[2-bromo-4-(2-methoxyethyl)furo[3,2-b]pyrrol-5-yl]-(4-ethylsulfonylpiperazin-1-yl)methanone

C16H22BrN3O5S — CID 91958848

IUPAC[2-bromo-4-(2-methoxyethyl)furo[3,2-b]pyrrol-5-yl]-(4-ethylsulfonylpiperazin-1-yl)methanone
SMILESCCS(=O)(=O)N1CCN(C(=O)c2cc3oc(Br)cc3n2CCOC)CC1
InChIInChI=1S/C16H22BrN3O5S/c1-3-26(22,23)19-6-4-18(5-7-19)16(21)13-10-14-12(11-15(17)25-14)20(13)8-9-24-2/h10-11H,3-9H2,1-2H3
InChIKeyIELMLAUKMSWFMH-UHFFFAOYSA-N
MW448.34 g/mol
LogP1.75
Rot. Bonds6

About [2-bromo-4-(2-methoxyethyl)furo[3,2-b]pyrrol-5-yl]-(4-ethylsulfonylpiperazin-1-yl)methanone

[2-bromo-4-(2-methoxyethyl)furo[3,2-b]pyrrol-5-yl]-(4-ethylsulfonylpiperazin-1-yl)methanone (PubChem CID 91958848) has the molecular formula C16H22BrN3O5S and a molecular weight of 448.34 g/mol. Its IUPAC name is [2-bromo-4-(2-methoxyethyl)furo[3,2-b]pyrrol-5-yl]-(4-ethylsulfonylpiperazin-1-yl)methanone.

Molecular Properties

Compound Name[2-bromo-4-(2-methoxyethyl)furo[3,2-b]pyrrol-5-yl]-(4-ethylsulfonylpiperazin-1-yl)methanone
PubChem CID91958848
Molecular FormulaC16H22BrN3O5S
Molecular Weight448.34 g/mol
Exact Mass447.05
IUPAC Name[2-bromo-4-(2-methoxyethyl)furo[3,2-b]pyrrol-5-yl]-(4-ethylsulfonylpiperazin-1-yl)methanone
SMILESCCS(=O)(=O)N1CCN(C(=O)c2cc3oc(Br)cc3n2CCOC)CC1
InChIInChI=1S/C16H22BrN3O5S/c1-3-26(22,23)19-6-4-18(5-7-19)16(21)13-10-14-12(11-15(17)25-14)20(13)8-9-24-2/h10-11H,3-9H2,1-2H3
InChIKeyIELMLAUKMSWFMH-UHFFFAOYSA-N
XLogP1.75
TPSA84.99 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.34
LogP ≤ 51.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

azepan-1-yl-[2-bromo-4-(2-methoxyethyl)furo[3,2-b]pyrrol-5-yl]methanone
CID 91958893
ethyl 1-[2-bromo-4-(2-methoxyethyl)furo[3,2-b]pyrrole-5-carbonyl]piperidine-4-carboxylate
CID 91958892
(2-bromo-4-methylfuro[3,2-b]pyrrol-5-yl)-(4-methylsulfonylpiperazin-1-yl)methanone
CID 91958654
(4-benzyl-2-bromofuro[3,2-b]pyrrol-5-yl)-(4-propylpiperazin-1-yl)methanone
CID 91959090
(4-benzylpiperazin-1-yl)-(2-bromo-4-methylfuro[3,2-b]pyrrol-5-yl)methanone
CID 91958676
2-bromo-4-(2-methoxyethyl)-N-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]furo[3,2-b]pyrrole-5-carboxamide
CID 91958793
[2-bromo-4-(2-methoxyethoxy)-1-benzofuran-6-yl]-(4-methylpiperazin-1-yl)methanone
CID 91958184
[2-bromo-4-(2-methoxyethoxy)-1-benzofuran-6-yl]-(4-ethylpiperazin-1-yl)methanone
CID 91958185
(2-bromo-4-prop-2-enylfuro[3,2-b]pyrrol-5-yl)-(3-methylpiperidin-1-yl)methanone
CID 91959016
azepan-1-yl-[2-bromo-4-(2-methoxyethoxy)-1-benzofuran-6-yl]methanone
CID 91958193
(4-ethylsulfonylpiperazin-1-yl)-(2,4,5-trimethylphenyl)methanone
CID 110804694
ethyl 4-[4-[(2-chlorophenyl)methyl]-2-methylfuro[3,2-b]pyrrole-5-carbonyl]piperazine-1-carboxylate
CID 42791658

Frequently Asked Questions

What is the IUPAC name of [2-bromo-4-(2-methoxyethyl)furo[3,2-b]pyrrol-5-yl]-(4-ethylsulfonylpiperazin-1-yl)methanone?
The IUPAC name of [2-bromo-4-(2-methoxyethyl)furo[3,2-b]pyrrol-5-yl]-(4-ethylsulfonylpiperazin-1-yl)methanone (CID 91958848) is [2-bromo-4-(2-methoxyethyl)furo[3,2-b]pyrrol-5-yl]-(4-ethylsulfonylpiperazin-1-yl)methanone.
What is the SMILES notation for [2-bromo-4-(2-methoxyethyl)furo[3,2-b]pyrrol-5-yl]-(4-ethylsulfonylpiperazin-1-yl)methanone?
The canonical SMILES for [2-bromo-4-(2-methoxyethyl)furo[3,2-b]pyrrol-5-yl]-(4-ethylsulfonylpiperazin-1-yl)methanone is CCS(=O)(=O)N1CCN(C(=O)c2cc3oc(Br)cc3n2CCOC)CC1.
What is the InChIKey of [2-bromo-4-(2-methoxyethyl)furo[3,2-b]pyrrol-5-yl]-(4-ethylsulfonylpiperazin-1-yl)methanone?
The InChIKey is IELMLAUKMSWFMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22BrN3O5S/c1-3-26(22,23)19-6-4-18(5-7-19)16(21)13-10-14-12(11-15(17)25-14)20(13)8-9-24-2/h10-11H,3-9H2,1-2H3.
What are the key properties of [2-bromo-4-(2-methoxyethyl)furo[3,2-b]pyrrol-5-yl]-(4-ethylsulfonylpiperazin-1-yl)methanone?
[2-bromo-4-(2-methoxyethyl)furo[3,2-b]pyrrol-5-yl]-(4-ethylsulfonylpiperazin-1-yl)methanone has a molecular weight of 448.34 g/mol, XLogP of 1.75, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-bromo-4-(2-methoxyethyl)furo[3,2-b]pyrrol-5-yl]-(4-ethylsulfonylpiperazin-1-yl)methanone is sourced from PubChem (CID 91958848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).