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

C29H32ClN3O5S — CID 98640087

IUPACethyl (3S)-1-[4-[(3-chlorobenzoyl)amino]-2-[[(1R)-1-phenylethyl]sulfamoyl]phenyl]piperidine-3-carboxylate
SMILESCCOC(=O)[C@H]1CCCN(c2ccc(NC(=O)c3cccc(Cl)c3)cc2S(=O)(=O)N[C@H](C)c2ccccc2)C1
InChIInChI=1S/C29H32ClN3O5S/c1-3-38-29(35)23-12-8-16-33(19-23)26-15-14-25(31-28(34)22-11-7-13-24(30)17-22)18-27(26)39(36,37)32-20(2)21-9-5-4-6-10-21/h4-7,9-11,13-15,17-18,20,23,32H,3,8,12,16,19H2,1-2H3,(H,31,34)/t20-,23+/m1/s1
InChIKeyVYKXFLVQYZDUQV-OFNKIYASSA-N
MW570.11 g/mol
LogP5.41
Rot. Bonds9

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

ethyl (3S)-1-[4-[(3-chlorobenzoyl)amino]-2-[[(1R)-1-phenylethyl]sulfamoyl]phenyl]piperidine-3-carboxylate (PubChem CID 98640087) has the molecular formula C29H32ClN3O5S and a molecular weight of 570.11 g/mol. Its IUPAC name is ethyl (3S)-1-[4-[(3-chlorobenzoyl)amino]-2-[[(1R)-1-phenylethyl]sulfamoyl]phenyl]piperidine-3-carboxylate.

Molecular Properties

Compound Nameethyl (3S)-1-[4-[(3-chlorobenzoyl)amino]-2-[[(1R)-1-phenylethyl]sulfamoyl]phenyl]piperidine-3-carboxylate
PubChem CID98640087
Molecular FormulaC29H32ClN3O5S
Molecular Weight570.11 g/mol
Exact Mass569.18
IUPAC Nameethyl (3S)-1-[4-[(3-chlorobenzoyl)amino]-2-[[(1R)-1-phenylethyl]sulfamoyl]phenyl]piperidine-3-carboxylate
SMILESCCOC(=O)[C@H]1CCCN(c2ccc(NC(=O)c3cccc(Cl)c3)cc2S(=O)(=O)N[C@H](C)c2ccccc2)C1
InChIInChI=1S/C29H32ClN3O5S/c1-3-38-29(35)23-12-8-16-33(19-23)26-15-14-25(31-28(34)22-11-7-13-24(30)17-22)18-27(26)39(36,37)32-20(2)21-9-5-4-6-10-21/h4-7,9-11,13-15,17-18,20,23,32H,3,8,12,16,19H2,1-2H3,(H,31,34)/t20-,23+/m1/s1
InChIKeyVYKXFLVQYZDUQV-OFNKIYASSA-N
XLogP5.41
TPSA104.81 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500570.11
LogP ≤ 55.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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

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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 1-[4-[(4-bromobenzoyl)amino]-2-(1-phenylethylsulfamoyl)phenyl]piperidine-3-carboxylate
CID 46110471
ethyl 1-[4-(2-methylpropanoylamino)-2-(1-phenylethylsulfamoyl)phenyl]piperidine-3-carboxylate
CID 46110456
ethyl (3S)-1-[4-(1,3-benzodioxole-5-carbonylamino)-2-[[(1S)-1-phenylethyl]sulfamoyl]phenyl]piperidine-3-carboxylate
CID 98417359
ethyl (3S)-1-[4-[(2,2-dichloroacetyl)amino]-2-[[(1R)-1-phenylethyl]sulfamoyl]phenyl]piperidine-3-carboxylate
CID 98640065
ethyl 1-[4-(cyclopropanecarbonylamino)-2-(1-phenylethylsulfamoyl)phenyl]piperidine-3-carboxylate
CID 46110458
ethyl (3R)-1-[4-[[(2S)-2-chloro-2-phenylacetyl]amino]-2-[[(1S)-1-phenylethyl]sulfamoyl]phenyl]piperidine-3-carboxylate
CID 99729573
ethyl (3S)-1-[4-(cyclohexanecarbonylamino)-2-[[(1S)-1-phenylethyl]sulfamoyl]phenyl]piperidine-3-carboxylate
CID 98410166
ethyl (3R)-1-[4-(3-cyclopentylpropanoylamino)-2-[[(1R)-1-phenylethyl]sulfamoyl]phenyl]piperidine-3-carboxylate
CID 98640098
1-[4-[(3,5-dimethoxybenzoyl)amino]-2-(1-phenylethylsulfamoyl)phenyl]piperidine-4-carboxamide
CID 46110555
1-[4-[(2-chloroacetyl)amino]-2-[[(1R)-1-phenylethyl]sulfamoyl]phenyl]piperidine-4-carboxamide
CID 93018894
2-[(3S)-3-ethoxycarbonylpiperidin-1-yl]-5-[(4-methylbenzoyl)amino]benzoic acid
CID 94083629

Frequently Asked Questions

What is the IUPAC name of ethyl (3S)-1-[4-[(3-chlorobenzoyl)amino]-2-[[(1R)-1-phenylethyl]sulfamoyl]phenyl]piperidine-3-carboxylate?
The IUPAC name of ethyl (3S)-1-[4-[(3-chlorobenzoyl)amino]-2-[[(1R)-1-phenylethyl]sulfamoyl]phenyl]piperidine-3-carboxylate (CID 98640087) is ethyl (3S)-1-[4-[(3-chlorobenzoyl)amino]-2-[[(1R)-1-phenylethyl]sulfamoyl]phenyl]piperidine-3-carboxylate.
What is the SMILES notation for ethyl (3S)-1-[4-[(3-chlorobenzoyl)amino]-2-[[(1R)-1-phenylethyl]sulfamoyl]phenyl]piperidine-3-carboxylate?
The canonical SMILES for ethyl (3S)-1-[4-[(3-chlorobenzoyl)amino]-2-[[(1R)-1-phenylethyl]sulfamoyl]phenyl]piperidine-3-carboxylate is CCOC(=O)[C@H]1CCCN(c2ccc(NC(=O)c3cccc(Cl)c3)cc2S(=O)(=O)N[C@H](C)c2ccccc2)C1.
What is the InChIKey of ethyl (3S)-1-[4-[(3-chlorobenzoyl)amino]-2-[[(1R)-1-phenylethyl]sulfamoyl]phenyl]piperidine-3-carboxylate?
The InChIKey is VYKXFLVQYZDUQV-OFNKIYASSA-N. The full InChI is InChI=1S/C29H32ClN3O5S/c1-3-38-29(35)23-12-8-16-33(19-23)26-15-14-25(31-28(34)22-11-7-13-24(30)17-22)18-27(26)39(36,37)32-20(2)21-9-5-4-6-10-21/h4-7,9-11,13-15,17-18,20,23,32H,3,8,12,16,19H2,1-2H3,(H,31,34)/t20-,23+/m1/s1.
What are the key properties of ethyl (3S)-1-[4-[(3-chlorobenzoyl)amino]-2-[[(1R)-1-phenylethyl]sulfamoyl]phenyl]piperidine-3-carboxylate?
ethyl (3S)-1-[4-[(3-chlorobenzoyl)amino]-2-[[(1R)-1-phenylethyl]sulfamoyl]phenyl]piperidine-3-carboxylate has a molecular weight of 570.11 g/mol, XLogP of 5.41, 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-[(3-chlorobenzoyl)amino]-2-[[(1R)-1-phenylethyl]sulfamoyl]phenyl]piperidine-3-carboxylate is sourced from PubChem (CID 98640087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).