ethyl 2-(benzenesulfonamido)-3-[[2-[1-(4-cyanophenyl)piperidin-4-yl]acetyl]amino]propanoate

C25H30N4O5S — CID 54129813

IUPACethyl 2-(benzenesulfonamido)-3-[[2-[1-(4-cyanophenyl)piperidin-4-yl]acetyl]amino]propanoate
SMILESCCOC(=O)C(CNC(=O)CC1CCN(c2ccc(C#N)cc2)CC1)NS(=O)(=O)c1ccccc1
InChIInChI=1S/C25H30N4O5S/c1-2-34-25(31)23(28-35(32,33)22-6-4-3-5-7-22)18-27-24(30)16-19-12-14-29(15-13-19)21-10-8-20(17-26)9-11-21/h3-11,19,23,28H,2,12-16,18H2,1H3,(H,27,30)
InChIKeyNTOBVCUNMWVGOE-UHFFFAOYSA-N
MW498.61 g/mol
LogP2.19
Rot. Bonds10

About ethyl 2-(benzenesulfonamido)-3-[[2-[1-(4-cyanophenyl)piperidin-4-yl]acetyl]amino]propanoate

ethyl 2-(benzenesulfonamido)-3-[[2-[1-(4-cyanophenyl)piperidin-4-yl]acetyl]amino]propanoate (PubChem CID 54129813) has the molecular formula C25H30N4O5S and a molecular weight of 498.61 g/mol. Its IUPAC name is ethyl 2-(benzenesulfonamido)-3-[[2-[1-(4-cyanophenyl)piperidin-4-yl]acetyl]amino]propanoate.

Molecular Properties

Compound Nameethyl 2-(benzenesulfonamido)-3-[[2-[1-(4-cyanophenyl)piperidin-4-yl]acetyl]amino]propanoate
PubChem CID54129813
Molecular FormulaC25H30N4O5S
Molecular Weight498.61 g/mol
Exact Mass498.19
IUPAC Nameethyl 2-(benzenesulfonamido)-3-[[2-[1-(4-cyanophenyl)piperidin-4-yl]acetyl]amino]propanoate
SMILESCCOC(=O)C(CNC(=O)CC1CCN(c2ccc(C#N)cc2)CC1)NS(=O)(=O)c1ccccc1
InChIInChI=1S/C25H30N4O5S/c1-2-34-25(31)23(28-35(32,33)22-6-4-3-5-7-22)18-27-24(30)16-19-12-14-29(15-13-19)21-10-8-20(17-26)9-11-21/h3-11,19,23,28H,2,12-16,18H2,1H3,(H,27,30)
InChIKeyNTOBVCUNMWVGOE-UHFFFAOYSA-N
XLogP2.19
TPSA128.60 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.61
LogP ≤ 52.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

2-[1-(4-cyanophenyl)piperidin-4-yl]-N-(2,2-difluoroethyl)acetamide
CID 175649231
ethyl (2S)-2-(benzenesulfonamido)-3-[[2-[4-[4-(N-ethoxycarbonylcarbamimidoyl)phenyl]-2-oxopiperazin-1-yl]acetyl]amino]propanoate
CID 154053435
propan-2-yl (2S)-2-(benzenesulfonamido)-3-[4-(4-cyanophenoxy)butanoylamino]propanoate
CID 139808553
N-[1-[4-(4-cyanophenyl)-1,4-diazepan-1-yl]-4-methylsulfanyl-1-oxobutan-2-yl]benzenesulfonamide
CID 55720622
benzyl 4-[2-[[3-[[2-(benzenesulfonamido)-3-ethoxy-3-oxopropyl]amino]-3-oxopropyl]amino]-2-oxoethoxy]piperidine-1-carboxylate
CID 54569348
ethyl (2S)-3-amino-2-(benzenesulfonamido)propanoate;hydrochloride
CID 18664309
(2R)-2-(benzenesulfonamido)-3-(4-cyanophenyl)propanoic acid
CID 1491108
(2S)-2-[[1-(4-cyanophenyl)piperidin-4-yl]amino]hexanoic acid
CID 122044649
methyl 3-[[2-[(E)-(4-cyanophenyl)methylideneamino]oxyacetyl]amino]-2-[(3-methylphenyl)sulfonylamino]propanoate
CID 18369650
tert-butyl (2S)-2-(benzenesulfonamido)-3-[[3-[4-[(pyrimidin-2-ylamino)methyl]piperidin-1-yl]benzoyl]amino]propanoate
CID 131737965
tert-butyl 4-[[2-[[(2S)-2-(benzenesulfonamido)-3-ethoxy-3-oxopropyl]carbamoyl]-3-bromo-1H-indol-5-yl]oxymethyl]piperidine-1-carboxylate
CID 10580633
methyl 3-[3-[(E)-(4-cyanophenyl)methylideneamino]oxypropanoylamino]-2-[(3-methylphenyl)sulfonylamino]propanoate
CID 18369654

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(benzenesulfonamido)-3-[[2-[1-(4-cyanophenyl)piperidin-4-yl]acetyl]amino]propanoate?
The IUPAC name of ethyl 2-(benzenesulfonamido)-3-[[2-[1-(4-cyanophenyl)piperidin-4-yl]acetyl]amino]propanoate (CID 54129813) is ethyl 2-(benzenesulfonamido)-3-[[2-[1-(4-cyanophenyl)piperidin-4-yl]acetyl]amino]propanoate.
What is the SMILES notation for ethyl 2-(benzenesulfonamido)-3-[[2-[1-(4-cyanophenyl)piperidin-4-yl]acetyl]amino]propanoate?
The canonical SMILES for ethyl 2-(benzenesulfonamido)-3-[[2-[1-(4-cyanophenyl)piperidin-4-yl]acetyl]amino]propanoate is CCOC(=O)C(CNC(=O)CC1CCN(c2ccc(C#N)cc2)CC1)NS(=O)(=O)c1ccccc1.
What is the InChIKey of ethyl 2-(benzenesulfonamido)-3-[[2-[1-(4-cyanophenyl)piperidin-4-yl]acetyl]amino]propanoate?
The InChIKey is NTOBVCUNMWVGOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30N4O5S/c1-2-34-25(31)23(28-35(32,33)22-6-4-3-5-7-22)18-27-24(30)16-19-12-14-29(15-13-19)21-10-8-20(17-26)9-11-21/h3-11,19,23,28H,2,12-16,18H2,1H3,(H,27,30).
What are the key properties of ethyl 2-(benzenesulfonamido)-3-[[2-[1-(4-cyanophenyl)piperidin-4-yl]acetyl]amino]propanoate?
ethyl 2-(benzenesulfonamido)-3-[[2-[1-(4-cyanophenyl)piperidin-4-yl]acetyl]amino]propanoate has a molecular weight of 498.61 g/mol, XLogP of 2.19, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(benzenesulfonamido)-3-[[2-[1-(4-cyanophenyl)piperidin-4-yl]acetyl]amino]propanoate is sourced from PubChem (CID 54129813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).