[4-(2-ethylpiperidin-1-yl)sulfonyl-1,5-dimethylpyrrol-2-yl]-pyrrolidin-1-ylmethanone

C18H29N3O3S — CID 53068605

IUPAC[4-(2-ethylpiperidin-1-yl)sulfonyl-1,5-dimethylpyrrol-2-yl]-pyrrolidin-1-ylmethanone
SMILESCCC1CCCCN1S(=O)(=O)c1cc(C(=O)N2CCCC2)n(C)c1C
InChIInChI=1S/C18H29N3O3S/c1-4-15-9-5-6-12-21(15)25(23,24)17-13-16(19(3)14(17)2)18(22)20-10-7-8-11-20/h13,15H,4-12H2,1-3H3
InChIKeyJYOZZEDIQOQXQC-UHFFFAOYSA-N
MW367.52 g/mol
LogP2.52
Rot. Bonds4

About [4-(2-ethylpiperidin-1-yl)sulfonyl-1,5-dimethylpyrrol-2-yl]-pyrrolidin-1-ylmethanone

[4-(2-ethylpiperidin-1-yl)sulfonyl-1,5-dimethylpyrrol-2-yl]-pyrrolidin-1-ylmethanone (PubChem CID 53068605) has the molecular formula C18H29N3O3S and a molecular weight of 367.52 g/mol. Its IUPAC name is [4-(2-ethylpiperidin-1-yl)sulfonyl-1,5-dimethylpyrrol-2-yl]-pyrrolidin-1-ylmethanone.

Molecular Properties

Compound Name[4-(2-ethylpiperidin-1-yl)sulfonyl-1,5-dimethylpyrrol-2-yl]-pyrrolidin-1-ylmethanone
PubChem CID53068605
Molecular FormulaC18H29N3O3S
Molecular Weight367.52 g/mol
Exact Mass367.19
IUPAC Name[4-(2-ethylpiperidin-1-yl)sulfonyl-1,5-dimethylpyrrol-2-yl]-pyrrolidin-1-ylmethanone
SMILESCCC1CCCCN1S(=O)(=O)c1cc(C(=O)N2CCCC2)n(C)c1C
InChIInChI=1S/C18H29N3O3S/c1-4-15-9-5-6-12-21(15)25(23,24)17-13-16(19(3)14(17)2)18(22)20-10-7-8-11-20/h13,15H,4-12H2,1-3H3
InChIKeyJYOZZEDIQOQXQC-UHFFFAOYSA-N
XLogP2.52
TPSA62.62 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.52
LogP ≤ 52.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 4-[(2R)-2-ethylpiperidin-1-yl]sulfonyl-1,5-dimethylpyrrole-2-carboxylate
CID 95068801
[2-[4-[(2R)-2-ethylpiperidin-1-yl]sulfonyl-1,5-dimethylpyrrol-2-yl]-4-methyl-1,3-thiazol-5-yl]-piperidin-1-ylmethanone
CID 93061503
[2-[4-[(2R)-2-ethylpiperidin-1-yl]sulfonyl-1,5-dimethylpyrrol-2-yl]-4-methyl-1,3-thiazol-5-yl]-morpholin-4-ylmethanone
CID 95086900
[3-(2-ethylpiperidin-1-yl)sulfonylphenyl]-pyrrolidin-1-ylmethanone
CID 47952525
3-(2-ethylpyrrolidin-1-yl)sulfonyl-4,5-dimethylbenzoic acid
CID 60973394
(1,5-dimethyl-4-morpholin-4-ylsulfonylpyrrol-2-yl)-piperidin-1-ylmethanone
CID 53068726
4-chloro-3-[(2R)-2-ethylpiperidin-1-yl]sulfonylbenzoic acid
CID 93267676
3-(2-ethylpyrrolidin-1-yl)sulfonyl-4-methylbenzoic acid
CID 60973510
2-ethyl-1-(1-ethyl-5-methylpyrazol-4-yl)sulfonylpiperidine
CID 19682814
5-bromo-4-(2-ethylpiperidin-1-yl)sulfonylthiophene-2-carboxylic acid
CID 43266325
1-[5-(chloromethyl)-2-methylfuran-3-yl]sulfonyl-2-ethylazepane
CID 104692858
[5-bromo-4-(2-ethylazepan-1-yl)sulfonylfuran-2-yl]methanol
CID 104692787

Frequently Asked Questions

What is the IUPAC name of [4-(2-ethylpiperidin-1-yl)sulfonyl-1,5-dimethylpyrrol-2-yl]-pyrrolidin-1-ylmethanone?
The IUPAC name of [4-(2-ethylpiperidin-1-yl)sulfonyl-1,5-dimethylpyrrol-2-yl]-pyrrolidin-1-ylmethanone (CID 53068605) is [4-(2-ethylpiperidin-1-yl)sulfonyl-1,5-dimethylpyrrol-2-yl]-pyrrolidin-1-ylmethanone.
What is the SMILES notation for [4-(2-ethylpiperidin-1-yl)sulfonyl-1,5-dimethylpyrrol-2-yl]-pyrrolidin-1-ylmethanone?
The canonical SMILES for [4-(2-ethylpiperidin-1-yl)sulfonyl-1,5-dimethylpyrrol-2-yl]-pyrrolidin-1-ylmethanone is CCC1CCCCN1S(=O)(=O)c1cc(C(=O)N2CCCC2)n(C)c1C.
What is the InChIKey of [4-(2-ethylpiperidin-1-yl)sulfonyl-1,5-dimethylpyrrol-2-yl]-pyrrolidin-1-ylmethanone?
The InChIKey is JYOZZEDIQOQXQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H29N3O3S/c1-4-15-9-5-6-12-21(15)25(23,24)17-13-16(19(3)14(17)2)18(22)20-10-7-8-11-20/h13,15H,4-12H2,1-3H3.
What are the key properties of [4-(2-ethylpiperidin-1-yl)sulfonyl-1,5-dimethylpyrrol-2-yl]-pyrrolidin-1-ylmethanone?
[4-(2-ethylpiperidin-1-yl)sulfonyl-1,5-dimethylpyrrol-2-yl]-pyrrolidin-1-ylmethanone has a molecular weight of 367.52 g/mol, XLogP of 2.52, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(2-ethylpiperidin-1-yl)sulfonyl-1,5-dimethylpyrrol-2-yl]-pyrrolidin-1-ylmethanone is sourced from PubChem (CID 53068605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).