(2S)-2-[4-(2,4-dimethylphenyl)sulfonylpiperazin-1-ium-1-yl]-N-(4-ethylphenyl)propanamide

C23H32N3O3S+ — CID 2407586

IUPAC(2S)-2-[4-(2,4-dimethylphenyl)sulfonylpiperazin-1-ium-1-yl]-N-(4-ethylphenyl)propanamide
SMILESCCc1ccc(NC(=O)[C@H](C)[NH+]2CCN(S(=O)(=O)c3ccc(C)cc3C)CC2)cc1
InChIInChI=1S/C23H31N3O3S/c1-5-20-7-9-21(10-8-20)24-23(27)19(4)25-12-14-26(15-13-25)30(28,29)22-11-6-17(2)16-18(22)3/h6-11,16,19H,5,12-15H2,1-4H3,(H,24,27)/p+1/t19-/m0/s1
InChIKeyNNCGEPTVWNULGW-IBGZPJMESA-O
MW430.59 g/mol
LogP1.78
Rot. Bonds6

About (2S)-2-[4-(2,4-dimethylphenyl)sulfonylpiperazin-1-ium-1-yl]-N-(4-ethylphenyl)propanamide

(2S)-2-[4-(2,4-dimethylphenyl)sulfonylpiperazin-1-ium-1-yl]-N-(4-ethylphenyl)propanamide (PubChem CID 2407586) has the molecular formula C23H32N3O3S+ and a molecular weight of 430.59 g/mol. Its IUPAC name is (2S)-2-[4-(2,4-dimethylphenyl)sulfonylpiperazin-1-ium-1-yl]-N-(4-ethylphenyl)propanamide.

Molecular Properties

Compound Name(2S)-2-[4-(2,4-dimethylphenyl)sulfonylpiperazin-1-ium-1-yl]-N-(4-ethylphenyl)propanamide
PubChem CID2407586
Molecular FormulaC23H32N3O3S+
Molecular Weight430.59 g/mol
Exact Mass430.22
IUPAC Name(2S)-2-[4-(2,4-dimethylphenyl)sulfonylpiperazin-1-ium-1-yl]-N-(4-ethylphenyl)propanamide
SMILESCCc1ccc(NC(=O)[C@H](C)[NH+]2CCN(S(=O)(=O)c3ccc(C)cc3C)CC2)cc1
InChIInChI=1S/C23H31N3O3S/c1-5-20-7-9-21(10-8-20)24-23(27)19(4)25-12-14-26(15-13-25)30(28,29)22-11-6-17(2)16-18(22)3/h6-11,16,19H,5,12-15H2,1-4H3,(H,24,27)/p+1/t19-/m0/s1
InChIKeyNNCGEPTVWNULGW-IBGZPJMESA-O
XLogP1.78
TPSA70.92 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.59
LogP ≤ 51.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(2R)-2-[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-ium-1-yl]-N-phenylpropanamide
CID 8512316
(2S)-2-[4-(2,4-dimethylphenyl)sulfonylpiperazin-1-ium-1-yl]propanamide
CID 8730579
N-[4-[4-(2,4-dimethylphenyl)sulfonylpiperazine-1-carbonyl]phenyl]-2-methylpropanamide
CID 46407162
(2S)-2-[4-(2,4-dimethylphenyl)sulfonylpiperazin-1-ium-1-yl]-N-[(1S,2S)-2-methylcyclohexyl]propanamide
CID 11932566
1-[1-(2,4-dimethylphenyl)sulfonylpiperidin-4-yl]-2-(4-ethylphenyl)ethanone
CID 162013524
(2S)-N-(4-acetylphenyl)-2-[4-(2,4-dimethylphenyl)sulfonylpiperazin-1-yl]propanamide
CID 2368604
1-[4-(2,4-dimethylphenyl)sulfonylpiperazin-1-yl]-2-(4-ethylpyridin-1-ium-1-yl)ethanone
CID 8857020
ethyl 4-[[1-(2,4-dimethylphenyl)sulfonylpiperidine-4-carbonyl]amino]benzoate
CID 26253148
(2S)-2-[4-(3,4-dimethylphenyl)sulfonylpiperazin-1-ium-1-yl]-N-phenylpropanamide
CID 2656181
1-(2,4-dimethylphenyl)sulfonyl-4-ethylsulfonylpiperazine
CID 78788595
1-(2,4-dimethylphenyl)sulfonyl-N-(4-hydroxyphenyl)piperidine-4-carboxamide
CID 71540714
N-(4-bromophenyl)-2-[4-(2,4-dimethylphenyl)sulfonylpiperazin-1-yl]acetamide
CID 1178330

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[4-(2,4-dimethylphenyl)sulfonylpiperazin-1-ium-1-yl]-N-(4-ethylphenyl)propanamide?
The IUPAC name of (2S)-2-[4-(2,4-dimethylphenyl)sulfonylpiperazin-1-ium-1-yl]-N-(4-ethylphenyl)propanamide (CID 2407586) is (2S)-2-[4-(2,4-dimethylphenyl)sulfonylpiperazin-1-ium-1-yl]-N-(4-ethylphenyl)propanamide.
What is the SMILES notation for (2S)-2-[4-(2,4-dimethylphenyl)sulfonylpiperazin-1-ium-1-yl]-N-(4-ethylphenyl)propanamide?
The canonical SMILES for (2S)-2-[4-(2,4-dimethylphenyl)sulfonylpiperazin-1-ium-1-yl]-N-(4-ethylphenyl)propanamide is CCc1ccc(NC(=O)[C@H](C)[NH+]2CCN(S(=O)(=O)c3ccc(C)cc3C)CC2)cc1.
What is the InChIKey of (2S)-2-[4-(2,4-dimethylphenyl)sulfonylpiperazin-1-ium-1-yl]-N-(4-ethylphenyl)propanamide?
The InChIKey is NNCGEPTVWNULGW-IBGZPJMESA-O. The full InChI is InChI=1S/C23H31N3O3S/c1-5-20-7-9-21(10-8-20)24-23(27)19(4)25-12-14-26(15-13-25)30(28,29)22-11-6-17(2)16-18(22)3/h6-11,16,19H,5,12-15H2,1-4H3,(H,24,27)/p+1/t19-/m0/s1.
What are the key properties of (2S)-2-[4-(2,4-dimethylphenyl)sulfonylpiperazin-1-ium-1-yl]-N-(4-ethylphenyl)propanamide?
(2S)-2-[4-(2,4-dimethylphenyl)sulfonylpiperazin-1-ium-1-yl]-N-(4-ethylphenyl)propanamide has a molecular weight of 430.59 g/mol, XLogP of 1.78, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[4-(2,4-dimethylphenyl)sulfonylpiperazin-1-ium-1-yl]-N-(4-ethylphenyl)propanamide is sourced from PubChem (CID 2407586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).