(2S)-2-[4-[(E)-2-phenylethenyl]sulfonylpiperazin-1-ium-1-yl]-N,N-di(propan-2-yl)propanamide

C21H34N3O3S+ — CID 9493426

IUPAC(2S)-2-[4-[(E)-2-phenylethenyl]sulfonylpiperazin-1-ium-1-yl]-N,N-di(propan-2-yl)propanamide
SMILESCC(C)N(C(=O)[C@H](C)[NH+]1CCN(S(=O)(=O)/C=C/c2ccccc2)CC1)C(C)C
InChIInChI=1S/C21H33N3O3S/c1-17(2)24(18(3)4)21(25)19(5)22-12-14-23(15-13-22)28(26,27)16-11-20-9-7-6-8-10-20/h6-11,16-19H,12-15H2,1-5H3/p+1/b16-11+/t19-/m0/s1
InChIKeyFHXJEUBRHDSKNP-SKTWIKFTSA-O
MW408.59 g/mol
LogP1.22
Rot. Bonds7

About (2S)-2-[4-[(E)-2-phenylethenyl]sulfonylpiperazin-1-ium-1-yl]-N,N-di(propan-2-yl)propanamide

(2S)-2-[4-[(E)-2-phenylethenyl]sulfonylpiperazin-1-ium-1-yl]-N,N-di(propan-2-yl)propanamide (PubChem CID 9493426) has the molecular formula C21H34N3O3S+ and a molecular weight of 408.59 g/mol. Its IUPAC name is (2S)-2-[4-[(E)-2-phenylethenyl]sulfonylpiperazin-1-ium-1-yl]-N,N-di(propan-2-yl)propanamide.

Molecular Properties

Compound Name(2S)-2-[4-[(E)-2-phenylethenyl]sulfonylpiperazin-1-ium-1-yl]-N,N-di(propan-2-yl)propanamide
PubChem CID9493426
Molecular FormulaC21H34N3O3S+
Molecular Weight408.59 g/mol
Exact Mass408.23
IUPAC Name(2S)-2-[4-[(E)-2-phenylethenyl]sulfonylpiperazin-1-ium-1-yl]-N,N-di(propan-2-yl)propanamide
SMILESCC(C)N(C(=O)[C@H](C)[NH+]1CCN(S(=O)(=O)/C=C/c2ccccc2)CC1)C(C)C
InChIInChI=1S/C21H33N3O3S/c1-17(2)24(18(3)4)21(25)19(5)22-12-14-23(15-13-22)28(26,27)16-11-20-9-7-6-8-10-20/h6-11,16-19H,12-15H2,1-5H3/p+1/b16-11+/t19-/m0/s1
InChIKeyFHXJEUBRHDSKNP-SKTWIKFTSA-O
XLogP1.22
TPSA62.13 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.59
LogP ≤ 51.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-[4-[(E)-2-phenylethenyl]sulfonylpiperazin-1-ium-1-yl]-N,N-di(propan-2-yl)acetamide
CID 8748979
(2R)-N-(2,6-dimethylphenyl)-2-[4-[(E)-2-phenylethenyl]sulfonylpiperazin-1-ium-1-yl]propanamide
CID 9493399
(2R)-N-[(1S,2R)-2-methylcyclohexyl]-2-[4-[(E)-2-phenylethenyl]sulfonylpiperazin-1-ium-1-yl]propanamide
CID 8748653
(2S)-N-(cyclohexylmethyl)-2-[4-[(E)-2-phenylethenyl]sulfonylpiperazin-1-ium-1-yl]propanamide
CID 8018048
(2R)-1-(2,3-dihydroindol-1-yl)-2-[4-[(E)-2-phenylethenyl]sulfonylpiperazin-1-ium-1-yl]propan-1-one
CID 2439042
(2R)-N-(3-fluorophenyl)-2-[4-[(E)-2-phenylethenyl]sulfonylpiperazin-1-ium-1-yl]propanamide
CID 9493373
(2R)-N-(2,4-dichlorophenyl)-2-[4-[(E)-2-phenylethenyl]sulfonylpiperazin-1-ium-1-yl]propanamide
CID 2690528
(2S)-2-[4-[(E)-2-phenylethenyl]sulfonylpiperazin-1-yl]propanamide
CID 8748577
1-[(E)-2-phenylethenyl]sulfonylpyrrolidine
CID 18624669
(2-methylcyclopropyl)-[4-[(E)-2-phenylethenyl]sulfonylpiperazin-1-yl]methanone
CID 51154227
1-[(E)-2-phenylethenyl]sulfonyl-N-(2-propan-2-ylphenyl)piperidine-4-carboxamide
CID 26290697
1-(4-methylpiperidin-1-yl)-2-[4-[(E)-2-phenylethenyl]sulfonylpiperazin-1-ium-1-yl]ethanone
CID 8748879

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[4-[(E)-2-phenylethenyl]sulfonylpiperazin-1-ium-1-yl]-N,N-di(propan-2-yl)propanamide?
The IUPAC name of (2S)-2-[4-[(E)-2-phenylethenyl]sulfonylpiperazin-1-ium-1-yl]-N,N-di(propan-2-yl)propanamide (CID 9493426) is (2S)-2-[4-[(E)-2-phenylethenyl]sulfonylpiperazin-1-ium-1-yl]-N,N-di(propan-2-yl)propanamide.
What is the SMILES notation for (2S)-2-[4-[(E)-2-phenylethenyl]sulfonylpiperazin-1-ium-1-yl]-N,N-di(propan-2-yl)propanamide?
The canonical SMILES for (2S)-2-[4-[(E)-2-phenylethenyl]sulfonylpiperazin-1-ium-1-yl]-N,N-di(propan-2-yl)propanamide is CC(C)N(C(=O)[C@H](C)[NH+]1CCN(S(=O)(=O)/C=C/c2ccccc2)CC1)C(C)C.
What is the InChIKey of (2S)-2-[4-[(E)-2-phenylethenyl]sulfonylpiperazin-1-ium-1-yl]-N,N-di(propan-2-yl)propanamide?
The InChIKey is FHXJEUBRHDSKNP-SKTWIKFTSA-O. The full InChI is InChI=1S/C21H33N3O3S/c1-17(2)24(18(3)4)21(25)19(5)22-12-14-23(15-13-22)28(26,27)16-11-20-9-7-6-8-10-20/h6-11,16-19H,12-15H2,1-5H3/p+1/b16-11+/t19-/m0/s1.
What are the key properties of (2S)-2-[4-[(E)-2-phenylethenyl]sulfonylpiperazin-1-ium-1-yl]-N,N-di(propan-2-yl)propanamide?
(2S)-2-[4-[(E)-2-phenylethenyl]sulfonylpiperazin-1-ium-1-yl]-N,N-di(propan-2-yl)propanamide has a molecular weight of 408.59 g/mol, XLogP of 1.22, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[4-[(E)-2-phenylethenyl]sulfonylpiperazin-1-ium-1-yl]-N,N-di(propan-2-yl)propanamide is sourced from PubChem (CID 9493426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).