(4-pyridin-1-ium-4-ylpiperazin-1-yl)-(4-pyrrolidin-1-ylsulfonylphenyl)methanone

C20H25N4O3S+ — CID 9228522

IUPAC(4-pyridin-1-ium-4-ylpiperazin-1-yl)-(4-pyrrolidin-1-ylsulfonylphenyl)methanone
SMILESO=C(c1ccc(S(=O)(=O)N2CCCC2)cc1)N1CCN(c2cc[nH+]cc2)CC1
InChIInChI=1S/C20H24N4O3S/c25-20(23-15-13-22(14-16-23)18-7-9-21-10-8-18)17-3-5-19(6-4-17)28(26,27)24-11-1-2-12-24/h3-10H,1-2,11-16H2/p+1
InChIKeyJMGFYPVLTMTVJL-UHFFFAOYSA-O
MW401.51 g/mol
LogP1.25
Rot. Bonds4

About (4-pyridin-1-ium-4-ylpiperazin-1-yl)-(4-pyrrolidin-1-ylsulfonylphenyl)methanone

(4-pyridin-1-ium-4-ylpiperazin-1-yl)-(4-pyrrolidin-1-ylsulfonylphenyl)methanone (PubChem CID 9228522) has the molecular formula C20H25N4O3S+ and a molecular weight of 401.51 g/mol. Its IUPAC name is (4-pyridin-1-ium-4-ylpiperazin-1-yl)-(4-pyrrolidin-1-ylsulfonylphenyl)methanone.

Molecular Properties

Compound Name(4-pyridin-1-ium-4-ylpiperazin-1-yl)-(4-pyrrolidin-1-ylsulfonylphenyl)methanone
PubChem CID9228522
Molecular FormulaC20H25N4O3S+
Molecular Weight401.51 g/mol
Exact Mass401.16
IUPAC Name(4-pyridin-1-ium-4-ylpiperazin-1-yl)-(4-pyrrolidin-1-ylsulfonylphenyl)methanone
SMILESO=C(c1ccc(S(=O)(=O)N2CCCC2)cc1)N1CCN(c2cc[nH+]cc2)CC1
InChIInChI=1S/C20H24N4O3S/c25-20(23-15-13-22(14-16-23)18-7-9-21-10-8-18)17-3-5-19(6-4-17)28(26,27)24-11-1-2-12-24/h3-10H,1-2,11-16H2/p+1
InChIKeyJMGFYPVLTMTVJL-UHFFFAOYSA-O
XLogP1.25
TPSA75.07 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.51
LogP ≤ 51.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

[4-(azepan-1-ylsulfonyl)phenyl]-pyrrolidin-1-ylmethanone
CID 2444296
piperidin-1-yl-(4-pyrrolidin-1-ylsulfonylphenyl)methanone
CID 799715
[4-(benzenesulfonyl)piperazin-1-yl]-(4-pyrrolidin-1-ylphenyl)methanone
CID 110347167
[4-(azepan-1-ylsulfonyl)phenyl]-[4-(4-methoxyphenyl)-1,4-diazepan-1-yl]methanone
CID 55918401
[4-(2-hydroxybenzoyl)piperazin-1-yl]-(4-pyrrolidin-1-ylsulfonylphenyl)methanone
CID 55646192
[4-(5-bromopyrimidin-2-yl)piperazin-1-yl]-(4-pyrrolidin-1-ylsulfonylphenyl)methanone
CID 46455043
(4-methylsulfonylpiperidin-1-yl)-(4-piperidin-1-ylsulfonylphenyl)methanone
CID 90585194
[4-(4-chlorophenyl)piperazin-1-yl]-[4-(4-methylpiperidin-1-yl)sulfonylphenyl]methanone
CID 52724326
(4-imidazo[1,2-b]pyridazin-6-ylpiperazin-1-yl)-(4-pyrrolidin-1-ylsulfonylphenyl)methanone
CID 134310595
[4-(benzenesulfonyl)piperazin-1-yl]-(4-morpholin-4-ylphenyl)methanone
CID 70703458
4-[4-[4-(4-acetylpiperazin-1-yl)sulfonylbenzoyl]-1,4-diazepan-1-yl]benzonitrile
CID 55721038
1-[4-[4-(3-piperidin-1-ylsulfonylbenzoyl)piperazin-1-yl]phenyl]ethanone
CID 26886601

Frequently Asked Questions

What is the IUPAC name of (4-pyridin-1-ium-4-ylpiperazin-1-yl)-(4-pyrrolidin-1-ylsulfonylphenyl)methanone?
The IUPAC name of (4-pyridin-1-ium-4-ylpiperazin-1-yl)-(4-pyrrolidin-1-ylsulfonylphenyl)methanone (CID 9228522) is (4-pyridin-1-ium-4-ylpiperazin-1-yl)-(4-pyrrolidin-1-ylsulfonylphenyl)methanone.
What is the SMILES notation for (4-pyridin-1-ium-4-ylpiperazin-1-yl)-(4-pyrrolidin-1-ylsulfonylphenyl)methanone?
The canonical SMILES for (4-pyridin-1-ium-4-ylpiperazin-1-yl)-(4-pyrrolidin-1-ylsulfonylphenyl)methanone is O=C(c1ccc(S(=O)(=O)N2CCCC2)cc1)N1CCN(c2cc[nH+]cc2)CC1.
What is the InChIKey of (4-pyridin-1-ium-4-ylpiperazin-1-yl)-(4-pyrrolidin-1-ylsulfonylphenyl)methanone?
The InChIKey is JMGFYPVLTMTVJL-UHFFFAOYSA-O. The full InChI is InChI=1S/C20H24N4O3S/c25-20(23-15-13-22(14-16-23)18-7-9-21-10-8-18)17-3-5-19(6-4-17)28(26,27)24-11-1-2-12-24/h3-10H,1-2,11-16H2/p+1.
What are the key properties of (4-pyridin-1-ium-4-ylpiperazin-1-yl)-(4-pyrrolidin-1-ylsulfonylphenyl)methanone?
(4-pyridin-1-ium-4-ylpiperazin-1-yl)-(4-pyrrolidin-1-ylsulfonylphenyl)methanone has a molecular weight of 401.51 g/mol, XLogP of 1.25, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-pyridin-1-ium-4-ylpiperazin-1-yl)-(4-pyrrolidin-1-ylsulfonylphenyl)methanone is sourced from PubChem (CID 9228522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).