N-[2,6-dimethyl-1-[3-(6-methylpyrazin-2-yl)oxyphenyl]sulfonylpiperidin-4-yl]prop-2-enamide

C21H26N4O4S — CID 89238967

IUPACN-[2,6-dimethyl-1-[3-(6-methylpyrazin-2-yl)oxyphenyl]sulfonylpiperidin-4-yl]prop-2-enamide
SMILESC=CC(=O)NC1CC(C)N(S(=O)(=O)c2cccc(Oc3cncc(C)n3)c2)C(C)C1
InChIInChI=1S/C21H26N4O4S/c1-5-20(26)24-17-9-15(3)25(16(4)10-17)30(27,28)19-8-6-7-18(11-19)29-21-13-22-12-14(2)23-21/h5-8,11-13,15-17H,1,9-10H2,2-4H3,(H,24,26)
InChIKeyRDOPZTCHMOKVHE-UHFFFAOYSA-N
MW430.53 g/mol
LogP2.81
Rot. Bonds6

About N-[2,6-dimethyl-1-[3-(6-methylpyrazin-2-yl)oxyphenyl]sulfonylpiperidin-4-yl]prop-2-enamide

N-[2,6-dimethyl-1-[3-(6-methylpyrazin-2-yl)oxyphenyl]sulfonylpiperidin-4-yl]prop-2-enamide (PubChem CID 89238967) has the molecular formula C21H26N4O4S and a molecular weight of 430.53 g/mol. Its IUPAC name is N-[2,6-dimethyl-1-[3-(6-methylpyrazin-2-yl)oxyphenyl]sulfonylpiperidin-4-yl]prop-2-enamide.

Molecular Properties

Compound NameN-[2,6-dimethyl-1-[3-(6-methylpyrazin-2-yl)oxyphenyl]sulfonylpiperidin-4-yl]prop-2-enamide
PubChem CID89238967
Molecular FormulaC21H26N4O4S
Molecular Weight430.53 g/mol
Exact Mass430.17
IUPAC NameN-[2,6-dimethyl-1-[3-(6-methylpyrazin-2-yl)oxyphenyl]sulfonylpiperidin-4-yl]prop-2-enamide
SMILESC=CC(=O)NC1CC(C)N(S(=O)(=O)c2cccc(Oc3cncc(C)n3)c2)C(C)C1
InChIInChI=1S/C21H26N4O4S/c1-5-20(26)24-17-9-15(3)25(16(4)10-17)30(27,28)19-8-6-7-18(11-19)29-21-13-22-12-14(2)23-21/h5-8,11-13,15-17H,1,9-10H2,2-4H3,(H,24,26)
InChIKeyRDOPZTCHMOKVHE-UHFFFAOYSA-N
XLogP2.81
TPSA101.49 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.53
LogP ≤ 52.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-[3-[3-(6-methylpyrazin-2-yl)oxyphenyl]sulfonyl-3-azabicyclo[3.1.0]hexan-6-yl]prop-2-enamide
CID 89235902
N-[4-methyl-1-[3-(6-methylpyrazin-2-yl)oxyphenyl]sulfonylpiperidin-4-yl]prop-2-enamide
CID 89236888
N-[2,6-dimethyl-1-[(6-phenyl-3-pyridinyl)sulfonyl]piperidin-4-yl]prop-2-enamide
CID 89237712
N-[4-[2,6-dimethyl-4-(prop-2-enoylamino)piperidin-1-yl]sulfonylphenyl]-N-methylcyclopropanecarboxamide
CID 89238281
N-[2,6-dimethyl-1-[4-[4-(pyrrolidine-1-carbonyl)piperidine-1-carbonyl]phenyl]sulfonylpiperidin-4-yl]prop-2-enamide
CID 89237010
N-benzyl-4-[2,6-dimethyl-4-(prop-2-enoylamino)piperidin-1-yl]sulfonylbenzamide
CID 89237355
4-[2,6-dimethyl-4-(prop-2-enoylamino)piperidin-1-yl]sulfonyl-N-methyl-N-(2-phenylethyl)benzamide
CID 89237221
dimethyl (E)-2-[3-(6-methylpyrazin-2-yl)oxyanilino]but-2-enedioate
CID 168569680
6-(3-methylsulfonylphenoxy)pyrazine-2-carboxylic acid
CID 66458475
N-[1-[(6-phenoxy-3-pyridinyl)sulfonyl]azepan-3-yl]prop-2-enamide
CID 89236222
N-(3,4-dihydro-2H-chromen-6-ylmethyl)-4-[2,6-dimethyl-4-(prop-2-enoylamino)piperidin-1-yl]sulfonylbenzamide
CID 89238995
2-(3-ethylphenoxy)-6-methylpyrazine
CID 126676392

Frequently Asked Questions

What is the IUPAC name of N-[2,6-dimethyl-1-[3-(6-methylpyrazin-2-yl)oxyphenyl]sulfonylpiperidin-4-yl]prop-2-enamide?
The IUPAC name of N-[2,6-dimethyl-1-[3-(6-methylpyrazin-2-yl)oxyphenyl]sulfonylpiperidin-4-yl]prop-2-enamide (CID 89238967) is N-[2,6-dimethyl-1-[3-(6-methylpyrazin-2-yl)oxyphenyl]sulfonylpiperidin-4-yl]prop-2-enamide.
What is the SMILES notation for N-[2,6-dimethyl-1-[3-(6-methylpyrazin-2-yl)oxyphenyl]sulfonylpiperidin-4-yl]prop-2-enamide?
The canonical SMILES for N-[2,6-dimethyl-1-[3-(6-methylpyrazin-2-yl)oxyphenyl]sulfonylpiperidin-4-yl]prop-2-enamide is C=CC(=O)NC1CC(C)N(S(=O)(=O)c2cccc(Oc3cncc(C)n3)c2)C(C)C1.
What is the InChIKey of N-[2,6-dimethyl-1-[3-(6-methylpyrazin-2-yl)oxyphenyl]sulfonylpiperidin-4-yl]prop-2-enamide?
The InChIKey is RDOPZTCHMOKVHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N4O4S/c1-5-20(26)24-17-9-15(3)25(16(4)10-17)30(27,28)19-8-6-7-18(11-19)29-21-13-22-12-14(2)23-21/h5-8,11-13,15-17H,1,9-10H2,2-4H3,(H,24,26).
What are the key properties of N-[2,6-dimethyl-1-[3-(6-methylpyrazin-2-yl)oxyphenyl]sulfonylpiperidin-4-yl]prop-2-enamide?
N-[2,6-dimethyl-1-[3-(6-methylpyrazin-2-yl)oxyphenyl]sulfonylpiperidin-4-yl]prop-2-enamide has a molecular weight of 430.53 g/mol, XLogP of 2.81, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2,6-dimethyl-1-[3-(6-methylpyrazin-2-yl)oxyphenyl]sulfonylpiperidin-4-yl]prop-2-enamide is sourced from PubChem (CID 89238967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).