(2R)-2-[4-(4-ethoxyphenyl)sulfonylpiperazin-1-ium-1-yl]-1-pyrrolidin-1-ylpropan-1-one

C19H30N3O4S+ — CID 8512474

IUPAC(2R)-2-[4-(4-ethoxyphenyl)sulfonylpiperazin-1-ium-1-yl]-1-pyrrolidin-1-ylpropan-1-one
SMILESCCOc1ccc(S(=O)(=O)N2CC[NH+]([C@H](C)C(=O)N3CCCC3)CC2)cc1
InChIInChI=1S/C19H29N3O4S/c1-3-26-17-6-8-18(9-7-17)27(24,25)22-14-12-20(13-15-22)16(2)19(23)21-10-4-5-11-21/h6-9,16H,3-5,10-15H2,1-2H3/p+1/t16-/m1/s1
InChIKeyZKYKNJPMJQAGAX-MRXNPFEDSA-O
MW396.53 g/mol
LogP-0.01
Rot. Bonds6

About (2R)-2-[4-(4-ethoxyphenyl)sulfonylpiperazin-1-ium-1-yl]-1-pyrrolidin-1-ylpropan-1-one

(2R)-2-[4-(4-ethoxyphenyl)sulfonylpiperazin-1-ium-1-yl]-1-pyrrolidin-1-ylpropan-1-one (PubChem CID 8512474) has the molecular formula C19H30N3O4S+ and a molecular weight of 396.53 g/mol. Its IUPAC name is (2R)-2-[4-(4-ethoxyphenyl)sulfonylpiperazin-1-ium-1-yl]-1-pyrrolidin-1-ylpropan-1-one.

Molecular Properties

Compound Name(2R)-2-[4-(4-ethoxyphenyl)sulfonylpiperazin-1-ium-1-yl]-1-pyrrolidin-1-ylpropan-1-one
PubChem CID8512474
Molecular FormulaC19H30N3O4S+
Molecular Weight396.53 g/mol
Exact Mass396.20
IUPAC Name(2R)-2-[4-(4-ethoxyphenyl)sulfonylpiperazin-1-ium-1-yl]-1-pyrrolidin-1-ylpropan-1-one
SMILESCCOc1ccc(S(=O)(=O)N2CC[NH+]([C@H](C)C(=O)N3CCCC3)CC2)cc1
InChIInChI=1S/C19H29N3O4S/c1-3-26-17-6-8-18(9-7-17)27(24,25)22-14-12-20(13-15-22)16(2)19(23)21-10-4-5-11-21/h6-9,16H,3-5,10-15H2,1-2H3/p+1/t16-/m1/s1
InChIKeyZKYKNJPMJQAGAX-MRXNPFEDSA-O
XLogP-0.01
TPSA71.36 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.53
LogP ≤ 5-0.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

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CID 9357144
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(2R)-2-[4-(4-chlorophenyl)sulfonylpiperazin-1-ium-1-yl]-1-piperidin-1-ylpropan-1-one
CID 9318787
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CID 9493110
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CID 9493105
azepan-1-yl-[1-(4-ethoxyphenyl)sulfonylpiperidin-4-yl]methanone
CID 35062852
(2S)-2-[4-(4-ethoxyphenyl)sulfonylpiperazin-1-ium-1-yl]propanenitrile
CID 8746787
[(2S)-1-[4-(4-ethoxyphenyl)sulfonylpiperazin-1-yl]-1-oxopropan-2-yl]urea
CID 7873367
(2S)-2-(4-chlorophenoxy)-1-[4-(4-ethoxyphenyl)sulfonylpiperazin-1-yl]propan-1-one
CID 2664094
cyclobutyl-[4-(4-ethoxyphenyl)sulfonylpiperazin-1-yl]methanone
CID 2664075
1-[4-(4-ethoxyphenyl)sulfonylpiperazin-1-yl]propan-1-one
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Frequently Asked Questions

What is the IUPAC name of (2R)-2-[4-(4-ethoxyphenyl)sulfonylpiperazin-1-ium-1-yl]-1-pyrrolidin-1-ylpropan-1-one?
The IUPAC name of (2R)-2-[4-(4-ethoxyphenyl)sulfonylpiperazin-1-ium-1-yl]-1-pyrrolidin-1-ylpropan-1-one (CID 8512474) is (2R)-2-[4-(4-ethoxyphenyl)sulfonylpiperazin-1-ium-1-yl]-1-pyrrolidin-1-ylpropan-1-one.
What is the SMILES notation for (2R)-2-[4-(4-ethoxyphenyl)sulfonylpiperazin-1-ium-1-yl]-1-pyrrolidin-1-ylpropan-1-one?
The canonical SMILES for (2R)-2-[4-(4-ethoxyphenyl)sulfonylpiperazin-1-ium-1-yl]-1-pyrrolidin-1-ylpropan-1-one is CCOc1ccc(S(=O)(=O)N2CC[NH+]([C@H](C)C(=O)N3CCCC3)CC2)cc1.
What is the InChIKey of (2R)-2-[4-(4-ethoxyphenyl)sulfonylpiperazin-1-ium-1-yl]-1-pyrrolidin-1-ylpropan-1-one?
The InChIKey is ZKYKNJPMJQAGAX-MRXNPFEDSA-O. The full InChI is InChI=1S/C19H29N3O4S/c1-3-26-17-6-8-18(9-7-17)27(24,25)22-14-12-20(13-15-22)16(2)19(23)21-10-4-5-11-21/h6-9,16H,3-5,10-15H2,1-2H3/p+1/t16-/m1/s1.
What are the key properties of (2R)-2-[4-(4-ethoxyphenyl)sulfonylpiperazin-1-ium-1-yl]-1-pyrrolidin-1-ylpropan-1-one?
(2R)-2-[4-(4-ethoxyphenyl)sulfonylpiperazin-1-ium-1-yl]-1-pyrrolidin-1-ylpropan-1-one has a molecular weight of 396.53 g/mol, XLogP of -0.01, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[4-(4-ethoxyphenyl)sulfonylpiperazin-1-ium-1-yl]-1-pyrrolidin-1-ylpropan-1-one is sourced from PubChem (CID 8512474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).