ethyl 1-(4-piperidin-1-ylsulfonyl-1H-pyrrole-2-carbonyl)piperidine-3-carboxylate

C18H27N3O5S — CID 22552057

IUPACethyl 1-(4-piperidin-1-ylsulfonyl-1H-pyrrole-2-carbonyl)piperidine-3-carboxylate
SMILESCCOC(=O)C1CCCN(C(=O)c2cc(S(=O)(=O)N3CCCCC3)c[nH]2)C1
InChIInChI=1S/C18H27N3O5S/c1-2-26-18(23)14-7-6-8-20(13-14)17(22)16-11-15(12-19-16)27(24,25)21-9-4-3-5-10-21/h11-12,14,19H,2-10,13H2,1H3
InChIKeyYXOONNIKZKIHMP-UHFFFAOYSA-N
MW397.50 g/mol
LogP1.60
Rot. Bonds5

About ethyl 1-(4-piperidin-1-ylsulfonyl-1H-pyrrole-2-carbonyl)piperidine-3-carboxylate

ethyl 1-(4-piperidin-1-ylsulfonyl-1H-pyrrole-2-carbonyl)piperidine-3-carboxylate (PubChem CID 22552057) has the molecular formula C18H27N3O5S and a molecular weight of 397.50 g/mol. Its IUPAC name is ethyl 1-(4-piperidin-1-ylsulfonyl-1H-pyrrole-2-carbonyl)piperidine-3-carboxylate.

Molecular Properties

Compound Nameethyl 1-(4-piperidin-1-ylsulfonyl-1H-pyrrole-2-carbonyl)piperidine-3-carboxylate
PubChem CID22552057
Molecular FormulaC18H27N3O5S
Molecular Weight397.50 g/mol
Exact Mass397.17
IUPAC Nameethyl 1-(4-piperidin-1-ylsulfonyl-1H-pyrrole-2-carbonyl)piperidine-3-carboxylate
SMILESCCOC(=O)C1CCCN(C(=O)c2cc(S(=O)(=O)N3CCCCC3)c[nH]2)C1
InChIInChI=1S/C18H27N3O5S/c1-2-26-18(23)14-7-6-8-20(13-14)17(22)16-11-15(12-19-16)27(24,25)21-9-4-3-5-10-21/h11-12,14,19H,2-10,13H2,1H3
InChIKeyYXOONNIKZKIHMP-UHFFFAOYSA-N
XLogP1.60
TPSA99.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.50
LogP ≤ 51.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl 1-(4-acetyl-1H-pyrrole-2-carbonyl)piperidine-3-carboxylate
CID 43409726
piperidin-1-yl-(4-pyrrolidin-1-ylsulfonyl-1H-pyrrol-2-yl)methanone
CID 18108104
1-[[5-(azepane-1-carbonyl)-1H-pyrrol-3-yl]sulfonyl]-N-ethylpiperidine-3-carboxamide
CID 53079224
[(3R)-1-[[5-(azepane-1-carbonyl)-1H-pyrrol-3-yl]sulfonyl]piperidin-3-yl]-(azepan-1-yl)methanone
CID 97044205
[4-(3-methylpiperidin-1-yl)sulfonyl-1H-pyrrol-2-yl]-pyrrolidin-1-ylmethanone
CID 134018876
(3S)-1-[[5-(azepane-1-carbonyl)-1H-pyrrol-3-yl]sulfonyl]-N-cyclopropylpiperidine-3-carboxamide
CID 97044216
ethyl (3S)-1-(4-chloro-3-piperidin-1-ylsulfonylbenzoyl)piperidine-3-carboxylate
CID 42524067
[4-(4-ethylpiperazin-1-yl)sulfonyl-1H-pyrrol-2-yl]-pyrrolidin-1-ylmethanone
CID 134006724
N-(4-methylphenyl)-1-[[5-(piperidine-1-carbonyl)-1H-pyrrol-3-yl]sulfonyl]piperidine-3-carboxamide
CID 53028694
1-[[5-(azepane-1-carbonyl)-1H-pyrrol-3-yl]sulfonyl]-N-[(4-methylphenyl)methyl]piperidine-3-carboxamide
CID 53079217
1-[[5-(azepane-1-carbonyl)-1H-pyrrol-3-yl]sulfonyl]-N-(2-ethylphenyl)piperidine-3-carboxamide
CID 53079210
(3S)-N-cyclopentyl-1-[[5-(piperidine-1-carbonyl)-1H-pyrrol-3-yl]sulfonyl]piperidine-3-carboxamide
CID 93058387

Frequently Asked Questions

What is the IUPAC name of ethyl 1-(4-piperidin-1-ylsulfonyl-1H-pyrrole-2-carbonyl)piperidine-3-carboxylate?
The IUPAC name of ethyl 1-(4-piperidin-1-ylsulfonyl-1H-pyrrole-2-carbonyl)piperidine-3-carboxylate (CID 22552057) is ethyl 1-(4-piperidin-1-ylsulfonyl-1H-pyrrole-2-carbonyl)piperidine-3-carboxylate.
What is the SMILES notation for ethyl 1-(4-piperidin-1-ylsulfonyl-1H-pyrrole-2-carbonyl)piperidine-3-carboxylate?
The canonical SMILES for ethyl 1-(4-piperidin-1-ylsulfonyl-1H-pyrrole-2-carbonyl)piperidine-3-carboxylate is CCOC(=O)C1CCCN(C(=O)c2cc(S(=O)(=O)N3CCCCC3)c[nH]2)C1.
What is the InChIKey of ethyl 1-(4-piperidin-1-ylsulfonyl-1H-pyrrole-2-carbonyl)piperidine-3-carboxylate?
The InChIKey is YXOONNIKZKIHMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27N3O5S/c1-2-26-18(23)14-7-6-8-20(13-14)17(22)16-11-15(12-19-16)27(24,25)21-9-4-3-5-10-21/h11-12,14,19H,2-10,13H2,1H3.
What are the key properties of ethyl 1-(4-piperidin-1-ylsulfonyl-1H-pyrrole-2-carbonyl)piperidine-3-carboxylate?
ethyl 1-(4-piperidin-1-ylsulfonyl-1H-pyrrole-2-carbonyl)piperidine-3-carboxylate has a molecular weight of 397.50 g/mol, XLogP of 1.60, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-(4-piperidin-1-ylsulfonyl-1H-pyrrole-2-carbonyl)piperidine-3-carboxylate is sourced from PubChem (CID 22552057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).