(2R)-N-(2-methoxyethyl)-2-(4-naphthalen-2-ylsulfonylpiperazin-1-ium-1-yl)propanamide

C20H28N3O4S+ — CID 9493851

IUPAC(2R)-N-(2-methoxyethyl)-2-(4-naphthalen-2-ylsulfonylpiperazin-1-ium-1-yl)propanamide
SMILESCOCCNC(=O)[C@@H](C)[NH+]1CCN(S(=O)(=O)c2ccc3ccccc3c2)CC1
InChIInChI=1S/C20H27N3O4S/c1-16(20(24)21-9-14-27-2)22-10-12-23(13-11-22)28(25,26)19-8-7-17-5-3-4-6-18(17)15-19/h3-8,15-16H,9-14H2,1-2H3,(H,21,24)/p+1/t16-/m1/s1
InChIKeyLZTAPFSRCZIJQW-MRXNPFEDSA-O
MW406.53 g/mol
LogP-0.12
Rot. Bonds7

About (2R)-N-(2-methoxyethyl)-2-(4-naphthalen-2-ylsulfonylpiperazin-1-ium-1-yl)propanamide

(2R)-N-(2-methoxyethyl)-2-(4-naphthalen-2-ylsulfonylpiperazin-1-ium-1-yl)propanamide (PubChem CID 9493851) has the molecular formula C20H28N3O4S+ and a molecular weight of 406.53 g/mol. Its IUPAC name is (2R)-N-(2-methoxyethyl)-2-(4-naphthalen-2-ylsulfonylpiperazin-1-ium-1-yl)propanamide.

Molecular Properties

Compound Name(2R)-N-(2-methoxyethyl)-2-(4-naphthalen-2-ylsulfonylpiperazin-1-ium-1-yl)propanamide
PubChem CID9493851
Molecular FormulaC20H28N3O4S+
Molecular Weight406.53 g/mol
Exact Mass406.18
IUPAC Name(2R)-N-(2-methoxyethyl)-2-(4-naphthalen-2-ylsulfonylpiperazin-1-ium-1-yl)propanamide
SMILESCOCCNC(=O)[C@@H](C)[NH+]1CCN(S(=O)(=O)c2ccc3ccccc3c2)CC1
InChIInChI=1S/C20H27N3O4S/c1-16(20(24)21-9-14-27-2)22-10-12-23(13-11-22)28(25,26)19-8-7-17-5-3-4-6-18(17)15-19/h3-8,15-16H,9-14H2,1-2H3,(H,21,24)/p+1/t16-/m1/s1
InChIKeyLZTAPFSRCZIJQW-MRXNPFEDSA-O
XLogP-0.12
TPSA80.15 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.53
LogP ≤ 5-0.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

(2R)-N-tert-butyl-2-(4-naphthalen-2-ylsulfonylpiperazin-1-ium-1-yl)propanamide
CID 9493856
(2S)-2-(4-naphthalen-2-ylsulfonylpiperazin-1-yl)-N-propylpropanamide
CID 9493871
(2R)-2-[4-(4-methoxyphenyl)sulfonylpiperazin-1-ium-1-yl]-N-prop-2-enylpropanamide
CID 9493018
2-methoxy-1-(4-naphthalen-2-ylsulfonylpiperazin-1-yl)ethanone
CID 9495933
N-[(4-methoxyphenyl)methyl]-2-(4-naphthalen-2-ylsulfonylpiperazin-1-yl)propanamide
CID 166434953
1-[(2S)-2-(4-naphthalen-2-ylsulfonylpiperazin-1-ium-1-yl)propanoyl]imidazolidin-2-one
CID 8692344
(2S)-2-(4-naphthalen-2-ylsulfonylpiperazin-1-ium-1-yl)propanenitrile
CID 8743070
(2R)-2-[4-(3-chlorophenyl)piperazin-1-ium-1-yl]-N-(2-methoxyethyl)propanamide
CID 9442622
N-[2-(4-morpholin-4-ylsulfonylphenoxy)ethyl]-2-naphthalen-2-yloxypropanamide
CID 133234805
(2S)-2-(4-naphthalen-2-ylsulfonylpiperazin-1-yl)-N-propan-2-ylpropanamide
CID 9113402
5-(azepan-1-ylsulfonyl)-2-chloro-N-(2-methoxyethyl)benzamide
CID 46387480
1-naphthalen-2-ylsulfonyl-N-[1-oxo-1-(propylamino)propan-2-yl]piperidine-4-carboxamide
CID 46520815

Frequently Asked Questions

What is the IUPAC name of (2R)-N-(2-methoxyethyl)-2-(4-naphthalen-2-ylsulfonylpiperazin-1-ium-1-yl)propanamide?
The IUPAC name of (2R)-N-(2-methoxyethyl)-2-(4-naphthalen-2-ylsulfonylpiperazin-1-ium-1-yl)propanamide (CID 9493851) is (2R)-N-(2-methoxyethyl)-2-(4-naphthalen-2-ylsulfonylpiperazin-1-ium-1-yl)propanamide.
What is the SMILES notation for (2R)-N-(2-methoxyethyl)-2-(4-naphthalen-2-ylsulfonylpiperazin-1-ium-1-yl)propanamide?
The canonical SMILES for (2R)-N-(2-methoxyethyl)-2-(4-naphthalen-2-ylsulfonylpiperazin-1-ium-1-yl)propanamide is COCCNC(=O)[C@@H](C)[NH+]1CCN(S(=O)(=O)c2ccc3ccccc3c2)CC1.
What is the InChIKey of (2R)-N-(2-methoxyethyl)-2-(4-naphthalen-2-ylsulfonylpiperazin-1-ium-1-yl)propanamide?
The InChIKey is LZTAPFSRCZIJQW-MRXNPFEDSA-O. The full InChI is InChI=1S/C20H27N3O4S/c1-16(20(24)21-9-14-27-2)22-10-12-23(13-11-22)28(25,26)19-8-7-17-5-3-4-6-18(17)15-19/h3-8,15-16H,9-14H2,1-2H3,(H,21,24)/p+1/t16-/m1/s1.
What are the key properties of (2R)-N-(2-methoxyethyl)-2-(4-naphthalen-2-ylsulfonylpiperazin-1-ium-1-yl)propanamide?
(2R)-N-(2-methoxyethyl)-2-(4-naphthalen-2-ylsulfonylpiperazin-1-ium-1-yl)propanamide has a molecular weight of 406.53 g/mol, XLogP of -0.12, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-N-(2-methoxyethyl)-2-(4-naphthalen-2-ylsulfonylpiperazin-1-ium-1-yl)propanamide is sourced from PubChem (CID 9493851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).