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

C20H32N3O3S+ — CID 8748979

IUPAC2-[4-[(E)-2-phenylethenyl]sulfonylpiperazin-1-ium-1-yl]-N,N-di(propan-2-yl)acetamide
SMILESCC(C)N(C(=O)C[NH+]1CCN(S(=O)(=O)/C=C/c2ccccc2)CC1)C(C)C
InChIInChI=1S/C20H31N3O3S/c1-17(2)23(18(3)4)20(24)16-21-11-13-22(14-12-21)27(25,26)15-10-19-8-6-5-7-9-19/h5-10,15,17-18H,11-14,16H2,1-4H3/p+1/b15-10+
InChIKeyANFGJVWVZIQVDO-XNTDXEJSSA-O
MW394.56 g/mol
LogP0.83
Rot. Bonds7

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

2-[4-[(E)-2-phenylethenyl]sulfonylpiperazin-1-ium-1-yl]-N,N-di(propan-2-yl)acetamide (PubChem CID 8748979) has the molecular formula C20H32N3O3S+ and a molecular weight of 394.56 g/mol. Its IUPAC name is 2-[4-[(E)-2-phenylethenyl]sulfonylpiperazin-1-ium-1-yl]-N,N-di(propan-2-yl)acetamide.

Molecular Properties

Compound Name2-[4-[(E)-2-phenylethenyl]sulfonylpiperazin-1-ium-1-yl]-N,N-di(propan-2-yl)acetamide
PubChem CID8748979
Molecular FormulaC20H32N3O3S+
Molecular Weight394.56 g/mol
Exact Mass394.22
IUPAC Name2-[4-[(E)-2-phenylethenyl]sulfonylpiperazin-1-ium-1-yl]-N,N-di(propan-2-yl)acetamide
SMILESCC(C)N(C(=O)C[NH+]1CCN(S(=O)(=O)/C=C/c2ccccc2)CC1)C(C)C
InChIInChI=1S/C20H31N3O3S/c1-17(2)23(18(3)4)20(24)16-21-11-13-22(14-12-21)27(25,26)15-10-19-8-6-5-7-9-19/h5-10,15,17-18H,11-14,16H2,1-4H3/p+1/b15-10+
InChIKeyANFGJVWVZIQVDO-XNTDXEJSSA-O
XLogP0.83
TPSA62.13 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.56
LogP ≤ 50.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 2-[4-[(E)-2-phenylethenyl]sulfonylpiperazin-1-ium-1-yl]-N,N-di(propan-2-yl)acetamide with MolForge

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Related Compounds

(2S)-2-[4-[(E)-2-phenylethenyl]sulfonylpiperazin-1-ium-1-yl]-N,N-di(propan-2-yl)propanamide
CID 9493426
1-(4-methylpiperidin-1-yl)-2-[4-[(E)-2-phenylethenyl]sulfonylpiperazin-1-ium-1-yl]ethanone
CID 8748879
N-[(1S)-1-(furan-2-yl)ethyl]-2-[4-[(E)-2-phenylethenyl]sulfonylpiperazin-1-ium-1-yl]acetamide
CID 8689744
N-tert-butyl-2-[4-[(E)-2-phenylethenyl]sulfonyl-1,4-diazepan-1-ium-1-yl]acetamide
CID 8843376
N-[(2-methylphenyl)methyl]-2-[4-[(E)-2-phenylethenyl]sulfonylpiperazin-1-ium-1-yl]acetamide
CID 8689677
(2S)-N-(cyclohexylmethyl)-2-[4-[(E)-2-phenylethenyl]sulfonylpiperazin-1-ium-1-yl]propanamide
CID 8018048
ethyl 4-[(E)-2-phenylethenyl]sulfonylpiperazine-1-carboxylate
CID 737563
(2S)-2-[4-[(E)-2-phenylethenyl]sulfonylpiperazin-1-yl]propanamide
CID 8748577
(3aR,7aS)-2-[[4-[(E)-2-phenylethenyl]sulfonylpiperazin-1-ium-1-yl]methyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
CID 7911254
(2S)-4-(2-methylpropyl)-2-[[4-[(E)-2-phenylethenyl]sulfonylpiperazin-1-ium-1-yl]methyl]morpholin-4-ium
CID 9036682
N-(2,4-difluorophenyl)-2-[4-[(E)-2-phenylethenyl]sulfonylpiperazin-1-ium-1-yl]acetamide
CID 2655979
1-[(E)-2-phenylethenyl]sulfonylpyrrolidine
CID 18624669

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(E)-2-phenylethenyl]sulfonylpiperazin-1-ium-1-yl]-N,N-di(propan-2-yl)acetamide?
The IUPAC name of 2-[4-[(E)-2-phenylethenyl]sulfonylpiperazin-1-ium-1-yl]-N,N-di(propan-2-yl)acetamide (CID 8748979) is 2-[4-[(E)-2-phenylethenyl]sulfonylpiperazin-1-ium-1-yl]-N,N-di(propan-2-yl)acetamide.
What is the SMILES notation for 2-[4-[(E)-2-phenylethenyl]sulfonylpiperazin-1-ium-1-yl]-N,N-di(propan-2-yl)acetamide?
The canonical SMILES for 2-[4-[(E)-2-phenylethenyl]sulfonylpiperazin-1-ium-1-yl]-N,N-di(propan-2-yl)acetamide is CC(C)N(C(=O)C[NH+]1CCN(S(=O)(=O)/C=C/c2ccccc2)CC1)C(C)C.
What is the InChIKey of 2-[4-[(E)-2-phenylethenyl]sulfonylpiperazin-1-ium-1-yl]-N,N-di(propan-2-yl)acetamide?
The InChIKey is ANFGJVWVZIQVDO-XNTDXEJSSA-O. The full InChI is InChI=1S/C20H31N3O3S/c1-17(2)23(18(3)4)20(24)16-21-11-13-22(14-12-21)27(25,26)15-10-19-8-6-5-7-9-19/h5-10,15,17-18H,11-14,16H2,1-4H3/p+1/b15-10+.
What are the key properties of 2-[4-[(E)-2-phenylethenyl]sulfonylpiperazin-1-ium-1-yl]-N,N-di(propan-2-yl)acetamide?
2-[4-[(E)-2-phenylethenyl]sulfonylpiperazin-1-ium-1-yl]-N,N-di(propan-2-yl)acetamide has a molecular weight of 394.56 g/mol, XLogP of 0.83, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(E)-2-phenylethenyl]sulfonylpiperazin-1-ium-1-yl]-N,N-di(propan-2-yl)acetamide is sourced from PubChem (CID 8748979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).