(2R)-N,N-dimethyl-2-[4-(4-methylphenyl)sulfonylpiperazin-1-ium-1-yl]propanamide

C16H26N3O3S+ — CID 8691966

IUPAC(2R)-N,N-dimethyl-2-[4-(4-methylphenyl)sulfonylpiperazin-1-ium-1-yl]propanamide
SMILESCc1ccc(S(=O)(=O)N2CC[NH+]([C@H](C)C(=O)N(C)C)CC2)cc1
InChIInChI=1S/C16H25N3O3S/c1-13-5-7-15(8-6-13)23(21,22)19-11-9-18(10-12-19)14(2)16(20)17(3)4/h5-8,14H,9-12H2,1-4H3/p+1/t14-/m1/s1
InChIKeyLSSAXPYSYCCTRV-CQSZACIVSA-O
MW340.47 g/mol
LogP-0.64
Rot. Bonds4

About (2R)-N,N-dimethyl-2-[4-(4-methylphenyl)sulfonylpiperazin-1-ium-1-yl]propanamide

(2R)-N,N-dimethyl-2-[4-(4-methylphenyl)sulfonylpiperazin-1-ium-1-yl]propanamide (PubChem CID 8691966) has the molecular formula C16H26N3O3S+ and a molecular weight of 340.47 g/mol. Its IUPAC name is (2R)-N,N-dimethyl-2-[4-(4-methylphenyl)sulfonylpiperazin-1-ium-1-yl]propanamide.

Molecular Properties

Compound Name(2R)-N,N-dimethyl-2-[4-(4-methylphenyl)sulfonylpiperazin-1-ium-1-yl]propanamide
PubChem CID8691966
Molecular FormulaC16H26N3O3S+
Molecular Weight340.47 g/mol
Exact Mass340.17
IUPAC Name(2R)-N,N-dimethyl-2-[4-(4-methylphenyl)sulfonylpiperazin-1-ium-1-yl]propanamide
SMILESCc1ccc(S(=O)(=O)N2CC[NH+]([C@H](C)C(=O)N(C)C)CC2)cc1
InChIInChI=1S/C16H25N3O3S/c1-13-5-7-15(8-6-13)23(21,22)19-11-9-18(10-12-19)14(2)16(20)17(3)4/h5-8,14H,9-12H2,1-4H3/p+1/t14-/m1/s1
InChIKeyLSSAXPYSYCCTRV-CQSZACIVSA-O
XLogP-0.64
TPSA62.13 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.47
LogP ≤ 5-0.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(2S)-2-[4-(4-tert-butylphenyl)sulfonylpiperazin-1-ium-1-yl]-N,N-dimethylpropanamide
CID 8621312
(2R)-2-[4-(4-cyclohexylphenyl)sulfonylpiperazin-1-ium-1-yl]-N,N-dimethylpropanamide
CID 8694803
(2S)-2-[4-(2,3-dihydro-1H-inden-5-ylsulfonyl)piperazin-1-ium-1-yl]-N,N-dimethylpropanamide
CID 8599780
1-(4-methylphenyl)sulfonyl-4-propan-2-ylpiperazin-4-ium
CID 4743157
(2S)-1-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-2-[4-(4-methylphenyl)sulfonylpiperazin-1-ium-1-yl]propan-1-one
CID 8742764
1-[(2S)-butan-2-yl]-4-(4-methylphenyl)sulfonylpiperazin-1-ium
CID 6944872
(2R)-2-[4-(4-chlorophenyl)sulfonylpiperazin-1-ium-1-yl]-N-cyclohexyl-N-methylpropanamide
CID 8512111
(2S)-2-[4-(4-fluorophenyl)sulfonylpiperazin-1-ium-1-yl]propanamide
CID 8747111
(2S)-N-cyclohexyl-2-[4-(4-methoxyphenyl)sulfonylpiperazin-1-ium-1-yl]-N-methylpropanamide
CID 8746180
(2R)-2-[4-(3,4-dimethylphenyl)sulfonylpiperazin-1-ium-1-yl]-N-[(4-methylphenyl)methyl]propanamide
CID 9493647
(2S)-2-[4-(3,4-dimethylphenyl)sulfonylpiperazin-1-ium-1-yl]-N-[(4-methylphenyl)methyl]propanamide
CID 9493650
(2R)-2-(azepan-1-ium-1-yl)-N-(4-piperidin-1-ylsulfonylphenyl)propanamide
CID 9110381

Frequently Asked Questions

What is the IUPAC name of (2R)-N,N-dimethyl-2-[4-(4-methylphenyl)sulfonylpiperazin-1-ium-1-yl]propanamide?
The IUPAC name of (2R)-N,N-dimethyl-2-[4-(4-methylphenyl)sulfonylpiperazin-1-ium-1-yl]propanamide (CID 8691966) is (2R)-N,N-dimethyl-2-[4-(4-methylphenyl)sulfonylpiperazin-1-ium-1-yl]propanamide.
What is the SMILES notation for (2R)-N,N-dimethyl-2-[4-(4-methylphenyl)sulfonylpiperazin-1-ium-1-yl]propanamide?
The canonical SMILES for (2R)-N,N-dimethyl-2-[4-(4-methylphenyl)sulfonylpiperazin-1-ium-1-yl]propanamide is Cc1ccc(S(=O)(=O)N2CC[NH+]([C@H](C)C(=O)N(C)C)CC2)cc1.
What is the InChIKey of (2R)-N,N-dimethyl-2-[4-(4-methylphenyl)sulfonylpiperazin-1-ium-1-yl]propanamide?
The InChIKey is LSSAXPYSYCCTRV-CQSZACIVSA-O. The full InChI is InChI=1S/C16H25N3O3S/c1-13-5-7-15(8-6-13)23(21,22)19-11-9-18(10-12-19)14(2)16(20)17(3)4/h5-8,14H,9-12H2,1-4H3/p+1/t14-/m1/s1.
What are the key properties of (2R)-N,N-dimethyl-2-[4-(4-methylphenyl)sulfonylpiperazin-1-ium-1-yl]propanamide?
(2R)-N,N-dimethyl-2-[4-(4-methylphenyl)sulfonylpiperazin-1-ium-1-yl]propanamide has a molecular weight of 340.47 g/mol, XLogP of -0.64, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-N,N-dimethyl-2-[4-(4-methylphenyl)sulfonylpiperazin-1-ium-1-yl]propanamide is sourced from PubChem (CID 8691966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).