(2R)-2-(4-benzylsulfonylpiperazin-1-ium-1-yl)-N-[(1S,2R,3S)-2,3-dimethylcyclohexyl]propanamide

C22H36N3O3S+ — CID 11932113

IUPAC(2R)-2-(4-benzylsulfonylpiperazin-1-ium-1-yl)-N-[(1S,2R,3S)-2,3-dimethylcyclohexyl]propanamide
SMILESC[C@H]1[C@@H](NC(=O)[C@@H](C)[NH+]2CCN(S(=O)(=O)Cc3ccccc3)CC2)CCC[C@@H]1C
InChIInChI=1S/C22H35N3O3S/c1-17-8-7-11-21(18(17)2)23-22(26)19(3)24-12-14-25(15-13-24)29(27,28)16-20-9-5-4-6-10-20/h4-6,9-10,17-19,21H,7-8,11-16H2,1-3H3,(H,23,26)/p+1/t17-,18+,19+,21-/m0/s1
InChIKeyJAKINSXIJMXLDG-PXCRPINLSA-O
MW422.62 g/mol
LogP1.05
Rot. Bonds6

About (2R)-2-(4-benzylsulfonylpiperazin-1-ium-1-yl)-N-[(1S,2R,3S)-2,3-dimethylcyclohexyl]propanamide

(2R)-2-(4-benzylsulfonylpiperazin-1-ium-1-yl)-N-[(1S,2R,3S)-2,3-dimethylcyclohexyl]propanamide (PubChem CID 11932113) has the molecular formula C22H36N3O3S+ and a molecular weight of 422.62 g/mol. Its IUPAC name is (2R)-2-(4-benzylsulfonylpiperazin-1-ium-1-yl)-N-[(1S,2R,3S)-2,3-dimethylcyclohexyl]propanamide.

Molecular Properties

Compound Name(2R)-2-(4-benzylsulfonylpiperazin-1-ium-1-yl)-N-[(1S,2R,3S)-2,3-dimethylcyclohexyl]propanamide
PubChem CID11932113
Molecular FormulaC22H36N3O3S+
Molecular Weight422.62 g/mol
Exact Mass422.25
IUPAC Name(2R)-2-(4-benzylsulfonylpiperazin-1-ium-1-yl)-N-[(1S,2R,3S)-2,3-dimethylcyclohexyl]propanamide
SMILESC[C@H]1[C@@H](NC(=O)[C@@H](C)[NH+]2CCN(S(=O)(=O)Cc3ccccc3)CC2)CCC[C@@H]1C
InChIInChI=1S/C22H35N3O3S/c1-17-8-7-11-21(18(17)2)23-22(26)19(3)24-12-14-25(15-13-24)29(27,28)16-20-9-5-4-6-10-20/h4-6,9-10,17-19,21H,7-8,11-16H2,1-3H3,(H,23,26)/p+1/t17-,18+,19+,21-/m0/s1
InChIKeyJAKINSXIJMXLDG-PXCRPINLSA-O
XLogP1.05
TPSA70.92 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.62
LogP ≤ 51.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze (2R)-2-(4-benzylsulfonylpiperazin-1-ium-1-yl)-N-[(1S,2R,3S)-2,3-dimethylcyclohexyl]propanamide with MolForge

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Related Compounds

(2R)-2-[4-(benzenesulfonyl)piperazin-1-ium-1-yl]-N-[(1R,2R,3R)-2,3-dimethylcyclohexyl]propanamide
CID 11932093
(2S)-2-(4-benzylsulfonylpiperazin-1-ium-1-yl)-N-cyclopropylpropanamide
CID 8711888
(2R)-N-[(1R,2R,3S)-2,3-dimethylcyclohexyl]-2-[4-(2-hydroxyphenyl)piperazin-1-ium-1-yl]propanamide
CID 11928019
(2R)-N-[(1S,2R,3R)-2,3-dimethylcyclohexyl]-2-[4-(4-fluorophenyl)sulfonylpiperazin-1-ium-1-yl]propanamide
CID 11931741
(2R)-N-[(1S,2R,3R)-2,3-dimethylcyclohexyl]-2-(4-pyridin-1-ium-2-ylpiperazin-1-ium-1-yl)propanamide
CID 11930223
(2R)-N-[(1S,2R,3R)-2,3-dimethylcyclohexyl]-2-(4-pyrimidin-2-ylpiperazin-1-ium-1-yl)propanamide
CID 11930213
(2S)-2-(4-benzylsulfonylpiperazin-1-ium-1-yl)propanamide
CID 9443159
(2R)-2-(4-benzylsulfonylpiperazin-1-ium-1-yl)propanamide
CID 9443163
(2R)-N-[(1S,2R)-2-methylcyclohexyl]-2-[4-[(E)-2-phenylethenyl]sulfonylpiperazin-1-ium-1-yl]propanamide
CID 8748653
(2R)-N-[(1S,2R,3R)-2,3-dimethylcyclohexyl]-2-[4-(4-methoxyphenyl)piperazin-1-ium-1-yl]propanamide
CID 11928052
(2R)-N-[(1R,2R,3R)-2,3-dimethylcyclohexyl]-2-[4-(3-methoxyphenyl)piperazin-1-ium-1-yl]propanamide
CID 11928092
2-(4-benzylsulfonylpiperazin-1-yl)-N-[(1R,2R)-2-methylcyclohexyl]acetamide
CID 9443779

Frequently Asked Questions

What is the IUPAC name of (2R)-2-(4-benzylsulfonylpiperazin-1-ium-1-yl)-N-[(1S,2R,3S)-2,3-dimethylcyclohexyl]propanamide?
The IUPAC name of (2R)-2-(4-benzylsulfonylpiperazin-1-ium-1-yl)-N-[(1S,2R,3S)-2,3-dimethylcyclohexyl]propanamide (CID 11932113) is (2R)-2-(4-benzylsulfonylpiperazin-1-ium-1-yl)-N-[(1S,2R,3S)-2,3-dimethylcyclohexyl]propanamide.
What is the SMILES notation for (2R)-2-(4-benzylsulfonylpiperazin-1-ium-1-yl)-N-[(1S,2R,3S)-2,3-dimethylcyclohexyl]propanamide?
The canonical SMILES for (2R)-2-(4-benzylsulfonylpiperazin-1-ium-1-yl)-N-[(1S,2R,3S)-2,3-dimethylcyclohexyl]propanamide is C[C@H]1[C@@H](NC(=O)[C@@H](C)[NH+]2CCN(S(=O)(=O)Cc3ccccc3)CC2)CCC[C@@H]1C.
What is the InChIKey of (2R)-2-(4-benzylsulfonylpiperazin-1-ium-1-yl)-N-[(1S,2R,3S)-2,3-dimethylcyclohexyl]propanamide?
The InChIKey is JAKINSXIJMXLDG-PXCRPINLSA-O. The full InChI is InChI=1S/C22H35N3O3S/c1-17-8-7-11-21(18(17)2)23-22(26)19(3)24-12-14-25(15-13-24)29(27,28)16-20-9-5-4-6-10-20/h4-6,9-10,17-19,21H,7-8,11-16H2,1-3H3,(H,23,26)/p+1/t17-,18+,19+,21-/m0/s1.
What are the key properties of (2R)-2-(4-benzylsulfonylpiperazin-1-ium-1-yl)-N-[(1S,2R,3S)-2,3-dimethylcyclohexyl]propanamide?
(2R)-2-(4-benzylsulfonylpiperazin-1-ium-1-yl)-N-[(1S,2R,3S)-2,3-dimethylcyclohexyl]propanamide has a molecular weight of 422.62 g/mol, XLogP of 1.05, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-(4-benzylsulfonylpiperazin-1-ium-1-yl)-N-[(1S,2R,3S)-2,3-dimethylcyclohexyl]propanamide is sourced from PubChem (CID 11932113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).