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

C30H34ClN3O5S — CID 99729573

IUPACethyl (3R)-1-[4-[[(2S)-2-chloro-2-phenylacetyl]amino]-2-[[(1S)-1-phenylethyl]sulfamoyl]phenyl]piperidine-3-carboxylate
SMILESCCOC(=O)[C@@H]1CCCN(c2ccc(NC(=O)[C@@H](Cl)c3ccccc3)cc2S(=O)(=O)N[C@@H](C)c2ccccc2)C1
InChIInChI=1S/C30H34ClN3O5S/c1-3-39-30(36)24-15-10-18-34(20-24)26-17-16-25(32-29(35)28(31)23-13-8-5-9-14-23)19-27(26)40(37,38)33-21(2)22-11-6-4-7-12-22/h4-9,11-14,16-17,19,21,24,28,33H,3,10,15,18,20H2,1-2H3,(H,32,35)/t21-,24+,28-/m0/s1
InChIKeyPHPIJWJXDIZVDV-YBZFOXLFSA-N
MW584.14 g/mol
LogP5.42
Rot. Bonds10

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

ethyl (3R)-1-[4-[[(2S)-2-chloro-2-phenylacetyl]amino]-2-[[(1S)-1-phenylethyl]sulfamoyl]phenyl]piperidine-3-carboxylate (PubChem CID 99729573) has the molecular formula C30H34ClN3O5S and a molecular weight of 584.14 g/mol. Its IUPAC name is ethyl (3R)-1-[4-[[(2S)-2-chloro-2-phenylacetyl]amino]-2-[[(1S)-1-phenylethyl]sulfamoyl]phenyl]piperidine-3-carboxylate.

Molecular Properties

Compound Nameethyl (3R)-1-[4-[[(2S)-2-chloro-2-phenylacetyl]amino]-2-[[(1S)-1-phenylethyl]sulfamoyl]phenyl]piperidine-3-carboxylate
PubChem CID99729573
Molecular FormulaC30H34ClN3O5S
Molecular Weight584.14 g/mol
Exact Mass583.19
IUPAC Nameethyl (3R)-1-[4-[[(2S)-2-chloro-2-phenylacetyl]amino]-2-[[(1S)-1-phenylethyl]sulfamoyl]phenyl]piperidine-3-carboxylate
SMILESCCOC(=O)[C@@H]1CCCN(c2ccc(NC(=O)[C@@H](Cl)c3ccccc3)cc2S(=O)(=O)N[C@@H](C)c2ccccc2)C1
InChIInChI=1S/C30H34ClN3O5S/c1-3-39-30(36)24-15-10-18-34(20-24)26-17-16-25(32-29(35)28(31)23-13-8-5-9-14-23)19-27(26)40(37,38)33-21(2)22-11-6-4-7-12-22/h4-9,11-14,16-17,19,21,24,28,33H,3,10,15,18,20H2,1-2H3,(H,32,35)/t21-,24+,28-/m0/s1
InChIKeyPHPIJWJXDIZVDV-YBZFOXLFSA-N
XLogP5.42
TPSA104.81 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500584.14
LogP ≤ 55.42
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'}

Analyze ethyl (3R)-1-[4-[[(2S)-2-chloro-2-phenylacetyl]amino]-2-[[(1S)-1-phenylethyl]sulfamoyl]phenyl]piperidine-3-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

ethyl (3S)-1-[4-[(2,2-dichloroacetyl)amino]-2-[[(1R)-1-phenylethyl]sulfamoyl]phenyl]piperidine-3-carboxylate
CID 98640065
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
5-acetamido-2-[(3S)-3-ethoxycarbonylpiperidin-1-yl]benzoic acid
CID 94083645
1-[4-[(2-phenoxyacetyl)amino]-2-(1-phenylethylsulfamoyl)phenyl]piperidine-4-carboxamide
CID 42882175

Frequently Asked Questions

What is the IUPAC name of ethyl (3R)-1-[4-[[(2S)-2-chloro-2-phenylacetyl]amino]-2-[[(1S)-1-phenylethyl]sulfamoyl]phenyl]piperidine-3-carboxylate?
The IUPAC name of ethyl (3R)-1-[4-[[(2S)-2-chloro-2-phenylacetyl]amino]-2-[[(1S)-1-phenylethyl]sulfamoyl]phenyl]piperidine-3-carboxylate (CID 99729573) is ethyl (3R)-1-[4-[[(2S)-2-chloro-2-phenylacetyl]amino]-2-[[(1S)-1-phenylethyl]sulfamoyl]phenyl]piperidine-3-carboxylate.
What is the SMILES notation for ethyl (3R)-1-[4-[[(2S)-2-chloro-2-phenylacetyl]amino]-2-[[(1S)-1-phenylethyl]sulfamoyl]phenyl]piperidine-3-carboxylate?
The canonical SMILES for ethyl (3R)-1-[4-[[(2S)-2-chloro-2-phenylacetyl]amino]-2-[[(1S)-1-phenylethyl]sulfamoyl]phenyl]piperidine-3-carboxylate is CCOC(=O)[C@@H]1CCCN(c2ccc(NC(=O)[C@@H](Cl)c3ccccc3)cc2S(=O)(=O)N[C@@H](C)c2ccccc2)C1.
What is the InChIKey of ethyl (3R)-1-[4-[[(2S)-2-chloro-2-phenylacetyl]amino]-2-[[(1S)-1-phenylethyl]sulfamoyl]phenyl]piperidine-3-carboxylate?
The InChIKey is PHPIJWJXDIZVDV-YBZFOXLFSA-N. The full InChI is InChI=1S/C30H34ClN3O5S/c1-3-39-30(36)24-15-10-18-34(20-24)26-17-16-25(32-29(35)28(31)23-13-8-5-9-14-23)19-27(26)40(37,38)33-21(2)22-11-6-4-7-12-22/h4-9,11-14,16-17,19,21,24,28,33H,3,10,15,18,20H2,1-2H3,(H,32,35)/t21-,24+,28-/m0/s1.
What are the key properties of ethyl (3R)-1-[4-[[(2S)-2-chloro-2-phenylacetyl]amino]-2-[[(1S)-1-phenylethyl]sulfamoyl]phenyl]piperidine-3-carboxylate?
ethyl (3R)-1-[4-[[(2S)-2-chloro-2-phenylacetyl]amino]-2-[[(1S)-1-phenylethyl]sulfamoyl]phenyl]piperidine-3-carboxylate has a molecular weight of 584.14 g/mol, XLogP of 5.42, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3R)-1-[4-[[(2S)-2-chloro-2-phenylacetyl]amino]-2-[[(1S)-1-phenylethyl]sulfamoyl]phenyl]piperidine-3-carboxylate is sourced from PubChem (CID 99729573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).