ethyl (3S)-1-[4-(1,3-benzodioxole-5-carbonylamino)-2-[[(1S)-1-phenylethyl]sulfamoyl]phenyl]piperidine-3-carboxylate

C30H33N3O7S — CID 98417359

IUPACethyl (3S)-1-[4-(1,3-benzodioxole-5-carbonylamino)-2-[[(1S)-1-phenylethyl]sulfamoyl]phenyl]piperidine-3-carboxylate
SMILESCCOC(=O)[C@H]1CCCN(c2ccc(NC(=O)c3ccc4c(c3)OCO4)cc2S(=O)(=O)N[C@@H](C)c2ccccc2)C1
InChIInChI=1S/C30H33N3O7S/c1-3-38-30(35)23-10-7-15-33(18-23)25-13-12-24(31-29(34)22-11-14-26-27(16-22)40-19-39-26)17-28(25)41(36,37)32-20(2)21-8-5-4-6-9-21/h4-6,8-9,11-14,16-17,20,23,32H,3,7,10,15,18-19H2,1-2H3,(H,31,34)/t20-,23-/m0/s1
InChIKeyOGMHPEOPRMRSLJ-REWPJTCUSA-N
MW579.68 g/mol
LogP4.49
Rot. Bonds9

About ethyl (3S)-1-[4-(1,3-benzodioxole-5-carbonylamino)-2-[[(1S)-1-phenylethyl]sulfamoyl]phenyl]piperidine-3-carboxylate

ethyl (3S)-1-[4-(1,3-benzodioxole-5-carbonylamino)-2-[[(1S)-1-phenylethyl]sulfamoyl]phenyl]piperidine-3-carboxylate (PubChem CID 98417359) has the molecular formula C30H33N3O7S and a molecular weight of 579.68 g/mol. Its IUPAC name is ethyl (3S)-1-[4-(1,3-benzodioxole-5-carbonylamino)-2-[[(1S)-1-phenylethyl]sulfamoyl]phenyl]piperidine-3-carboxylate.

Molecular Properties

Compound Nameethyl (3S)-1-[4-(1,3-benzodioxole-5-carbonylamino)-2-[[(1S)-1-phenylethyl]sulfamoyl]phenyl]piperidine-3-carboxylate
PubChem CID98417359
Molecular FormulaC30H33N3O7S
Molecular Weight579.68 g/mol
Exact Mass579.20
IUPAC Nameethyl (3S)-1-[4-(1,3-benzodioxole-5-carbonylamino)-2-[[(1S)-1-phenylethyl]sulfamoyl]phenyl]piperidine-3-carboxylate
SMILESCCOC(=O)[C@H]1CCCN(c2ccc(NC(=O)c3ccc4c(c3)OCO4)cc2S(=O)(=O)N[C@@H](C)c2ccccc2)C1
InChIInChI=1S/C30H33N3O7S/c1-3-38-30(35)23-10-7-15-33(18-23)25-13-12-24(31-29(34)22-11-14-26-27(16-22)40-19-39-26)17-28(25)41(36,37)32-20(2)21-8-5-4-6-9-21/h4-6,8-9,11-14,16-17,20,23,32H,3,7,10,15,18-19H2,1-2H3,(H,31,34)/t20-,23-/m0/s1
InChIKeyOGMHPEOPRMRSLJ-REWPJTCUSA-N
XLogP4.49
TPSA123.27 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500579.68
LogP ≤ 54.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

ethyl 1-[4-[(4-bromobenzoyl)amino]-2-(1-phenylethylsulfamoyl)phenyl]piperidine-3-carboxylate
CID 46110471
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 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-[(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
N-[3-[(2-methoxyphenyl)sulfamoyl]-4-pyrrolidin-1-ylphenyl]-1,3-benzodioxole-5-carboxamide
CID 4845849
1-[4-[(3,5-dimethoxybenzoyl)amino]-2-(1-phenylethylsulfamoyl)phenyl]piperidine-4-carboxamide
CID 46110555
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-(1,3-benzodioxole-5-carbonylamino)-2-[[(1S)-1-phenylethyl]sulfamoyl]phenyl]piperidine-3-carboxylate?
The IUPAC name of ethyl (3S)-1-[4-(1,3-benzodioxole-5-carbonylamino)-2-[[(1S)-1-phenylethyl]sulfamoyl]phenyl]piperidine-3-carboxylate (CID 98417359) is ethyl (3S)-1-[4-(1,3-benzodioxole-5-carbonylamino)-2-[[(1S)-1-phenylethyl]sulfamoyl]phenyl]piperidine-3-carboxylate.
What is the SMILES notation for ethyl (3S)-1-[4-(1,3-benzodioxole-5-carbonylamino)-2-[[(1S)-1-phenylethyl]sulfamoyl]phenyl]piperidine-3-carboxylate?
The canonical SMILES for ethyl (3S)-1-[4-(1,3-benzodioxole-5-carbonylamino)-2-[[(1S)-1-phenylethyl]sulfamoyl]phenyl]piperidine-3-carboxylate is CCOC(=O)[C@H]1CCCN(c2ccc(NC(=O)c3ccc4c(c3)OCO4)cc2S(=O)(=O)N[C@@H](C)c2ccccc2)C1.
What is the InChIKey of ethyl (3S)-1-[4-(1,3-benzodioxole-5-carbonylamino)-2-[[(1S)-1-phenylethyl]sulfamoyl]phenyl]piperidine-3-carboxylate?
The InChIKey is OGMHPEOPRMRSLJ-REWPJTCUSA-N. The full InChI is InChI=1S/C30H33N3O7S/c1-3-38-30(35)23-10-7-15-33(18-23)25-13-12-24(31-29(34)22-11-14-26-27(16-22)40-19-39-26)17-28(25)41(36,37)32-20(2)21-8-5-4-6-9-21/h4-6,8-9,11-14,16-17,20,23,32H,3,7,10,15,18-19H2,1-2H3,(H,31,34)/t20-,23-/m0/s1.
What are the key properties of ethyl (3S)-1-[4-(1,3-benzodioxole-5-carbonylamino)-2-[[(1S)-1-phenylethyl]sulfamoyl]phenyl]piperidine-3-carboxylate?
ethyl (3S)-1-[4-(1,3-benzodioxole-5-carbonylamino)-2-[[(1S)-1-phenylethyl]sulfamoyl]phenyl]piperidine-3-carboxylate has a molecular weight of 579.68 g/mol, XLogP of 4.49, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3S)-1-[4-(1,3-benzodioxole-5-carbonylamino)-2-[[(1S)-1-phenylethyl]sulfamoyl]phenyl]piperidine-3-carboxylate is sourced from PubChem (CID 98417359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).