ethyl 1-(1-methyl-4-pyrrolidin-1-ylsulfonylpyrrole-2-carbonyl)piperidine-4-carboxylate

C18H27N3O5S — CID 22518965

IUPACethyl 1-(1-methyl-4-pyrrolidin-1-ylsulfonylpyrrole-2-carbonyl)piperidine-4-carboxylate
SMILESCCOC(=O)C1CCN(C(=O)c2cc(S(=O)(=O)N3CCCC3)cn2C)CC1
InChIInChI=1S/C18H27N3O5S/c1-3-26-18(23)14-6-10-20(11-7-14)17(22)16-12-15(13-19(16)2)27(24,25)21-8-4-5-9-21/h12-14H,3-11H2,1-2H3
InChIKeyMMAWGWQVVLOWCK-UHFFFAOYSA-N
MW397.50 g/mol
LogP1.22
Rot. Bonds5

About ethyl 1-(1-methyl-4-pyrrolidin-1-ylsulfonylpyrrole-2-carbonyl)piperidine-4-carboxylate

ethyl 1-(1-methyl-4-pyrrolidin-1-ylsulfonylpyrrole-2-carbonyl)piperidine-4-carboxylate (PubChem CID 22518965) has the molecular formula C18H27N3O5S and a molecular weight of 397.50 g/mol. Its IUPAC name is ethyl 1-(1-methyl-4-pyrrolidin-1-ylsulfonylpyrrole-2-carbonyl)piperidine-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-(1-methyl-4-pyrrolidin-1-ylsulfonylpyrrole-2-carbonyl)piperidine-4-carboxylate
PubChem CID22518965
Molecular FormulaC18H27N3O5S
Molecular Weight397.50 g/mol
Exact Mass397.17
IUPAC Nameethyl 1-(1-methyl-4-pyrrolidin-1-ylsulfonylpyrrole-2-carbonyl)piperidine-4-carboxylate
SMILESCCOC(=O)C1CCN(C(=O)c2cc(S(=O)(=O)N3CCCC3)cn2C)CC1
InChIInChI=1S/C18H27N3O5S/c1-3-26-18(23)14-6-10-20(11-7-14)17(22)16-12-15(13-19(16)2)27(24,25)21-8-4-5-9-21/h12-14H,3-11H2,1-2H3
InChIKeyMMAWGWQVVLOWCK-UHFFFAOYSA-N
XLogP1.22
TPSA88.92 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.50
LogP ≤ 51.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

[4-(methylaminomethyl)piperidin-1-yl]-(1-methyl-4-piperidin-1-ylsulfonylpyrrol-2-yl)methanone;hydrochloride
CID 119543393
ethyl 1-(2-methyl-5-piperidin-1-ylsulfonylbenzoyl)piperidine-4-carboxylate
CID 4151785
ethyl 1-[4-(azepan-1-ylsulfonyl)phenyl]sulfonylpiperidine-4-carboxylate
CID 1167102
N,N-diethyl-2-[4-(1-methyl-4-pyrrolidin-1-ylsulfonylpyrrole-2-carbonyl)piperazin-1-yl]acetamide
CID 55452089
N-[1-(1-methyl-4-piperidin-1-ylsulfonylpyrrole-2-carbonyl)piperidin-4-yl]benzenesulfonamide
CID 55634692
[4-(adamantane-1-carbonyl)piperazin-1-yl]-(1-methyl-4-pyrrolidin-1-ylsulfonylpyrrol-2-yl)methanone
CID 55474104
ethyl 1-(3-methylphenyl)sulfonylpiperidine-4-carboxylate
CID 3816303
ethyl 1-[5-(4-piperidin-1-ylsulfonylphenyl)-1,3,4-oxadiazole-2-carbonyl]piperidine-4-carboxylate
CID 50837293
N-(2-methylphenyl)-1-[1-methyl-5-(piperidine-1-carbonyl)pyrrol-3-yl]sulfonylpiperidine-4-carboxamide
CID 53031086
N-(3-ethylphenyl)-1-[1-methyl-5-(piperidine-1-carbonyl)pyrrol-3-yl]sulfonylpiperidine-4-carboxamide
CID 50822108
N-(4-methyl-2-pyridinyl)-1-[1-methyl-5-(pyrrolidine-1-carbonyl)pyrrol-3-yl]sulfonylpiperidine-4-carboxamide
CID 53103203
ethyl 1-(2-ethylpyrazole-3-carbonyl)piperidine-4-carboxylate
CID 35763507

Frequently Asked Questions

What is the IUPAC name of ethyl 1-(1-methyl-4-pyrrolidin-1-ylsulfonylpyrrole-2-carbonyl)piperidine-4-carboxylate?
The IUPAC name of ethyl 1-(1-methyl-4-pyrrolidin-1-ylsulfonylpyrrole-2-carbonyl)piperidine-4-carboxylate (CID 22518965) is ethyl 1-(1-methyl-4-pyrrolidin-1-ylsulfonylpyrrole-2-carbonyl)piperidine-4-carboxylate.
What is the SMILES notation for ethyl 1-(1-methyl-4-pyrrolidin-1-ylsulfonylpyrrole-2-carbonyl)piperidine-4-carboxylate?
The canonical SMILES for ethyl 1-(1-methyl-4-pyrrolidin-1-ylsulfonylpyrrole-2-carbonyl)piperidine-4-carboxylate is CCOC(=O)C1CCN(C(=O)c2cc(S(=O)(=O)N3CCCC3)cn2C)CC1.
What is the InChIKey of ethyl 1-(1-methyl-4-pyrrolidin-1-ylsulfonylpyrrole-2-carbonyl)piperidine-4-carboxylate?
The InChIKey is MMAWGWQVVLOWCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27N3O5S/c1-3-26-18(23)14-6-10-20(11-7-14)17(22)16-12-15(13-19(16)2)27(24,25)21-8-4-5-9-21/h12-14H,3-11H2,1-2H3.
What are the key properties of ethyl 1-(1-methyl-4-pyrrolidin-1-ylsulfonylpyrrole-2-carbonyl)piperidine-4-carboxylate?
ethyl 1-(1-methyl-4-pyrrolidin-1-ylsulfonylpyrrole-2-carbonyl)piperidine-4-carboxylate has a molecular weight of 397.50 g/mol, XLogP of 1.22, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-(1-methyl-4-pyrrolidin-1-ylsulfonylpyrrole-2-carbonyl)piperidine-4-carboxylate is sourced from PubChem (CID 22518965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).