(Z)-3-[5-(3,5-dimethylpiperidin-1-yl)sulfonyl-2-methylphenyl]-2-(methylamino)-N-[2-(oxan-4-yl)ethyl]but-2-enamide

C26H41N3O4S — CID 70330718

IUPAC(Z)-3-[5-(3,5-dimethylpiperidin-1-yl)sulfonyl-2-methylphenyl]-2-(methylamino)-N-[2-(oxan-4-yl)ethyl]but-2-enamide
SMILESCN/C(C(=O)NCCC1CCOCC1)=C(/C)c1cc(S(=O)(=O)N2CC(C)CC(C)C2)ccc1C
InChIInChI=1S/C26H41N3O4S/c1-18-14-19(2)17-29(16-18)34(31,32)23-7-6-20(3)24(15-23)21(4)25(27-5)26(30)28-11-8-22-9-12-33-13-10-22/h6-7,15,18-19,22,27H,8-14,16-17H2,1-5H3,(H,28,30)/b25-21-
InChIKeyUVZNGKAYFBJELU-DAFNUICNSA-N
MW491.70 g/mol
LogP3.54
Rot. Bonds8

About (Z)-3-[5-(3,5-dimethylpiperidin-1-yl)sulfonyl-2-methylphenyl]-2-(methylamino)-N-[2-(oxan-4-yl)ethyl]but-2-enamide

(Z)-3-[5-(3,5-dimethylpiperidin-1-yl)sulfonyl-2-methylphenyl]-2-(methylamino)-N-[2-(oxan-4-yl)ethyl]but-2-enamide (PubChem CID 70330718) has the molecular formula C26H41N3O4S and a molecular weight of 491.70 g/mol. Its IUPAC name is (Z)-3-[5-(3,5-dimethylpiperidin-1-yl)sulfonyl-2-methylphenyl]-2-(methylamino)-N-[2-(oxan-4-yl)ethyl]but-2-enamide.

Molecular Properties

Compound Name(Z)-3-[5-(3,5-dimethylpiperidin-1-yl)sulfonyl-2-methylphenyl]-2-(methylamino)-N-[2-(oxan-4-yl)ethyl]but-2-enamide
PubChem CID70330718
Molecular FormulaC26H41N3O4S
Molecular Weight491.70 g/mol
Exact Mass491.28
IUPAC Name(Z)-3-[5-(3,5-dimethylpiperidin-1-yl)sulfonyl-2-methylphenyl]-2-(methylamino)-N-[2-(oxan-4-yl)ethyl]but-2-enamide
SMILESCN/C(C(=O)NCCC1CCOCC1)=C(/C)c1cc(S(=O)(=O)N2CC(C)CC(C)C2)ccc1C
InChIInChI=1S/C26H41N3O4S/c1-18-14-19(2)17-29(16-18)34(31,32)23-7-6-20(3)24(15-23)21(4)25(27-5)26(30)28-11-8-22-9-12-33-13-10-22/h6-7,15,18-19,22,27H,8-14,16-17H2,1-5H3,(H,28,30)/b25-21-
InChIKeyUVZNGKAYFBJELU-DAFNUICNSA-N
XLogP3.54
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.70
LogP ≤ 53.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

5-(3,5-dimethylpiperidin-1-yl)sulfonyl-N-(oxan-4-ylmethyl)-1H-indene-2-carboxamide
CID 58356203
5-(4-methylpiperidin-1-yl)sulfonyl-N-[2-(oxan-4-yl)ethyl]-1H-indene-2-carboxamide
CID 58356236
5-(3,5-dimethylpiperidin-1-yl)sulfonyl-N-[2-(oxan-4-yl)ethyl]-1H-indene-2-carboxamide
CID 58356264
5-(4-methylpiperidin-1-yl)sulfonyl-N-(oxan-4-ylmethyl)-1H-indene-2-carboxamide
CID 58356292
2-[(2R,6S)-2,6-dimethylmorpholin-4-ium-4-yl]-1-[4-(3,4-dimethylphenyl)sulfonylpiperazin-1-yl]ethanone
CID 8429276
2-[(2R,6R)-2,6-dimethylmorpholin-4-ium-4-yl]-1-[4-(3,4-dimethylphenyl)sulfonylpiperazin-1-yl]ethanone
CID 8429281
2-[(2S,6S)-2,6-dimethylmorpholin-4-ium-4-yl]-1-[4-(3,4-dimethylphenyl)sulfonylpiperazin-1-yl]ethanone
CID 8429286
1-[4-(3,4-Dimethylphenyl)sulfonylpiperazin-1-yl]-2-piperidin-1-ium-1-ylethanone
CID 8431559
1-[4-(3,4-dimethylphenyl)sulfonylpiperazin-1-yl]-2-[(3S)-3-methylpiperidin-1-ium-1-yl]ethanone
CID 8433912
1-[4-(3,4-dimethylphenyl)sulfonylpiperazin-1-yl]-2-[(3R)-3-methylpiperidin-1-ium-1-yl]ethanone
CID 8433914
1-[4-(3,4-Dimethylphenyl)sulfonylpiperazin-1-yl]-2-morpholin-4-ium-4-ylethanone
CID 8434442
1-[4-(3,4-dimethylphenyl)sulfonylpiperazin-1-yl]-2-[(3R,5S)-3,5-dimethylpiperidin-1-ium-1-yl]ethanone
CID 8539678

Frequently Asked Questions

What is the IUPAC name of (Z)-3-[5-(3,5-dimethylpiperidin-1-yl)sulfonyl-2-methylphenyl]-2-(methylamino)-N-[2-(oxan-4-yl)ethyl]but-2-enamide?
The IUPAC name of (Z)-3-[5-(3,5-dimethylpiperidin-1-yl)sulfonyl-2-methylphenyl]-2-(methylamino)-N-[2-(oxan-4-yl)ethyl]but-2-enamide (CID 70330718) is (Z)-3-[5-(3,5-dimethylpiperidin-1-yl)sulfonyl-2-methylphenyl]-2-(methylamino)-N-[2-(oxan-4-yl)ethyl]but-2-enamide.
What is the SMILES notation for (Z)-3-[5-(3,5-dimethylpiperidin-1-yl)sulfonyl-2-methylphenyl]-2-(methylamino)-N-[2-(oxan-4-yl)ethyl]but-2-enamide?
The canonical SMILES for (Z)-3-[5-(3,5-dimethylpiperidin-1-yl)sulfonyl-2-methylphenyl]-2-(methylamino)-N-[2-(oxan-4-yl)ethyl]but-2-enamide is CN/C(C(=O)NCCC1CCOCC1)=C(/C)c1cc(S(=O)(=O)N2CC(C)CC(C)C2)ccc1C.
What is the InChIKey of (Z)-3-[5-(3,5-dimethylpiperidin-1-yl)sulfonyl-2-methylphenyl]-2-(methylamino)-N-[2-(oxan-4-yl)ethyl]but-2-enamide?
The InChIKey is UVZNGKAYFBJELU-DAFNUICNSA-N. The full InChI is InChI=1S/C26H41N3O4S/c1-18-14-19(2)17-29(16-18)34(31,32)23-7-6-20(3)24(15-23)21(4)25(27-5)26(30)28-11-8-22-9-12-33-13-10-22/h6-7,15,18-19,22,27H,8-14,16-17H2,1-5H3,(H,28,30)/b25-21-.
What are the key properties of (Z)-3-[5-(3,5-dimethylpiperidin-1-yl)sulfonyl-2-methylphenyl]-2-(methylamino)-N-[2-(oxan-4-yl)ethyl]but-2-enamide?
(Z)-3-[5-(3,5-dimethylpiperidin-1-yl)sulfonyl-2-methylphenyl]-2-(methylamino)-N-[2-(oxan-4-yl)ethyl]but-2-enamide has a molecular weight of 491.70 g/mol, XLogP of 3.54, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3-[5-(3,5-dimethylpiperidin-1-yl)sulfonyl-2-methylphenyl]-2-(methylamino)-N-[2-(oxan-4-yl)ethyl]but-2-enamide is sourced from PubChem (CID 70330718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).