHFFFAOYSA-N
XLogP4.10
TPSA104.81 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500501.65
LogP ≤ 54.10
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-[(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 1-[4-(cyclopropanecarbonylamino)-2-(1-phenylethylsulfamoyl)phenyl]piperidine-3-carboxylate
CID 46110458
ethyl (3S)-1-[4-(cyclohexanecarbonylamino)-2-[[(1S)-1-phenylethyl]sulfamoyl]phenyl]piperidine-3-carboxylate
CID 98410166
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 (3R)-1-[4-(3-cyclopentylpropanoylamino)-2-[[(1R)-1-phenylethyl]sulfamoyl]phenyl]piperidine-3-carboxylate
CID 98640098
ethyl 1-[4-[(4-bromobenzoyl)amino]-2-(1-phenylethylsulfamoyl)phenyl]piperidine-3-carboxylate
CID 46110471
ethyl (3S)-1-[4-(1,3-benzodioxole-5-carbonylamino)-2-[[(1S)-1-phenylethyl]sulfamoyl]phenyl]piperidine-3-carboxylate
CID 98417359
N-[4-[4-(4-methoxyphenyl)piperazin-1-yl]-3-[[(1R)-1-phenylethyl]sulfamoyl]phenyl]-2-methylpropanamide
CID 98197924
1-[4-[(2-chloroacetyl)amino]-2-[[(1R)-1-phenylethyl]sulfamoyl]phenyl]piperidine-4-carboxamide
CID 93018894
1-[4-[(2-phenoxyacetyl)amino]-2-(1-phenylethylsulfamoyl)phenyl]piperidine-4-carboxamide
CID 42882175

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[4-(2-methylpropanoylamino)-2-(1-phenylethylsulfamoyl)phenyl]piperidine-3-carboxylate?
The IUPAC name of ethyl 1-[4-(2-methylpropanoylamino)-2-(1-phenylethylsulfamoyl)phenyl]piperidine-3-carboxylate (CID 46110456) is ethyl 1-[4-(2-methylpropanoylamino)-2-(1-phenylethylsulfamoyl)phenyl]piperidine-3-carboxylate.
What is the SMILES notation for ethyl 1-[4-(2-methylpropanoylamino)-2-(1-phenylethylsulfamoyl)phenyl]piperidine-3-carboxylate?
The canonical SMILES for ethyl 1-[4-(2-methylpropanoylamino)-2-(1-phenylethylsulfamoyl)phenyl]piperidine-3-carboxylate is CCOC(=O)C1CCCN(c2ccc(NC(=O)C(C)C)cc2S(=O)(=O)NC(C)c2ccccc2)C1.
What is the InChIKey of ethyl 1-[4-(2-methylpropanoylamino)-2-(1-phenylethylsulfamoyl)phenyl]piperidine-3-carboxylate?
The InChIKey is FBTDCUJGSFCQFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H35N3O5S/c1-5-34-26(31)21-12-9-15-29(17-21)23-14-13-22(27-25(30)18(2)3)16-24(23)35(32,33)28-19(4)20-10-7-6-8-11-20/h6-8,10-11,13-14,16,18-19,21,28H,5,9,12,15,17H2,1-4H3,(H,27,30).
What are the key properties of ethyl 1-[4-(2-methylpropanoylamino)-2-(1-phenylethylsulfamoyl)phenyl]piperidine-3-carboxylate?
ethyl 1-[4-(2-methylpropanoylamino)-2-(1-phenylethylsulfamoyl)phenyl]piperidine-3-carboxylate has a molecular weight of 501.65 g/mol, XLogP of 4.10, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[4-(2-methylpropanoylamino)-2-(1-phenylethylsulfamoyl)phenyl]piperidine-3-carboxylate is sourced from PubChem (CID 46110456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).