(2R)-N-(methylcarbamoyl)-2-[4-(2,4,6-trimethylphenyl)sulfonylpiperazin-1-ium-1-yl]propanamide

C18H29N4O4S+ — CID 8748050

IUPAC(2R)-N-(methylcarbamoyl)-2-[4-(2,4,6-trimethylphenyl)sulfonylpiperazin-1-ium-1-yl]propanamide
SMILESCNC(=O)NC(=O)[C@@H](C)[NH+]1CCN(S(=O)(=O)c2c(C)cc(C)cc2C)CC1
InChIInChI=1S/C18H28N4O4S/c1-12-10-13(2)16(14(3)11-12)27(25,26)22-8-6-21(7-9-22)15(4)17(23)20-18(24)19-5/h10-11,15H,6-9H2,1-5H3,(H2,19,20,23,24)/p+1/t15-/m1/s1
InChIKeyPQHDYNLNDGXTAS-OAHLLOKOSA-O
MW397.52 g/mol
LogP-0.65
Rot. Bonds4

About (2R)-N-(methylcarbamoyl)-2-[4-(2,4,6-trimethylphenyl)sulfonylpiperazin-1-ium-1-yl]propanamide

(2R)-N-(methylcarbamoyl)-2-[4-(2,4,6-trimethylphenyl)sulfonylpiperazin-1-ium-1-yl]propanamide (PubChem CID 8748050) has the molecular formula C18H29N4O4S+ and a molecular weight of 397.52 g/mol. Its IUPAC name is (2R)-N-(methylcarbamoyl)-2-[4-(2,4,6-trimethylphenyl)sulfonylpiperazin-1-ium-1-yl]propanamide.

Molecular Properties

Compound Name(2R)-N-(methylcarbamoyl)-2-[4-(2,4,6-trimethylphenyl)sulfonylpiperazin-1-ium-1-yl]propanamide
PubChem CID8748050
Molecular FormulaC18H29N4O4S+
Molecular Weight397.52 g/mol
Exact Mass397.19
IUPAC Name(2R)-N-(methylcarbamoyl)-2-[4-(2,4,6-trimethylphenyl)sulfonylpiperazin-1-ium-1-yl]propanamide
SMILESCNC(=O)NC(=O)[C@@H](C)[NH+]1CCN(S(=O)(=O)c2c(C)cc(C)cc2C)CC1
InChIInChI=1S/C18H28N4O4S/c1-12-10-13(2)16(14(3)11-12)27(25,26)22-8-6-21(7-9-22)15(4)17(23)20-18(24)19-5/h10-11,15H,6-9H2,1-5H3,(H2,19,20,23,24)/p+1/t15-/m1/s1
InChIKeyPQHDYNLNDGXTAS-OAHLLOKOSA-O
XLogP-0.65
TPSA100.02 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.52
LogP ≤ 5-0.65
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

(2S)-N-ethyl-2-[4-(2,4,6-trimethylphenyl)sulfonylpiperazin-1-ium-1-yl]propanamide
CID 8689073
(2R)-2-[4-(3-fluorophenyl)sulfonylpiperazin-1-ium-1-yl]-N-(methylcarbamoyl)propanamide
CID 8966358
(2R)-2-[4-(3-chloro-4-fluorophenyl)sulfonylpiperazin-1-ium-1-yl]-N-(methylcarbamoyl)propanamide
CID 9349031
(2S)-N-(tert-butylcarbamoyl)-2-[4-(3,4-dimethylphenyl)sulfonylpiperazin-1-ium-1-yl]propanamide
CID 9493670
[1-oxo-1-(propan-2-ylcarbamoylamino)propan-2-yl] 1-(2,4,6-trimethylphenyl)sulfonylpiperidine-4-carboxylate
CID 55421412
(2S)-N-(methylcarbamoyl)-2-(4-pyridin-1-ium-2-ylpiperazin-1-ium-1-yl)propanamide
CID 2539861
N,N-dimethyl-4-(2,4,6-trimethylphenyl)sulfonylpiperazine-1-carboxamide
CID 971390
(2S)-2-[4-(benzenesulfonyl)piperazin-1-ium-1-yl]-N-methylpropanamide
CID 8692524
(2S)-2-methyl-1-[4-(2,4,6-trimethylphenyl)sulfonylpiperazin-1-yl]butan-1-one
CID 30288288
(2R)-2-[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-ium-1-yl]-N-phenylpropanamide
CID 8512316
N-[1-(2,4,6-trimethylphenyl)sulfonylpiperidin-4-yl]acetamide
CID 49458647
N-[(2R)-3-methylbutan-2-yl]-2-[4-(2,4,6-trimethylphenyl)sulfonylpiperazin-1-yl]acetamide
CID 8553724

Frequently Asked Questions

What is the IUPAC name of (2R)-N-(methylcarbamoyl)-2-[4-(2,4,6-trimethylphenyl)sulfonylpiperazin-1-ium-1-yl]propanamide?
The IUPAC name of (2R)-N-(methylcarbamoyl)-2-[4-(2,4,6-trimethylphenyl)sulfonylpiperazin-1-ium-1-yl]propanamide (CID 8748050) is (2R)-N-(methylcarbamoyl)-2-[4-(2,4,6-trimethylphenyl)sulfonylpiperazin-1-ium-1-yl]propanamide.
What is the SMILES notation for (2R)-N-(methylcarbamoyl)-2-[4-(2,4,6-trimethylphenyl)sulfonylpiperazin-1-ium-1-yl]propanamide?
The canonical SMILES for (2R)-N-(methylcarbamoyl)-2-[4-(2,4,6-trimethylphenyl)sulfonylpiperazin-1-ium-1-yl]propanamide is CNC(=O)NC(=O)[C@@H](C)[NH+]1CCN(S(=O)(=O)c2c(C)cc(C)cc2C)CC1.
What is the InChIKey of (2R)-N-(methylcarbamoyl)-2-[4-(2,4,6-trimethylphenyl)sulfonylpiperazin-1-ium-1-yl]propanamide?
The InChIKey is PQHDYNLNDGXTAS-OAHLLOKOSA-O. The full InChI is InChI=1S/C18H28N4O4S/c1-12-10-13(2)16(14(3)11-12)27(25,26)22-8-6-21(7-9-22)15(4)17(23)20-18(24)19-5/h10-11,15H,6-9H2,1-5H3,(H2,19,20,23,24)/p+1/t15-/m1/s1.
What are the key properties of (2R)-N-(methylcarbamoyl)-2-[4-(2,4,6-trimethylphenyl)sulfonylpiperazin-1-ium-1-yl]propanamide?
(2R)-N-(methylcarbamoyl)-2-[4-(2,4,6-trimethylphenyl)sulfonylpiperazin-1-ium-1-yl]propanamide has a molecular weight of 397.52 g/mol, XLogP of -0.65, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-N-(methylcarbamoyl)-2-[4-(2,4,6-trimethylphenyl)sulfonylpiperazin-1-ium-1-yl]propanamide is sourced from PubChem (CID 8748050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).