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

C18H30N3O3S+ — CID 8689073

IUPAC(2S)-N-ethyl-2-[4-(2,4,6-trimethylphenyl)sulfonylpiperazin-1-ium-1-yl]propanamide
SMILESCCNC(=O)[C@H](C)[NH+]1CCN(S(=O)(=O)c2c(C)cc(C)cc2C)CC1
InChIInChI=1S/C18H29N3O3S/c1-6-19-18(22)16(5)20-7-9-21(10-8-20)25(23,24)17-14(3)11-13(2)12-15(17)4/h11-12,16H,6-10H2,1-5H3,(H,19,22)/p+1/t16-/m0/s1
InChIKeyBNULWYSYANZHFJ-INIZCTEOSA-O
MW368.52 g/mol
LogP0.03
Rot. Bonds5

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

(2S)-N-ethyl-2-[4-(2,4,6-trimethylphenyl)sulfonylpiperazin-1-ium-1-yl]propanamide (PubChem CID 8689073) has the molecular formula C18H30N3O3S+ and a molecular weight of 368.52 g/mol. Its IUPAC name is (2S)-N-ethyl-2-[4-(2,4,6-trimethylphenyl)sulfonylpiperazin-1-ium-1-yl]propanamide.

Molecular Properties

Compound Name(2S)-N-ethyl-2-[4-(2,4,6-trimethylphenyl)sulfonylpiperazin-1-ium-1-yl]propanamide
PubChem CID8689073
Molecular FormulaC18H30N3O3S+
Molecular Weight368.52 g/mol
Exact Mass368.20
IUPAC Name(2S)-N-ethyl-2-[4-(2,4,6-trimethylphenyl)sulfonylpiperazin-1-ium-1-yl]propanamide
SMILESCCNC(=O)[C@H](C)[NH+]1CCN(S(=O)(=O)c2c(C)cc(C)cc2C)CC1
InChIInChI=1S/C18H29N3O3S/c1-6-19-18(22)16(5)20-7-9-21(10-8-20)25(23,24)17-14(3)11-13(2)12-15(17)4/h11-12,16H,6-10H2,1-5H3,(H,19,22)/p+1/t16-/m0/s1
InChIKeyBNULWYSYANZHFJ-INIZCTEOSA-O
XLogP0.03
TPSA70.92 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.52
LogP ≤ 50.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(2R)-N-(methylcarbamoyl)-2-[4-(2,4,6-trimethylphenyl)sulfonylpiperazin-1-ium-1-yl]propanamide
CID 8748050
(2R)-2-[4-(2,3-dihydro-1H-inden-5-ylsulfonyl)piperazin-1-ium-1-yl]-N-ethylpropanamide
CID 8599792
(2S)-2-methyl-1-[4-(2,4,6-trimethylphenyl)sulfonylpiperazin-1-yl]butan-1-one
CID 30288288
(2S)-N-ethyl-2-[4-[2-(trifluoromethyl)phenyl]sulfonylpiperazin-1-ium-1-yl]propanamide
CID 8689855
N-[[1-(2,4,6-trimethylphenyl)sulfonylpiperidin-4-yl]methyl]ethanamine
CID 119990592
(2S)-2-[4-(3,4-dimethylphenyl)sulfonylpiperazin-1-ium-1-yl]-N-[(4-methylphenyl)methyl]propanamide
CID 9493650
(2R)-2-[4-(3,4-dimethylphenyl)sulfonylpiperazin-1-ium-1-yl]-N-[(4-methylphenyl)methyl]propanamide
CID 9493647
N-[(2S)-pentan-2-yl]-1-(2,4,6-trimethylphenyl)sulfonylpiperidine-4-carboxamide
CID 1090427
(2S)-2-[4-(2,4-dimethylphenyl)sulfonylpiperazin-1-ium-1-yl]-N-(4-ethylphenyl)propanamide
CID 2407586
N-[(2R)-3-methylbutan-2-yl]-2-[4-(2,4,6-trimethylphenyl)sulfonylpiperazin-1-yl]acetamide
CID 8553724
N,N-dimethyl-4-(2,4,6-trimethylphenyl)sulfonylpiperazine-1-carboxamide
CID 971390
1-(2-chloroprop-2-enyl)-4-(2,4,6-trimethylphenyl)sulfonylpiperazin-1-ium
CID 8689036

Frequently Asked Questions

What is the IUPAC name of (2S)-N-ethyl-2-[4-(2,4,6-trimethylphenyl)sulfonylpiperazin-1-ium-1-yl]propanamide?
The IUPAC name of (2S)-N-ethyl-2-[4-(2,4,6-trimethylphenyl)sulfonylpiperazin-1-ium-1-yl]propanamide (CID 8689073) is (2S)-N-ethyl-2-[4-(2,4,6-trimethylphenyl)sulfonylpiperazin-1-ium-1-yl]propanamide.
What is the SMILES notation for (2S)-N-ethyl-2-[4-(2,4,6-trimethylphenyl)sulfonylpiperazin-1-ium-1-yl]propanamide?
The canonical SMILES for (2S)-N-ethyl-2-[4-(2,4,6-trimethylphenyl)sulfonylpiperazin-1-ium-1-yl]propanamide is CCNC(=O)[C@H](C)[NH+]1CCN(S(=O)(=O)c2c(C)cc(C)cc2C)CC1.
What is the InChIKey of (2S)-N-ethyl-2-[4-(2,4,6-trimethylphenyl)sulfonylpiperazin-1-ium-1-yl]propanamide?
The InChIKey is BNULWYSYANZHFJ-INIZCTEOSA-O. The full InChI is InChI=1S/C18H29N3O3S/c1-6-19-18(22)16(5)20-7-9-21(10-8-20)25(23,24)17-14(3)11-13(2)12-15(17)4/h11-12,16H,6-10H2,1-5H3,(H,19,22)/p+1/t16-/m0/s1.
What are the key properties of (2S)-N-ethyl-2-[4-(2,4,6-trimethylphenyl)sulfonylpiperazin-1-ium-1-yl]propanamide?
(2S)-N-ethyl-2-[4-(2,4,6-trimethylphenyl)sulfonylpiperazin-1-ium-1-yl]propanamide has a molecular weight of 368.52 g/mol, XLogP of 0.03, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-ethyl-2-[4-(2,4,6-trimethylphenyl)sulfonylpiperazin-1-ium-1-yl]propanamide is sourced from PubChem (CID 8689073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).