N-[(2R)-heptan-2-yl]-2-[4-(4-methylphenyl)sulfonylpiperazin-1-ium-1-yl]acetamide

C20H34N3O3S+ — CID 8692184

IUPACN-[(2R)-heptan-2-yl]-2-[4-(4-methylphenyl)sulfonylpiperazin-1-ium-1-yl]acetamide
SMILESCCCCC[C@@H](C)NC(=O)C[NH+]1CCN(S(=O)(=O)c2ccc(C)cc2)CC1
InChIInChI=1S/C20H33N3O3S/c1-4-5-6-7-18(3)21-20(24)16-22-12-14-23(15-13-22)27(25,26)19-10-8-17(2)9-11-19/h8-11,18H,4-7,12-16H2,1-3H3,(H,21,24)/p+1/t18-/m1/s1
InChIKeyNRWZEWFIXJVUCF-GOSISDBHSA-O
MW396.58 g/mol
LogP0.97
Rot. Bonds9

About N-[(2R)-heptan-2-yl]-2-[4-(4-methylphenyl)sulfonylpiperazin-1-ium-1-yl]acetamide

N-[(2R)-heptan-2-yl]-2-[4-(4-methylphenyl)sulfonylpiperazin-1-ium-1-yl]acetamide (PubChem CID 8692184) has the molecular formula C20H34N3O3S+ and a molecular weight of 396.58 g/mol. Its IUPAC name is N-[(2R)-heptan-2-yl]-2-[4-(4-methylphenyl)sulfonylpiperazin-1-ium-1-yl]acetamide.

Molecular Properties

Compound NameN-[(2R)-heptan-2-yl]-2-[4-(4-methylphenyl)sulfonylpiperazin-1-ium-1-yl]acetamide
PubChem CID8692184
Molecular FormulaC20H34N3O3S+
Molecular Weight396.58 g/mol
Exact Mass396.23
IUPAC NameN-[(2R)-heptan-2-yl]-2-[4-(4-methylphenyl)sulfonylpiperazin-1-ium-1-yl]acetamide
SMILESCCCCC[C@@H](C)NC(=O)C[NH+]1CCN(S(=O)(=O)c2ccc(C)cc2)CC1
InChIInChI=1S/C20H33N3O3S/c1-4-5-6-7-18(3)21-20(24)16-22-12-14-23(15-13-22)27(25,26)19-10-8-17(2)9-11-19/h8-11,18H,4-7,12-16H2,1-3H3,(H,21,24)/p+1/t18-/m1/s1
InChIKeyNRWZEWFIXJVUCF-GOSISDBHSA-O
XLogP0.97
TPSA70.92 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.58
LogP ≤ 50.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[4-(4-methylphenyl)sulfonylpiperazin-1-ium-1-yl]-N-pentan-3-ylacetamide
CID 8742992
2-[4-(4-methylphenyl)sulfonylpiperazin-1-ium-1-yl]-N-pentylacetamide
CID 8692174
N-[(2R)-heptan-2-yl]-2-[4-(2-nitrophenyl)sulfonylpiperazin-1-ium-1-yl]acetamide
CID 8687831
methyl (2S,3S)-3-methyl-2-[[2-[4-(4-methylphenyl)sulfonylpiperazin-1-ium-1-yl]acetyl]amino]pentanoate
CID 8692094
2-[4-(benzenesulfonyl)piperazin-1-ium-1-yl]-N-[(2R)-butan-2-yl]acetamide
CID 8743707
N-[(2S)-butan-2-yl]-2-[4-[4-[(2S)-butan-2-yl]phenyl]sulfonylpiperazin-1-ium-1-yl]acetamide
CID 9289013
2-[4-(4-methylphenyl)sulfonylpiperazin-1-ium-1-yl]-N-(propan-2-ylcarbamoyl)acetamide
CID 8742670
N-[(2R)-3-methylbutan-2-yl]-2-[4-(4-propylphenyl)sulfonylpiperazin-1-ium-1-yl]acetamide
CID 8678549
N-[(1R)-1-(furan-2-yl)ethyl]-2-[4-(4-methylphenyl)sulfonylpiperazin-1-ium-1-yl]acetamide
CID 8692168
N-(3-methylbutylcarbamoyl)-2-[4-(4-methylphenyl)sulfonylpiperazin-1-ium-1-yl]acetamide
CID 8742721
2-[4-(benzenesulfonyl)piperazin-1-ium-1-yl]-N-[(1R)-1-(4-methylphenyl)propyl]acetamide
CID 8743501
N-[(2S)-pentan-2-yl]-2-[4-[3-(trifluoromethyl)phenyl]sulfonylpiperazin-1-ium-1-yl]acetamide
CID 8748463

Frequently Asked Questions

What is the IUPAC name of N-[(2R)-heptan-2-yl]-2-[4-(4-methylphenyl)sulfonylpiperazin-1-ium-1-yl]acetamide?
The IUPAC name of N-[(2R)-heptan-2-yl]-2-[4-(4-methylphenyl)sulfonylpiperazin-1-ium-1-yl]acetamide (CID 8692184) is N-[(2R)-heptan-2-yl]-2-[4-(4-methylphenyl)sulfonylpiperazin-1-ium-1-yl]acetamide.
What is the SMILES notation for N-[(2R)-heptan-2-yl]-2-[4-(4-methylphenyl)sulfonylpiperazin-1-ium-1-yl]acetamide?
The canonical SMILES for N-[(2R)-heptan-2-yl]-2-[4-(4-methylphenyl)sulfonylpiperazin-1-ium-1-yl]acetamide is CCCCC[C@@H](C)NC(=O)C[NH+]1CCN(S(=O)(=O)c2ccc(C)cc2)CC1.
What is the InChIKey of N-[(2R)-heptan-2-yl]-2-[4-(4-methylphenyl)sulfonylpiperazin-1-ium-1-yl]acetamide?
The InChIKey is NRWZEWFIXJVUCF-GOSISDBHSA-O. The full InChI is InChI=1S/C20H33N3O3S/c1-4-5-6-7-18(3)21-20(24)16-22-12-14-23(15-13-22)27(25,26)19-10-8-17(2)9-11-19/h8-11,18H,4-7,12-16H2,1-3H3,(H,21,24)/p+1/t18-/m1/s1.
What are the key properties of N-[(2R)-heptan-2-yl]-2-[4-(4-methylphenyl)sulfonylpiperazin-1-ium-1-yl]acetamide?
N-[(2R)-heptan-2-yl]-2-[4-(4-methylphenyl)sulfonylpiperazin-1-ium-1-yl]acetamide has a molecular weight of 396.58 g/mol, XLogP of 0.97, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2R)-heptan-2-yl]-2-[4-(4-methylphenyl)sulfonylpiperazin-1-ium-1-yl]acetamide is sourced from PubChem (CID 8692184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).