ethyl (3S)-1-[4-[(2,2-dichloroacetyl)amino]-2-[[(1R)-1-phenylethyl]sulfamoyl]phenyl]piperidine-3-carboxylate

C24H29Cl2N3O5S — CID 98640065

IUPACethyl (3S)-1-[4-[(2,2-dichloroacetyl)amino]-2-[[(1R)-1-phenylethyl]sulfamoyl]phenyl]piperidine-3-carboxylate
SMILESCCOC(=O)[C@H]1CCCN(c2ccc(NC(=O)C(Cl)Cl)cc2S(=O)(=O)N[C@H](C)c2ccccc2)C1
InChIInChI=1S/C24H29Cl2N3O5S/c1-3-34-24(31)18-10-7-13-29(15-18)20-12-11-19(27-23(30)22(25)26)14-21(20)35(32,33)28-16(2)17-8-5-4-6-9-17/h4-6,8-9,11-12,14,16,18,22,28H,3,7,10,13,15H2,1-2H3,(H,27,30)/t16-,18+/m1/s1
InChIKeyLHJQNOIUYJQETO-AEFFLSMTSA-N
MW542.49 g/mol
LogP4.25
Rot. Bonds9

About ethyl (3S)-1-[4-[(2,2-dichloroacetyl)amino]-2-[[(1R)-1-phenylethyl]sulfamoyl]phenyl]piperidine-3-carboxylate

ethyl (3S)-1-[4-[(2,2-dichloroacetyl)amino]-2-[[(1R)-1-phenylethyl]sulfamoyl]phenyl]piperidine-3-carboxylate (PubChem CID 98640065) has the molecular formula C24H29Cl2N3O5S and a molecular weight of 542.49 g/mol. Its IUPAC name is ethyl (3S)-1-[4-[(2,2-dichloroacetyl)amino]-2-[[(1R)-1-phenylethyl]sulfamoyl]phenyl]piperidine-3-carboxylate.

Molecular Properties

Compound Nameethyl (3S)-1-[4-[(2,2-dichloroacetyl)amino]-2-[[(1R)-1-phenylethyl]sulfamoyl]phenyl]piperidine-3-carboxylate
PubChem CID98640065
Molecular FormulaC24H29Cl2N3O5S
Molecular Weight542.49 g/mol
Exact Mass541.12
IUPAC Nameethyl (3S)-1-[4-[(2,2-dichloroacetyl)amino]-2-[[(1R)-1-phenylethyl]sulfamoyl]phenyl]piperidine-3-carboxylate
SMILESCCOC(=O)[C@H]1CCCN(c2ccc(NC(=O)C(Cl)Cl)cc2S(=O)(=O)N[C@H](C)c2ccccc2)C1
InChIInChI=1S/C24H29Cl2N3O5S/c1-3-34-24(31)18-10-7-13-29(15-18)20-12-11-19(27-23(30)22(25)26)14-21(20)35(32,33)28-16(2)17-8-5-4-6-9-17/h4-6,8-9,11-12,14,16,18,22,28H,3,7,10,13,15H2,1-2H3,(H,27,30)/t16-,18+/m1/s1
InChIKeyLHJQNOIUYJQETO-AEFFLSMTSA-N
XLogP4.25
TPSA104.81 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500542.49
LogP ≤ 54.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

ethyl (3R)-1-[4-[[(2S)-2-chloro-2-phenylacetyl]amino]-2-[[(1S)-1-phenylethyl]sulfamoyl]phenyl]piperidine-3-carboxylate
CID 99729573
ethyl 1-[4-(2-methylpropanoylamino)-2-(1-phenylethylsulfamoyl)phenyl]piperidine-3-carboxylate
CID 46110456
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
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
5-acetamido-2-[(3S)-3-ethoxycarbonylpiperidin-1-yl]benzoic acid
CID 94083645

Frequently Asked Questions

What is the IUPAC name of ethyl (3S)-1-[4-[(2,2-dichloroacetyl)amino]-2-[[(1R)-1-phenylethyl]sulfamoyl]phenyl]piperidine-3-carboxylate?
The IUPAC name of ethyl (3S)-1-[4-[(2,2-dichloroacetyl)amino]-2-[[(1R)-1-phenylethyl]sulfamoyl]phenyl]piperidine-3-carboxylate (CID 98640065) is ethyl (3S)-1-[4-[(2,2-dichloroacetyl)amino]-2-[[(1R)-1-phenylethyl]sulfamoyl]phenyl]piperidine-3-carboxylate.
What is the SMILES notation for ethyl (3S)-1-[4-[(2,2-dichloroacetyl)amino]-2-[[(1R)-1-phenylethyl]sulfamoyl]phenyl]piperidine-3-carboxylate?
The canonical SMILES for ethyl (3S)-1-[4-[(2,2-dichloroacetyl)amino]-2-[[(1R)-1-phenylethyl]sulfamoyl]phenyl]piperidine-3-carboxylate is CCOC(=O)[C@H]1CCCN(c2ccc(NC(=O)C(Cl)Cl)cc2S(=O)(=O)N[C@H](C)c2ccccc2)C1.
What is the InChIKey of ethyl (3S)-1-[4-[(2,2-dichloroacetyl)amino]-2-[[(1R)-1-phenylethyl]sulfamoyl]phenyl]piperidine-3-carboxylate?
The InChIKey is LHJQNOIUYJQETO-AEFFLSMTSA-N. The full InChI is InChI=1S/C24H29Cl2N3O5S/c1-3-34-24(31)18-10-7-13-29(15-18)20-12-11-19(27-23(30)22(25)26)14-21(20)35(32,33)28-16(2)17-8-5-4-6-9-17/h4-6,8-9,11-12,14,16,18,22,28H,3,7,10,13,15H2,1-2H3,(H,27,30)/t16-,18+/m1/s1.
What are the key properties of ethyl (3S)-1-[4-[(2,2-dichloroacetyl)amino]-2-[[(1R)-1-phenylethyl]sulfamoyl]phenyl]piperidine-3-carboxylate?
ethyl (3S)-1-[4-[(2,2-dichloroacetyl)amino]-2-[[(1R)-1-phenylethyl]sulfamoyl]phenyl]piperidine-3-carboxylate has a molecular weight of 542.49 g/mol, XLogP of 4.25, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3S)-1-[4-[(2,2-dichloroacetyl)amino]-2-[[(1R)-1-phenylethyl]sulfamoyl]phenyl]piperidine-3-carboxylate is sourced from PubChem (CID 98640065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).