(4-ethylpiperazin-4-ium-1-yl)-(3-methyl-5-piperidin-1-ylsulfonyl-1-benzofuran-2-yl)methanone

C21H30N3O4S+ — CID 4061891

IUPAC(4-ethylpiperazin-4-ium-1-yl)-(3-methyl-5-piperidin-1-ylsulfonyl-1-benzofuran-2-yl)methanone
SMILESCC[NH+]1CCN(C(=O)c2oc3ccc(S(=O)(=O)N4CCCCC4)cc3c2C)CC1
InChIInChI=1S/C21H29N3O4S/c1-3-22-11-13-23(14-12-22)21(25)20-16(2)18-15-17(7-8-19(18)28-20)29(26,27)24-9-5-4-6-10-24/h7-8,15H,3-6,9-14H2,1-2H3/p+1
InChIKeyUQCONVWQXPDGBU-UHFFFAOYSA-O
MW420.56 g/mol
LogP1.28
Rot. Bonds4

About (4-ethylpiperazin-4-ium-1-yl)-(3-methyl-5-piperidin-1-ylsulfonyl-1-benzofuran-2-yl)methanone

(4-ethylpiperazin-4-ium-1-yl)-(3-methyl-5-piperidin-1-ylsulfonyl-1-benzofuran-2-yl)methanone (PubChem CID 4061891) has the molecular formula C21H30N3O4S+ and a molecular weight of 420.56 g/mol. Its IUPAC name is (4-ethylpiperazin-4-ium-1-yl)-(3-methyl-5-piperidin-1-ylsulfonyl-1-benzofuran-2-yl)methanone.

Molecular Properties

Compound Name(4-ethylpiperazin-4-ium-1-yl)-(3-methyl-5-piperidin-1-ylsulfonyl-1-benzofuran-2-yl)methanone
PubChem CID4061891
Molecular FormulaC21H30N3O4S+
Molecular Weight420.56 g/mol
Exact Mass420.20
IUPAC Name(4-ethylpiperazin-4-ium-1-yl)-(3-methyl-5-piperidin-1-ylsulfonyl-1-benzofuran-2-yl)methanone
SMILESCC[NH+]1CCN(C(=O)c2oc3ccc(S(=O)(=O)N4CCCCC4)cc3c2C)CC1
InChIInChI=1S/C21H29N3O4S/c1-3-22-11-13-23(14-12-22)21(25)20-16(2)18-15-17(7-8-19(18)28-20)29(26,27)24-9-5-4-6-10-24/h7-8,15H,3-6,9-14H2,1-2H3/p+1
InChIKeyUQCONVWQXPDGBU-UHFFFAOYSA-O
XLogP1.28
TPSA75.27 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.56
LogP ≤ 51.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (4-ethylpiperazin-4-ium-1-yl)-(3-methyl-5-piperidin-1-ylsulfonyl-1-benzofuran-2-yl)methanone with MolForge

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Launch Full Analysis

Related Compounds

(3-methyl-5-morpholin-4-ylsulfonyl-1-benzofuran-2-yl)-piperidin-1-ylmethanone
CID 4089524
[5-(azepan-1-ylsulfonyl)-3-methyl-1-benzofuran-2-yl]-morpholin-4-ylmethanone
CID 3243719
(4-methylpiperazin-1-yl)-(3-methyl-5-pyrrolidin-1-ylsulfonyl-1-benzofuran-2-yl)methanone
CID 5091000
N-butan-2-yl-3-methyl-5-pyrrolidin-1-ylsulfonyl-1-benzofuran-2-carboxamide
CID 4059945
[5-(4-ethylpiperazin-4-ium-1-yl)sulfonyl-2-methylphenyl]-piperidin-1-ylmethanone
CID 8707645
5-(azepan-1-ylsulfonyl)-N-(3-chloro-2-methylphenyl)-3-methyl-1-benzofuran-2-carboxamide
CID 4246543
(5-ethoxy-3-methyl-1-benzofuran-2-yl)-[4-(4-ethoxyphenyl)sulfonylpiperazin-1-yl]methanone
CID 71904304
1-ethyl-4-(4-pyrrolidin-1-ylsulfonylphenyl)sulfonylpiperazin-1-ium
CID 7768351
N-(4-fluorophenyl)-3-methyl-5-piperidin-1-ylsulfonyl-1-benzofuran-2-carboxamide
CID 4526754
N-(2,3-dimethylphenyl)-3-methyl-5-piperidin-1-ylsulfonyl-1-benzofuran-2-carboxamide
CID 3530969
[4-(4-ethoxyphenyl)sulfonylpiperazin-1-yl]-(5-methoxy-3-methyl-1-benzofuran-2-yl)methanone
CID 2664104
(4-ethylpiperazin-4-ium-1-yl)-(4-methyl-3-piperidin-1-ylsulfonylphenyl)methanone
CID 2336694

Frequently Asked Questions

What is the IUPAC name of (4-ethylpiperazin-4-ium-1-yl)-(3-methyl-5-piperidin-1-ylsulfonyl-1-benzofuran-2-yl)methanone?
The IUPAC name of (4-ethylpiperazin-4-ium-1-yl)-(3-methyl-5-piperidin-1-ylsulfonyl-1-benzofuran-2-yl)methanone (CID 4061891) is (4-ethylpiperazin-4-ium-1-yl)-(3-methyl-5-piperidin-1-ylsulfonyl-1-benzofuran-2-yl)methanone.
What is the SMILES notation for (4-ethylpiperazin-4-ium-1-yl)-(3-methyl-5-piperidin-1-ylsulfonyl-1-benzofuran-2-yl)methanone?
The canonical SMILES for (4-ethylpiperazin-4-ium-1-yl)-(3-methyl-5-piperidin-1-ylsulfonyl-1-benzofuran-2-yl)methanone is CC[NH+]1CCN(C(=O)c2oc3ccc(S(=O)(=O)N4CCCCC4)cc3c2C)CC1.
What is the InChIKey of (4-ethylpiperazin-4-ium-1-yl)-(3-methyl-5-piperidin-1-ylsulfonyl-1-benzofuran-2-yl)methanone?
The InChIKey is UQCONVWQXPDGBU-UHFFFAOYSA-O. The full InChI is InChI=1S/C21H29N3O4S/c1-3-22-11-13-23(14-12-22)21(25)20-16(2)18-15-17(7-8-19(18)28-20)29(26,27)24-9-5-4-6-10-24/h7-8,15H,3-6,9-14H2,1-2H3/p+1.
What are the key properties of (4-ethylpiperazin-4-ium-1-yl)-(3-methyl-5-piperidin-1-ylsulfonyl-1-benzofuran-2-yl)methanone?
(4-ethylpiperazin-4-ium-1-yl)-(3-methyl-5-piperidin-1-ylsulfonyl-1-benzofuran-2-yl)methanone has a molecular weight of 420.56 g/mol, XLogP of 1.28, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-ethylpiperazin-4-ium-1-yl)-(3-methyl-5-piperidin-1-ylsulfonyl-1-benzofuran-2-yl)methanone is sourced from PubChem (CID 4061891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).