2-[(2S)-2-methylpiperidin-1-ium-1-yl]-1-(4-naphthalen-2-ylsulfonylpiperazin-1-yl)ethanone

C22H30N3O3S+ — CID 8583036

IUPAC2-[(2S)-2-methylpiperidin-1-ium-1-yl]-1-(4-naphthalen-2-ylsulfonylpiperazin-1-yl)ethanone
SMILESC[C@H]1CCCC[NH+]1CC(=O)N1CCN(S(=O)(=O)c2ccc3ccccc3c2)CC1
InChIInChI=1S/C22H29N3O3S/c1-18-6-4-5-11-24(18)17-22(26)23-12-14-25(15-13-23)29(27,28)21-10-9-19-7-2-3-8-20(19)16-21/h2-3,7-10,16,18H,4-6,11-15,17H2,1H3/p+1/t18-/m0/s1
InChIKeyKEDCOBLAHOOKIM-SFHVURJKSA-O
MW416.57 g/mol
LogP1.13
Rot. Bonds4

About 2-[(2S)-2-methylpiperidin-1-ium-1-yl]-1-(4-naphthalen-2-ylsulfonylpiperazin-1-yl)ethanone

2-[(2S)-2-methylpiperidin-1-ium-1-yl]-1-(4-naphthalen-2-ylsulfonylpiperazin-1-yl)ethanone (PubChem CID 8583036) has the molecular formula C22H30N3O3S+ and a molecular weight of 416.57 g/mol. Its IUPAC name is 2-[(2S)-2-methylpiperidin-1-ium-1-yl]-1-(4-naphthalen-2-ylsulfonylpiperazin-1-yl)ethanone.

Molecular Properties

Compound Name2-[(2S)-2-methylpiperidin-1-ium-1-yl]-1-(4-naphthalen-2-ylsulfonylpiperazin-1-yl)ethanone
PubChem CID8583036
Molecular FormulaC22H30N3O3S+
Molecular Weight416.57 g/mol
Exact Mass416.20
IUPAC Name2-[(2S)-2-methylpiperidin-1-ium-1-yl]-1-(4-naphthalen-2-ylsulfonylpiperazin-1-yl)ethanone
SMILESC[C@H]1CCCC[NH+]1CC(=O)N1CCN(S(=O)(=O)c2ccc3ccccc3c2)CC1
InChIInChI=1S/C22H29N3O3S/c1-18-6-4-5-11-24(18)17-22(26)23-12-14-25(15-13-23)29(27,28)21-10-9-19-7-2-3-8-20(19)16-21/h2-3,7-10,16,18H,4-6,11-15,17H2,1H3/p+1/t18-/m0/s1
InChIKeyKEDCOBLAHOOKIM-SFHVURJKSA-O
XLogP1.13
TPSA62.13 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.57
LogP ≤ 51.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-[(2R)-2-methylpiperidin-1-ium-1-yl]-1-[4-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonyl)piperazin-1-yl]ethanone
CID 8623031
2-[(2S)-2-methylpiperidin-1-ium-1-yl]-1-[4-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonyl)piperazin-1-yl]ethanone
CID 8623034
2-(4-methylpiperazine-1,4-diium-1-yl)-1-(4-naphthalen-2-ylsulfonylpiperazin-1-yl)ethanone
CID 8896201
3,3-dimethyl-1-(4-naphthalen-2-ylsulfonylpiperazin-1-yl)butan-1-one
CID 17478579
2-methoxy-1-(4-naphthalen-2-ylsulfonylpiperazin-1-yl)ethanone
CID 9495933
1-[(2R,6R)-2,6-dimethylpiperidin-1-yl]-2-(4-naphthalen-2-ylsulfonylpiperazin-1-ium-1-yl)ethanone
CID 8692234
2-(cyclopropylmethylamino)-1-(4-naphthalen-2-ylsulfonylpiperazin-1-yl)ethanone
CID 119678254
(1-methylsulfonylpiperidin-2-yl)-(4-naphthalen-2-ylsulfonylpiperazin-1-yl)methanone
CID 24585778
2-(4-chlorophenyl)sulfanyl-1-(4-naphthalen-2-ylsulfonylpiperazin-1-yl)ethanone
CID 2632052
(4-naphthalen-2-ylsulfonylpiperazin-1-yl)-piperidin-2-ylmethanone
CID 119265307
2-(2-hydroxyphenoxy)-1-(4-naphthalen-2-ylsulfonylpiperazin-1-yl)ethanone
CID 4807182
1-naphthalen-2-ylsulfonylpyrrolidine
CID 819722

Frequently Asked Questions

What is the IUPAC name of 2-[(2S)-2-methylpiperidin-1-ium-1-yl]-1-(4-naphthalen-2-ylsulfonylpiperazin-1-yl)ethanone?
The IUPAC name of 2-[(2S)-2-methylpiperidin-1-ium-1-yl]-1-(4-naphthalen-2-ylsulfonylpiperazin-1-yl)ethanone (CID 8583036) is 2-[(2S)-2-methylpiperidin-1-ium-1-yl]-1-(4-naphthalen-2-ylsulfonylpiperazin-1-yl)ethanone.
What is the SMILES notation for 2-[(2S)-2-methylpiperidin-1-ium-1-yl]-1-(4-naphthalen-2-ylsulfonylpiperazin-1-yl)ethanone?
The canonical SMILES for 2-[(2S)-2-methylpiperidin-1-ium-1-yl]-1-(4-naphthalen-2-ylsulfonylpiperazin-1-yl)ethanone is C[C@H]1CCCC[NH+]1CC(=O)N1CCN(S(=O)(=O)c2ccc3ccccc3c2)CC1.
What is the InChIKey of 2-[(2S)-2-methylpiperidin-1-ium-1-yl]-1-(4-naphthalen-2-ylsulfonylpiperazin-1-yl)ethanone?
The InChIKey is KEDCOBLAHOOKIM-SFHVURJKSA-O. The full InChI is InChI=1S/C22H29N3O3S/c1-18-6-4-5-11-24(18)17-22(26)23-12-14-25(15-13-23)29(27,28)21-10-9-19-7-2-3-8-20(19)16-21/h2-3,7-10,16,18H,4-6,11-15,17H2,1H3/p+1/t18-/m0/s1.
What are the key properties of 2-[(2S)-2-methylpiperidin-1-ium-1-yl]-1-(4-naphthalen-2-ylsulfonylpiperazin-1-yl)ethanone?
2-[(2S)-2-methylpiperidin-1-ium-1-yl]-1-(4-naphthalen-2-ylsulfonylpiperazin-1-yl)ethanone has a molecular weight of 416.57 g/mol, XLogP of 1.13, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2S)-2-methylpiperidin-1-ium-1-yl]-1-(4-naphthalen-2-ylsulfonylpiperazin-1-yl)ethanone is sourced from PubChem (CID 8583036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).