(2S)-2-[4-(3,4-dichlorophenyl)sulfonylpiperazin-1-ium-1-yl]-N-prop-2-enylpropanamide

C16H22Cl2N3O3S+ — CID 9493299

IUPAC(2S)-2-[4-(3,4-dichlorophenyl)sulfonylpiperazin-1-ium-1-yl]-N-prop-2-enylpropanamide
SMILESC=CCNC(=O)[C@H](C)[NH+]1CCN(S(=O)(=O)c2ccc(Cl)c(Cl)c2)CC1
InChIInChI=1S/C16H21Cl2N3O3S/c1-3-6-19-16(22)12(2)20-7-9-21(10-8-20)25(23,24)13-4-5-14(17)15(18)11-13/h3-5,11-12H,1,6-10H2,2H3,(H,19,22)/p+1/t12-/m0/s1
InChIKeyJJHXVFWVYKBVPB-LBPRGKRZSA-O
MW407.34 g/mol
LogP0.57
Rot. Bonds6

About (2S)-2-[4-(3,4-dichlorophenyl)sulfonylpiperazin-1-ium-1-yl]-N-prop-2-enylpropanamide

(2S)-2-[4-(3,4-dichlorophenyl)sulfonylpiperazin-1-ium-1-yl]-N-prop-2-enylpropanamide (PubChem CID 9493299) has the molecular formula C16H22Cl2N3O3S+ and a molecular weight of 407.34 g/mol. Its IUPAC name is (2S)-2-[4-(3,4-dichlorophenyl)sulfonylpiperazin-1-ium-1-yl]-N-prop-2-enylpropanamide.

Molecular Properties

Compound Name(2S)-2-[4-(3,4-dichlorophenyl)sulfonylpiperazin-1-ium-1-yl]-N-prop-2-enylpropanamide
PubChem CID9493299
Molecular FormulaC16H22Cl2N3O3S+
Molecular Weight407.34 g/mol
Exact Mass406.08
IUPAC Name(2S)-2-[4-(3,4-dichlorophenyl)sulfonylpiperazin-1-ium-1-yl]-N-prop-2-enylpropanamide
SMILESC=CCNC(=O)[C@H](C)[NH+]1CCN(S(=O)(=O)c2ccc(Cl)c(Cl)c2)CC1
InChIInChI=1S/C16H21Cl2N3O3S/c1-3-6-19-16(22)12(2)20-7-9-21(10-8-20)25(23,24)13-4-5-14(17)15(18)11-13/h3-5,11-12H,1,6-10H2,2H3,(H,19,22)/p+1/t12-/m0/s1
InChIKeyJJHXVFWVYKBVPB-LBPRGKRZSA-O
XLogP0.57
TPSA70.92 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.34
LogP ≤ 50.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

(2R)-2-[4-(4-fluorophenyl)sulfonylpiperazin-1-ium-1-yl]-N-prop-2-enylpropanamide
CID 9493174
(2R)-2-[4-(4-methoxyphenyl)sulfonylpiperazin-1-ium-1-yl]-N-prop-2-enylpropanamide
CID 9493018
(2R)-2-[4-(4-ethoxyphenyl)sulfonylpiperazin-1-ium-1-yl]-N-prop-2-enylpropanamide
CID 9493105
(2R)-2-[4-(benzenesulfonyl)piperazin-1-yl]-N-prop-2-enylpropanamide
CID 9493919
(2R)-2-[4-(4-fluorophenyl)sulfonylpiperazin-1-ium-1-yl]-N-propylpropanamide
CID 9493181
(2S)-2-[4-(3-chloro-4-fluorophenyl)sulfonylpiperazin-1-ium-1-yl]-N-cyclopropylpropanamide
CID 8710855
(2R)-2-[4-(2,3-dihydro-1H-inden-5-ylsulfonyl)piperazin-1-ium-1-yl]-N-ethylpropanamide
CID 8599792
(2S)-2-[4-(4-chlorophenyl)sulfonylpiperazin-1-ium-1-yl]-N-(2,5-dichlorophenyl)propanamide
CID 2690470
(2R)-2-[4-(3-chloro-4-fluorophenyl)sulfonylpiperazin-1-ium-1-yl]-N-(methylcarbamoyl)propanamide
CID 9349031
1-(4-propan-2-ylphenyl)sulfonyl-N-prop-2-enylpiperidine-4-carboxamide
CID 40628999
[1-oxo-1-(prop-2-enylamino)propan-2-yl] 1-(3,4-difluorophenyl)sulfonylpiperidine-4-carboxylate
CID 46624752
(2R)-N-(2-chloro-5-piperidin-1-ylsulfonylphenyl)-2-pyrrolidin-1-ium-1-ylpropanamide
CID 7858760

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[4-(3,4-dichlorophenyl)sulfonylpiperazin-1-ium-1-yl]-N-prop-2-enylpropanamide?
The IUPAC name of (2S)-2-[4-(3,4-dichlorophenyl)sulfonylpiperazin-1-ium-1-yl]-N-prop-2-enylpropanamide (CID 9493299) is (2S)-2-[4-(3,4-dichlorophenyl)sulfonylpiperazin-1-ium-1-yl]-N-prop-2-enylpropanamide.
What is the SMILES notation for (2S)-2-[4-(3,4-dichlorophenyl)sulfonylpiperazin-1-ium-1-yl]-N-prop-2-enylpropanamide?
The canonical SMILES for (2S)-2-[4-(3,4-dichlorophenyl)sulfonylpiperazin-1-ium-1-yl]-N-prop-2-enylpropanamide is C=CCNC(=O)[C@H](C)[NH+]1CCN(S(=O)(=O)c2ccc(Cl)c(Cl)c2)CC1.
What is the InChIKey of (2S)-2-[4-(3,4-dichlorophenyl)sulfonylpiperazin-1-ium-1-yl]-N-prop-2-enylpropanamide?
The InChIKey is JJHXVFWVYKBVPB-LBPRGKRZSA-O. The full InChI is InChI=1S/C16H21Cl2N3O3S/c1-3-6-19-16(22)12(2)20-7-9-21(10-8-20)25(23,24)13-4-5-14(17)15(18)11-13/h3-5,11-12H,1,6-10H2,2H3,(H,19,22)/p+1/t12-/m0/s1.
What are the key properties of (2S)-2-[4-(3,4-dichlorophenyl)sulfonylpiperazin-1-ium-1-yl]-N-prop-2-enylpropanamide?
(2S)-2-[4-(3,4-dichlorophenyl)sulfonylpiperazin-1-ium-1-yl]-N-prop-2-enylpropanamide has a molecular weight of 407.34 g/mol, XLogP of 0.57, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[4-(3,4-dichlorophenyl)sulfonylpiperazin-1-ium-1-yl]-N-prop-2-enylpropanamide is sourced from PubChem (CID 9493299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).