(2R)-N-(2,4-dichlorophenyl)-2-[4-[(E)-2-phenylethenyl]sulfonylpiperazin-1-ium-1-yl]propanamide

C21H24Cl2N3O3S+ — CID 2690528

IUPAC(2R)-N-(2,4-dichlorophenyl)-2-[4-[(E)-2-phenylethenyl]sulfonylpiperazin-1-ium-1-yl]propanamide
SMILESC[C@H](C(=O)Nc1ccc(Cl)cc1Cl)[NH+]1CCN(S(=O)(=O)/C=C/c2ccccc2)CC1
InChIInChI=1S/C21H23Cl2N3O3S/c1-16(21(27)24-20-8-7-18(22)15-19(20)23)25-10-12-26(13-11-25)30(28,29)14-9-17-5-3-2-4-6-17/h2-9,14-16H,10-13H2,1H3,(H,24,27)/p+1/b14-9+/t16-/m1/s1
InChIKeyWJFYIDIKSLFEKK-SCZPIIQISA-O
MW469.41 g/mol
LogP2.52
Rot. Bonds6

About (2R)-N-(2,4-dichlorophenyl)-2-[4-[(E)-2-phenylethenyl]sulfonylpiperazin-1-ium-1-yl]propanamide

(2R)-N-(2,4-dichlorophenyl)-2-[4-[(E)-2-phenylethenyl]sulfonylpiperazin-1-ium-1-yl]propanamide (PubChem CID 2690528) has the molecular formula C21H24Cl2N3O3S+ and a molecular weight of 469.41 g/mol. Its IUPAC name is (2R)-N-(2,4-dichlorophenyl)-2-[4-[(E)-2-phenylethenyl]sulfonylpiperazin-1-ium-1-yl]propanamide.

Molecular Properties

Compound Name(2R)-N-(2,4-dichlorophenyl)-2-[4-[(E)-2-phenylethenyl]sulfonylpiperazin-1-ium-1-yl]propanamide
PubChem CID2690528
Molecular FormulaC21H24Cl2N3O3S+
Molecular Weight469.41 g/mol
Exact Mass468.09
IUPAC Name(2R)-N-(2,4-dichlorophenyl)-2-[4-[(E)-2-phenylethenyl]sulfonylpiperazin-1-ium-1-yl]propanamide
SMILESC[C@H](C(=O)Nc1ccc(Cl)cc1Cl)[NH+]1CCN(S(=O)(=O)/C=C/c2ccccc2)CC1
InChIInChI=1S/C21H23Cl2N3O3S/c1-16(21(27)24-20-8-7-18(22)15-19(20)23)25-10-12-26(13-11-25)30(28,29)14-9-17-5-3-2-4-6-17/h2-9,14-16H,10-13H2,1H3,(H,24,27)/p+1/b14-9+/t16-/m1/s1
InChIKeyWJFYIDIKSLFEKK-SCZPIIQISA-O
XLogP2.52
TPSA70.92 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.41
LogP ≤ 52.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(2R)-N-(2,6-dimethylphenyl)-2-[4-[(E)-2-phenylethenyl]sulfonylpiperazin-1-ium-1-yl]propanamide
CID 9493399
(2R)-N-(3-fluorophenyl)-2-[4-[(E)-2-phenylethenyl]sulfonylpiperazin-1-ium-1-yl]propanamide
CID 9493373
(2S)-N-(2,4-dichlorophenyl)-2-[4-(2-methylphenyl)piperazin-1-ium-1-yl]propanamide
CID 8726397
(2S)-2-[4-[(E)-2-phenylethenyl]sulfonylpiperazin-1-ium-1-yl]-N,N-di(propan-2-yl)propanamide
CID 9493426
(2R)-N-[(1S,2R)-2-methylcyclohexyl]-2-[4-[(E)-2-phenylethenyl]sulfonylpiperazin-1-ium-1-yl]propanamide
CID 8748653
[(2S)-1-(2,4-dichloroanilino)-1-oxopropan-2-yl] (E)-3-phenylprop-2-enoate
CID 7852841
(2S)-N-(2-chloro-5-nitrophenyl)-2-[4-[(E)-2-phenylethenyl]sulfonylpiperazin-1-yl]propanamide
CID 2120035
(2S)-2-[4-(4-acetylphenyl)piperazin-1-ium-1-yl]-N-(2,4-dichlorophenyl)propanamide
CID 2483461
(2S)-2-[4-(4-chlorophenyl)sulfonylpiperazin-1-ium-1-yl]-N-(2,5-dichlorophenyl)propanamide
CID 2690470
(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
2-[4-[(E)-2-phenylethenyl]sulfonylpiperazin-1-yl]-N-(2-propan-2-ylphenyl)propanamide
CID 55430579

Frequently Asked Questions

What is the IUPAC name of (2R)-N-(2,4-dichlorophenyl)-2-[4-[(E)-2-phenylethenyl]sulfonylpiperazin-1-ium-1-yl]propanamide?
The IUPAC name of (2R)-N-(2,4-dichlorophenyl)-2-[4-[(E)-2-phenylethenyl]sulfonylpiperazin-1-ium-1-yl]propanamide (CID 2690528) is (2R)-N-(2,4-dichlorophenyl)-2-[4-[(E)-2-phenylethenyl]sulfonylpiperazin-1-ium-1-yl]propanamide.
What is the SMILES notation for (2R)-N-(2,4-dichlorophenyl)-2-[4-[(E)-2-phenylethenyl]sulfonylpiperazin-1-ium-1-yl]propanamide?
The canonical SMILES for (2R)-N-(2,4-dichlorophenyl)-2-[4-[(E)-2-phenylethenyl]sulfonylpiperazin-1-ium-1-yl]propanamide is C[C@H](C(=O)Nc1ccc(Cl)cc1Cl)[NH+]1CCN(S(=O)(=O)/C=C/c2ccccc2)CC1.
What is the InChIKey of (2R)-N-(2,4-dichlorophenyl)-2-[4-[(E)-2-phenylethenyl]sulfonylpiperazin-1-ium-1-yl]propanamide?
The InChIKey is WJFYIDIKSLFEKK-SCZPIIQISA-O. The full InChI is InChI=1S/C21H23Cl2N3O3S/c1-16(21(27)24-20-8-7-18(22)15-19(20)23)25-10-12-26(13-11-25)30(28,29)14-9-17-5-3-2-4-6-17/h2-9,14-16H,10-13H2,1H3,(H,24,27)/p+1/b14-9+/t16-/m1/s1.
What are the key properties of (2R)-N-(2,4-dichlorophenyl)-2-[4-[(E)-2-phenylethenyl]sulfonylpiperazin-1-ium-1-yl]propanamide?
(2R)-N-(2,4-dichlorophenyl)-2-[4-[(E)-2-phenylethenyl]sulfonylpiperazin-1-ium-1-yl]propanamide has a molecular weight of 469.41 g/mol, XLogP of 2.52, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-N-(2,4-dichlorophenyl)-2-[4-[(E)-2-phenylethenyl]sulfonylpiperazin-1-ium-1-yl]propanamide is sourced from PubChem (CID 2690528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).