[1-(furan-2-ylmethyl)-2,5-dimethylpyrrol-3-yl]-(4-methylsulfonylpiperazin-1-yl)methanone

C17H23N3O4S — CID 51252292

IUPAC[1-(furan-2-ylmethyl)-2,5-dimethylpyrrol-3-yl]-(4-methylsulfonylpiperazin-1-yl)methanone
SMILESCc1cc(C(=O)N2CCN(S(C)(=O)=O)CC2)c(C)n1Cc1ccco1
InChIInChI=1S/C17H23N3O4S/c1-13-11-16(14(2)20(13)12-15-5-4-10-24-15)17(21)18-6-8-19(9-7-18)25(3,22)23/h4-5,10-11H,6-9,12H2,1-3H3
InChIKeyAEOSBUPWYHUKME-UHFFFAOYSA-N
MW365.46 g/mol
LogP1.46
Rot. Bonds4

About [1-(furan-2-ylmethyl)-2,5-dimethylpyrrol-3-yl]-(4-methylsulfonylpiperazin-1-yl)methanone

[1-(furan-2-ylmethyl)-2,5-dimethylpyrrol-3-yl]-(4-methylsulfonylpiperazin-1-yl)methanone (PubChem CID 51252292) has the molecular formula C17H23N3O4S and a molecular weight of 365.46 g/mol. Its IUPAC name is [1-(furan-2-ylmethyl)-2,5-dimethylpyrrol-3-yl]-(4-methylsulfonylpiperazin-1-yl)methanone.

Molecular Properties

Compound Name[1-(furan-2-ylmethyl)-2,5-dimethylpyrrol-3-yl]-(4-methylsulfonylpiperazin-1-yl)methanone
PubChem CID51252292
Molecular FormulaC17H23N3O4S
Molecular Weight365.46 g/mol
Exact Mass365.14
IUPAC Name[1-(furan-2-ylmethyl)-2,5-dimethylpyrrol-3-yl]-(4-methylsulfonylpiperazin-1-yl)methanone
SMILESCc1cc(C(=O)N2CCN(S(C)(=O)=O)CC2)c(C)n1Cc1ccco1
InChIInChI=1S/C17H23N3O4S/c1-13-11-16(14(2)20(13)12-15-5-4-10-24-15)17(21)18-6-8-19(9-7-18)25(3,22)23/h4-5,10-11H,6-9,12H2,1-3H3
InChIKeyAEOSBUPWYHUKME-UHFFFAOYSA-N
XLogP1.46
TPSA75.76 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.46
LogP ≤ 51.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

4-[1-(furan-2-ylmethyl)-2,5-dimethylpyrrole-3-carbonyl]-N,N-dimethylpiperazine-1-sulfonamide
CID 33007376
[4-(2,3-dichlorophenyl)sulfonylpiperazin-1-yl]-[1-(furan-2-ylmethyl)-2,5-dimethylpyrrol-3-yl]methanone
CID 30715286
1-(furan-2-ylmethyl)-2,5-dimethylpyrrole-3-carboxylate
CID 7129212
methyl 2-(4-chlorophenyl)-2-[4-[1-(furan-2-ylmethyl)-2,5-dimethylpyrrole-3-carbonyl]piperazin-1-yl]acetate
CID 43063634
(2S)-2-(4-acetylpiperazin-1-yl)-1-[1-(furan-2-ylmethyl)-2,5-dimethylpyrrol-3-yl]propan-1-one
CID 9276152
(2,4-dimethylpiperazin-1-yl)-[1-(furan-2-ylmethyl)-2,5-dimethylpyrrol-3-yl]methanone
CID 71877422
[1-(furan-2-ylmethyl)-2,5-dimethylpyrrol-3-yl]-[(3R)-3-methylmorpholin-4-yl]methanone
CID 94151412
[2-[(3R,5R)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl] 1-(furan-2-ylmethyl)-2,5-dimethylpyrrole-3-carboxylate
CID 8731513
1-(furan-2-ylmethyl)-2,5-dimethyl-N-(1-oxo-1-pyrrolidin-1-ylpropan-2-yl)pyrrole-3-carboxamide
CID 51097792
methyl 2-[1-[1-(furan-2-ylmethyl)-2,5-dimethylpyrrole-3-carbonyl]-3-oxopiperazin-2-yl]acetate
CID 43074086
(2,5-dimethyl-1-propan-2-ylpyrrol-3-yl)-(4-methylsulfonylpiperazin-1-yl)methanone
CID 110804556
N-(4-acetamidophenyl)-1-(furan-2-ylmethyl)-2,5-dimethylpyrrole-3-carboxamide
CID 30683396

Frequently Asked Questions

What is the IUPAC name of [1-(furan-2-ylmethyl)-2,5-dimethylpyrrol-3-yl]-(4-methylsulfonylpiperazin-1-yl)methanone?
The IUPAC name of [1-(furan-2-ylmethyl)-2,5-dimethylpyrrol-3-yl]-(4-methylsulfonylpiperazin-1-yl)methanone (CID 51252292) is [1-(furan-2-ylmethyl)-2,5-dimethylpyrrol-3-yl]-(4-methylsulfonylpiperazin-1-yl)methanone.
What is the SMILES notation for [1-(furan-2-ylmethyl)-2,5-dimethylpyrrol-3-yl]-(4-methylsulfonylpiperazin-1-yl)methanone?
The canonical SMILES for [1-(furan-2-ylmethyl)-2,5-dimethylpyrrol-3-yl]-(4-methylsulfonylpiperazin-1-yl)methanone is Cc1cc(C(=O)N2CCN(S(C)(=O)=O)CC2)c(C)n1Cc1ccco1.
What is the InChIKey of [1-(furan-2-ylmethyl)-2,5-dimethylpyrrol-3-yl]-(4-methylsulfonylpiperazin-1-yl)methanone?
The InChIKey is AEOSBUPWYHUKME-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23N3O4S/c1-13-11-16(14(2)20(13)12-15-5-4-10-24-15)17(21)18-6-8-19(9-7-18)25(3,22)23/h4-5,10-11H,6-9,12H2,1-3H3.
What are the key properties of [1-(furan-2-ylmethyl)-2,5-dimethylpyrrol-3-yl]-(4-methylsulfonylpiperazin-1-yl)methanone?
[1-(furan-2-ylmethyl)-2,5-dimethylpyrrol-3-yl]-(4-methylsulfonylpiperazin-1-yl)methanone has a molecular weight of 365.46 g/mol, XLogP of 1.46, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(furan-2-ylmethyl)-2,5-dimethylpyrrol-3-yl]-(4-methylsulfonylpiperazin-1-yl)methanone is sourced from PubChem (CID 51252292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).