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

C21H30N3O3S+ — CID 9493856

IUPAC(2R)-N-tert-butyl-2-(4-naphthalen-2-ylsulfonylpiperazin-1-ium-1-yl)propanamide
SMILESC[C@H](C(=O)NC(C)(C)C)[NH+]1CCN(S(=O)(=O)c2ccc3ccccc3c2)CC1
InChIInChI=1S/C21H29N3O3S/c1-16(20(25)22-21(2,3)4)23-11-13-24(14-12-23)28(26,27)19-10-9-17-7-5-6-8-18(17)15-19/h5-10,15-16H,11-14H2,1-4H3,(H,22,25)/p+1/t16-/m1/s1
InChIKeyPPUPFTLGCXKXGY-MRXNPFEDSA-O
MW404.56 g/mol
LogP1.03
Rot. Bonds4

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

(2R)-N-tert-butyl-2-(4-naphthalen-2-ylsulfonylpiperazin-1-ium-1-yl)propanamide (PubChem CID 9493856) has the molecular formula C21H30N3O3S+ and a molecular weight of 404.56 g/mol. Its IUPAC name is (2R)-N-tert-butyl-2-(4-naphthalen-2-ylsulfonylpiperazin-1-ium-1-yl)propanamide.

Molecular Properties

Compound Name(2R)-N-tert-butyl-2-(4-naphthalen-2-ylsulfonylpiperazin-1-ium-1-yl)propanamide
PubChem CID9493856
Molecular FormulaC21H30N3O3S+
Molecular Weight404.56 g/mol
Exact Mass404.20
IUPAC Name(2R)-N-tert-butyl-2-(4-naphthalen-2-ylsulfonylpiperazin-1-ium-1-yl)propanamide
SMILESC[C@H](C(=O)NC(C)(C)C)[NH+]1CCN(S(=O)(=O)c2ccc3ccccc3c2)CC1
InChIInChI=1S/C21H29N3O3S/c1-16(20(25)22-21(2,3)4)23-11-13-24(14-12-23)28(26,27)19-10-9-17-7-5-6-8-18(17)15-19/h5-10,15-16H,11-14H2,1-4H3,(H,22,25)/p+1/t16-/m1/s1
InChIKeyPPUPFTLGCXKXGY-MRXNPFEDSA-O
XLogP1.03
TPSA70.92 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.56
LogP ≤ 51.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(2R)-2-[4-(benzenesulfonyl)piperazin-1-ium-1-yl]-N-tert-butylpropanamide
CID 9493907
(2R)-N-(2-methoxyethyl)-2-(4-naphthalen-2-ylsulfonylpiperazin-1-ium-1-yl)propanamide
CID 9493851
(2S)-2-(4-naphthalen-2-ylsulfonylpiperazin-1-yl)-N-propan-2-ylpropanamide
CID 9113402
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
(2S)-N-(tert-butylcarbamoyl)-2-[4-(3,4-dimethylphenyl)sulfonylpiperazin-1-ium-1-yl]propanamide
CID 9493670
(2S)-2-(4-naphthalen-2-ylsulfonylpiperazin-1-yl)-N-propylpropanamide
CID 9493871
3,3-dimethyl-1-(4-naphthalen-2-ylsulfonylpiperazin-1-yl)butan-1-one
CID 17478579
(2S)-2-[4-(benzenesulfonyl)piperazin-1-ium-1-yl]-N-methylpropanamide
CID 8692524
1-naphthalen-2-ylsulfonylpyrrolidine
CID 819722
(2S)-2-amino-3,3-dimethyl-1-(4-naphthalen-2-ylsulfonylpiperazin-1-yl)butan-1-one;hydrochloride
CID 119678251
(2R)-1-(azepan-1-yl)-2-(4-naphthalen-2-ylsulfonylpiperazin-1-yl)propan-1-one
CID 9493876

Frequently Asked Questions

What is the IUPAC name of (2R)-N-tert-butyl-2-(4-naphthalen-2-ylsulfonylpiperazin-1-ium-1-yl)propanamide?
The IUPAC name of (2R)-N-tert-butyl-2-(4-naphthalen-2-ylsulfonylpiperazin-1-ium-1-yl)propanamide (CID 9493856) is (2R)-N-tert-butyl-2-(4-naphthalen-2-ylsulfonylpiperazin-1-ium-1-yl)propanamide.
What is the SMILES notation for (2R)-N-tert-butyl-2-(4-naphthalen-2-ylsulfonylpiperazin-1-ium-1-yl)propanamide?
The canonical SMILES for (2R)-N-tert-butyl-2-(4-naphthalen-2-ylsulfonylpiperazin-1-ium-1-yl)propanamide is C[C@H](C(=O)NC(C)(C)C)[NH+]1CCN(S(=O)(=O)c2ccc3ccccc3c2)CC1.
What is the InChIKey of (2R)-N-tert-butyl-2-(4-naphthalen-2-ylsulfonylpiperazin-1-ium-1-yl)propanamide?
The InChIKey is PPUPFTLGCXKXGY-MRXNPFEDSA-O. The full InChI is InChI=1S/C21H29N3O3S/c1-16(20(25)22-21(2,3)4)23-11-13-24(14-12-23)28(26,27)19-10-9-17-7-5-6-8-18(17)15-19/h5-10,15-16H,11-14H2,1-4H3,(H,22,25)/p+1/t16-/m1/s1.
What are the key properties of (2R)-N-tert-butyl-2-(4-naphthalen-2-ylsulfonylpiperazin-1-ium-1-yl)propanamide?
(2R)-N-tert-butyl-2-(4-naphthalen-2-ylsulfonylpiperazin-1-ium-1-yl)propanamide has a molecular weight of 404.56 g/mol, XLogP of 1.03, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-N-tert-butyl-2-(4-naphthalen-2-ylsulfonylpiperazin-1-ium-1-yl)propanamide is sourced from PubChem (CID 9493856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).