(2R)-N-(4-acetylphenyl)-2-[4-(benzenesulfonyl)piperazin-1-ium-1-yl]propanamide

C21H26N3O4S+ — CID 8004143

IUPAC(2R)-N-(4-acetylphenyl)-2-[4-(benzenesulfonyl)piperazin-1-ium-1-yl]propanamide
SMILESCC(=O)c1ccc(NC(=O)[C@@H](C)[NH+]2CCN(S(=O)(=O)c3ccccc3)CC2)cc1
InChIInChI=1S/C21H25N3O4S/c1-16(21(26)22-19-10-8-18(9-11-19)17(2)25)23-12-14-24(15-13-23)29(27,28)20-6-4-3-5-7-20/h3-11,16H,12-15H2,1-2H3,(H,22,26)/p+1/t16-/m1/s1
InChIKeyJFYFGMUSPCPVHS-MRXNPFEDSA-O
MW416.52 g/mol
LogP0.81
Rot. Bonds6

About (2R)-N-(4-acetylphenyl)-2-[4-(benzenesulfonyl)piperazin-1-ium-1-yl]propanamide

(2R)-N-(4-acetylphenyl)-2-[4-(benzenesulfonyl)piperazin-1-ium-1-yl]propanamide (PubChem CID 8004143) has the molecular formula C21H26N3O4S+ and a molecular weight of 416.52 g/mol. Its IUPAC name is (2R)-N-(4-acetylphenyl)-2-[4-(benzenesulfonyl)piperazin-1-ium-1-yl]propanamide.

Molecular Properties

Compound Name(2R)-N-(4-acetylphenyl)-2-[4-(benzenesulfonyl)piperazin-1-ium-1-yl]propanamide
PubChem CID8004143
Molecular FormulaC21H26N3O4S+
Molecular Weight416.52 g/mol
Exact Mass416.16
IUPAC Name(2R)-N-(4-acetylphenyl)-2-[4-(benzenesulfonyl)piperazin-1-ium-1-yl]propanamide
SMILESCC(=O)c1ccc(NC(=O)[C@@H](C)[NH+]2CCN(S(=O)(=O)c3ccccc3)CC2)cc1
InChIInChI=1S/C21H25N3O4S/c1-16(21(26)22-19-10-8-18(9-11-19)17(2)25)23-12-14-24(15-13-23)29(27,28)20-6-4-3-5-7-20/h3-11,16H,12-15H2,1-2H3,(H,22,26)/p+1/t16-/m1/s1
InChIKeyJFYFGMUSPCPVHS-MRXNPFEDSA-O
XLogP0.81
TPSA87.99 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.52
LogP ≤ 50.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(2R)-2-[4-(benzenesulfonyl)piperazin-1-ium-1-yl]-N-(4-methoxyphenyl)propanamide
CID 9493902
(2S)-2-[4-(benzenesulfonyl)piperazin-1-ium-1-yl]-N-methylpropanamide
CID 8692524
(2S)-2-[4-(benzenesulfonyl)piperazin-1-ium-1-yl]-N-(2,3-dihydro-1H-inden-5-yl)propanamide
CID 9493976
(2R)-2-[4-(benzenesulfonyl)piperazin-1-ium-1-yl]-N-(2,3-dihydro-1H-inden-5-yl)propanamide
CID 9493979
(2R)-2-(azepan-1-ium-1-yl)-N-(4-piperidin-1-ylsulfonylphenyl)propanamide
CID 9110381
(2S)-2-[4-(3,4-dimethylphenyl)sulfonylpiperazin-1-ium-1-yl]-N-phenylpropanamide
CID 2656181
(2S)-2-[4-(4-acetylphenyl)sulfonylpiperazin-1-ium-1-yl]-N-cyclopropylpropanamide
CID 8710753
(2S)-2-[4-(benzenesulfonyl)piperazin-1-ium-1-yl]-N-(2,6-difluorophenyl)propanamide
CID 9493941
(2R)-N-(4-acetylphenyl)-2-(4-methylpiperazine-1,4-diium-1-yl)propanamide
CID 8896665
(2S)-2-[4-(4-acetylphenyl)sulfonylpiperazin-1-ium-1-yl]-N-cyclopentylpropanamide
CID 9337827
(2R)-2-[4-(benzenesulfonyl)piperazin-1-ium-1-yl]-N-tert-butylpropanamide
CID 9493907
methyl N-[(2S)-2-[4-(benzenesulfonyl)piperazin-1-ium-1-yl]propanoyl]carbamate
CID 8692674

Frequently Asked Questions

What is the IUPAC name of (2R)-N-(4-acetylphenyl)-2-[4-(benzenesulfonyl)piperazin-1-ium-1-yl]propanamide?
The IUPAC name of (2R)-N-(4-acetylphenyl)-2-[4-(benzenesulfonyl)piperazin-1-ium-1-yl]propanamide (CID 8004143) is (2R)-N-(4-acetylphenyl)-2-[4-(benzenesulfonyl)piperazin-1-ium-1-yl]propanamide.
What is the SMILES notation for (2R)-N-(4-acetylphenyl)-2-[4-(benzenesulfonyl)piperazin-1-ium-1-yl]propanamide?
The canonical SMILES for (2R)-N-(4-acetylphenyl)-2-[4-(benzenesulfonyl)piperazin-1-ium-1-yl]propanamide is CC(=O)c1ccc(NC(=O)[C@@H](C)[NH+]2CCN(S(=O)(=O)c3ccccc3)CC2)cc1.
What is the InChIKey of (2R)-N-(4-acetylphenyl)-2-[4-(benzenesulfonyl)piperazin-1-ium-1-yl]propanamide?
The InChIKey is JFYFGMUSPCPVHS-MRXNPFEDSA-O. The full InChI is InChI=1S/C21H25N3O4S/c1-16(21(26)22-19-10-8-18(9-11-19)17(2)25)23-12-14-24(15-13-23)29(27,28)20-6-4-3-5-7-20/h3-11,16H,12-15H2,1-2H3,(H,22,26)/p+1/t16-/m1/s1.
What are the key properties of (2R)-N-(4-acetylphenyl)-2-[4-(benzenesulfonyl)piperazin-1-ium-1-yl]propanamide?
(2R)-N-(4-acetylphenyl)-2-[4-(benzenesulfonyl)piperazin-1-ium-1-yl]propanamide has a molecular weight of 416.52 g/mol, XLogP of 0.81, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-N-(4-acetylphenyl)-2-[4-(benzenesulfonyl)piperazin-1-ium-1-yl]propanamide is sourced from PubChem (CID 8004143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).