ethyl 3-[2-(naphthalen-2-ylsulfonylamino)-3-(1-pyridin-4-ylpiperidine-4-carbonyl)pyrrol-2-yl]propanoate

C30H32N4O5S — CID 56987930

IUPACethyl 3-[2-(naphthalen-2-ylsulfonylamino)-3-(1-pyridin-4-ylpiperidine-4-carbonyl)pyrrol-2-yl]propanoate
SMILESCCOC(=O)CCC1(NS(=O)(=O)c2ccc3ccccc3c2)N=CC=C1C(=O)C1CCN(c2ccncc2)CC1
InChIInChI=1S/C30H32N4O5S/c1-2-39-28(35)9-15-30(33-40(37,38)26-8-7-22-5-3-4-6-24(22)21-26)27(12-18-32-30)29(36)23-13-19-34(20-14-23)25-10-16-31-17-11-25/h3-8,10-12,16-18,21,23,33H,2,9,13-15,19-20H2,1H3
InChIKeyKSIZDRLPLUASSE-UHFFFAOYSA-N
MW560.68 g/mol
LogP4.05
Rot. Bonds10

About ethyl 3-[2-(naphthalen-2-ylsulfonylamino)-3-(1-pyridin-4-ylpiperidine-4-carbonyl)pyrrol-2-yl]propanoate

ethyl 3-[2-(naphthalen-2-ylsulfonylamino)-3-(1-pyridin-4-ylpiperidine-4-carbonyl)pyrrol-2-yl]propanoate (PubChem CID 56987930) has the molecular formula C30H32N4O5S and a molecular weight of 560.68 g/mol. Its IUPAC name is ethyl 3-[2-(naphthalen-2-ylsulfonylamino)-3-(1-pyridin-4-ylpiperidine-4-carbonyl)pyrrol-2-yl]propanoate.

Molecular Properties

Compound Nameethyl 3-[2-(naphthalen-2-ylsulfonylamino)-3-(1-pyridin-4-ylpiperidine-4-carbonyl)pyrrol-2-yl]propanoate
PubChem CID56987930
Molecular FormulaC30H32N4O5S
Molecular Weight560.68 g/mol
Exact Mass560.21
IUPAC Nameethyl 3-[2-(naphthalen-2-ylsulfonylamino)-3-(1-pyridin-4-ylpiperidine-4-carbonyl)pyrrol-2-yl]propanoate
SMILESCCOC(=O)CCC1(NS(=O)(=O)c2ccc3ccccc3c2)N=CC=C1C(=O)C1CCN(c2ccncc2)CC1
InChIInChI=1S/C30H32N4O5S/c1-2-39-28(35)9-15-30(33-40(37,38)26-8-7-22-5-3-4-6-24(22)21-26)27(12-18-32-30)29(36)23-13-19-34(20-14-23)25-10-16-31-17-11-25/h3-8,10-12,16-18,21,23,33H,2,9,13-15,19-20H2,1H3
InChIKeyKSIZDRLPLUASSE-UHFFFAOYSA-N
XLogP4.05
TPSA118.03 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500560.68
LogP ≤ 54.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze ethyl 3-[2-(naphthalen-2-ylsulfonylamino)-3-(1-pyridin-4-ylpiperidine-4-carbonyl)pyrrol-2-yl]propanoate with MolForge

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Related Compounds

ethyl 2-[[2-(naphthalen-2-ylsulfonylamino)acetyl]amino]-3-[(1-pyridin-4-ylpiperidine-4-carbonyl)amino]propanoate
CID 22721782
[2-(hydroxymethyl)-4-naphthalen-2-ylsulfonylpiperazin-1-yl]-(1-pyridin-4-ylpiperidin-4-yl)methanone
CID 22721908
ethyl 4-[(naphthalen-2-ylsulfonylamino)methyl]cyclohexane-1-carboxylate
CID 155295839
2-(naphthalen-2-ylsulfonylamino)-N-[3-[1-(piperidine-1-carbonyl)-3-(1-pyridin-4-ylpiperidine-4-carbonyl)pyrrol-2-yl]propyl]acetamide
CID 57064607
3-methyl-N-[(1-pyridin-4-ylpiperidin-4-yl)methyl]benzenesulfonamide
CID 86263506
ethyl 5-(4-pyridin-4-ylpiperazin-1-yl)pentanoate
CID 21462657
2-(naphthalen-2-ylsulfonylamino)-N-[2-[2-(1-pyrimidin-4-ylpiperidine-4-carbonyl)pyrrol-2-yl]ethyl]acetamide
CID 57306602
ethyl 1-[(2S)-2-(naphthalen-2-ylsulfonylamino)-4-oxo-4-phenylmethoxybutanoyl]piperidine-4-carboxylate
CID 10460272
ethyl 3-oxo-3-[4-(8-pyridin-4-yl-2,8-diazaspiro[4.5]decane-2-carbonyl)piperidin-1-yl]propanoate
CID 59047326
4-methyl-N-[(1-pyridin-4-ylpiperidin-4-yl)methyl]benzenesulfonamide
CID 121108130
(E)-3-naphthalen-2-yl-N-[(1-pyridin-4-ylpiperidin-4-yl)methyl]prop-2-enamide
CID 166217284
N-[[1-(4,6-dimethylpyrimidin-2-yl)piperidin-4-yl]methyl]naphthalene-2-sulfonamide
CID 126468259

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[2-(naphthalen-2-ylsulfonylamino)-3-(1-pyridin-4-ylpiperidine-4-carbonyl)pyrrol-2-yl]propanoate?
The IUPAC name of ethyl 3-[2-(naphthalen-2-ylsulfonylamino)-3-(1-pyridin-4-ylpiperidine-4-carbonyl)pyrrol-2-yl]propanoate (CID 56987930) is ethyl 3-[2-(naphthalen-2-ylsulfonylamino)-3-(1-pyridin-4-ylpiperidine-4-carbonyl)pyrrol-2-yl]propanoate.
What is the SMILES notation for ethyl 3-[2-(naphthalen-2-ylsulfonylamino)-3-(1-pyridin-4-ylpiperidine-4-carbonyl)pyrrol-2-yl]propanoate?
The canonical SMILES for ethyl 3-[2-(naphthalen-2-ylsulfonylamino)-3-(1-pyridin-4-ylpiperidine-4-carbonyl)pyrrol-2-yl]propanoate is CCOC(=O)CCC1(NS(=O)(=O)c2ccc3ccccc3c2)N=CC=C1C(=O)C1CCN(c2ccncc2)CC1.
What is the InChIKey of ethyl 3-[2-(naphthalen-2-ylsulfonylamino)-3-(1-pyridin-4-ylpiperidine-4-carbonyl)pyrrol-2-yl]propanoate?
The InChIKey is KSIZDRLPLUASSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H32N4O5S/c1-2-39-28(35)9-15-30(33-40(37,38)26-8-7-22-5-3-4-6-24(22)21-26)27(12-18-32-30)29(36)23-13-19-34(20-14-23)25-10-16-31-17-11-25/h3-8,10-12,16-18,21,23,33H,2,9,13-15,19-20H2,1H3.
What are the key properties of ethyl 3-[2-(naphthalen-2-ylsulfonylamino)-3-(1-pyridin-4-ylpiperidine-4-carbonyl)pyrrol-2-yl]propanoate?
ethyl 3-[2-(naphthalen-2-ylsulfonylamino)-3-(1-pyridin-4-ylpiperidine-4-carbonyl)pyrrol-2-yl]propanoate has a molecular weight of 560.68 g/mol, XLogP of 4.05, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[2-(naphthalen-2-ylsulfonylamino)-3-(1-pyridin-4-ylpiperidine-4-carbonyl)pyrrol-2-yl]propanoate is sourced from PubChem (CID 56987930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).