(2R)-2-[4-(benzenesulfonyl)piperazin-1-ium-1-yl]-N-tert-butylpropanamide

C17H28N3O3S+ — CID 9493907

IUPAC(2R)-2-[4-(benzenesulfonyl)piperazin-1-ium-1-yl]-N-tert-butylpropanamide
SMILESC[C@H](C(=O)NC(C)(C)C)[NH+]1CCN(S(=O)(=O)c2ccccc2)CC1
InChIInChI=1S/C17H27N3O3S/c1-14(16(21)18-17(2,3)4)19-10-12-20(13-11-19)24(22,23)15-8-6-5-7-9-15/h5-9,14H,10-13H2,1-4H3,(H,18,21)/p+1/t14-/m1/s1
InChIKeyOULJVXDMHSFMDB-CQSZACIVSA-O
MW354.50 g/mol
LogP-0.12
Rot. Bonds4

About (2R)-2-[4-(benzenesulfonyl)piperazin-1-ium-1-yl]-N-tert-butylpropanamide

(2R)-2-[4-(benzenesulfonyl)piperazin-1-ium-1-yl]-N-tert-butylpropanamide (PubChem CID 9493907) has the molecular formula C17H28N3O3S+ and a molecular weight of 354.50 g/mol. Its IUPAC name is (2R)-2-[4-(benzenesulfonyl)piperazin-1-ium-1-yl]-N-tert-butylpropanamide.

Molecular Properties

Compound Name(2R)-2-[4-(benzenesulfonyl)piperazin-1-ium-1-yl]-N-tert-butylpropanamide
PubChem CID9493907
Molecular FormulaC17H28N3O3S+
Molecular Weight354.50 g/mol
Exact Mass354.18
IUPAC Name(2R)-2-[4-(benzenesulfonyl)piperazin-1-ium-1-yl]-N-tert-butylpropanamide
SMILESC[C@H](C(=O)NC(C)(C)C)[NH+]1CCN(S(=O)(=O)c2ccccc2)CC1
InChIInChI=1S/C17H27N3O3S/c1-14(16(21)18-17(2,3)4)19-10-12-20(13-11-19)24(22,23)15-8-6-5-7-9-15/h5-9,14H,10-13H2,1-4H3,(H,18,21)/p+1/t14-/m1/s1
InChIKeyOULJVXDMHSFMDB-CQSZACIVSA-O
XLogP-0.12
TPSA70.92 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.50
LogP ≤ 5-0.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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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-(benzenesulfonyl)piperazin-1-ium-1-yl]-N-methylpropanamide
CID 8692524
methyl N-[(2S)-2-[4-(benzenesulfonyl)piperazin-1-ium-1-yl]propanoyl]carbamate
CID 8692674
(2S)-2-[4-(benzenesulfonyl)piperazin-1-ium-1-yl]-N-(2,6-difluorophenyl)propanamide
CID 9493941
(2R)-N-(4-acetylphenyl)-2-[4-(benzenesulfonyl)piperazin-1-ium-1-yl]propanamide
CID 8004143
(2R)-2-[4-(benzenesulfonyl)piperazin-1-ium-1-yl]-N-(4-methoxyphenyl)propanamide
CID 9493902
(2S)-N-(tert-butylcarbamoyl)-2-[4-(3,4-dimethylphenyl)sulfonylpiperazin-1-ium-1-yl]propanamide
CID 9493670
(2S)-1-[4-(benzenesulfonyl)piperazin-1-yl]-2-piperidin-1-ium-1-ylpropan-1-one
CID 9249678
2-[4-(benzenesulfonyl)piperazin-1-yl]-N-(2-methylbutan-2-yl)propanamide
CID 74628799
(2R)-2-[4-(benzenesulfonyl)piperazin-1-ium-1-yl]-N-[2-[(2S)-butan-2-yl]phenyl]propanamide
CID 8743302
(2R)-2-[4-(benzenesulfonyl)piperazin-1-ium-1-yl]-N-[2-(4-fluorophenyl)ethyl]propanamide
CID 8743342
(2R)-2-[4-(benzenesulfonyl)piperazin-1-ium-1-yl]-1-[(3R,5R)-3,5-dimethylpiperidin-1-yl]propan-1-one
CID 8743282

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[4-(benzenesulfonyl)piperazin-1-ium-1-yl]-N-tert-butylpropanamide?
The IUPAC name of (2R)-2-[4-(benzenesulfonyl)piperazin-1-ium-1-yl]-N-tert-butylpropanamide (CID 9493907) is (2R)-2-[4-(benzenesulfonyl)piperazin-1-ium-1-yl]-N-tert-butylpropanamide.
What is the SMILES notation for (2R)-2-[4-(benzenesulfonyl)piperazin-1-ium-1-yl]-N-tert-butylpropanamide?
The canonical SMILES for (2R)-2-[4-(benzenesulfonyl)piperazin-1-ium-1-yl]-N-tert-butylpropanamide is C[C@H](C(=O)NC(C)(C)C)[NH+]1CCN(S(=O)(=O)c2ccccc2)CC1.
What is the InChIKey of (2R)-2-[4-(benzenesulfonyl)piperazin-1-ium-1-yl]-N-tert-butylpropanamide?
The InChIKey is OULJVXDMHSFMDB-CQSZACIVSA-O. The full InChI is InChI=1S/C17H27N3O3S/c1-14(16(21)18-17(2,3)4)19-10-12-20(13-11-19)24(22,23)15-8-6-5-7-9-15/h5-9,14H,10-13H2,1-4H3,(H,18,21)/p+1/t14-/m1/s1.
What are the key properties of (2R)-2-[4-(benzenesulfonyl)piperazin-1-ium-1-yl]-N-tert-butylpropanamide?
(2R)-2-[4-(benzenesulfonyl)piperazin-1-ium-1-yl]-N-tert-butylpropanamide has a molecular weight of 354.50 g/mol, XLogP of -0.12, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[4-(benzenesulfonyl)piperazin-1-ium-1-yl]-N-tert-butylpropanamide is sourced from PubChem (CID 9493907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).