N-[2,2,6,6-tetramethyl-1-[[6-(2-phenylethoxy)-3-pyridinyl]sulfonyl]piperidin-4-yl]prop-2-enamide

C25H33N3O4S — CID 89238972

IUPACN-[2,2,6,6-tetramethyl-1-[[6-(2-phenylethoxy)-3-pyridinyl]sulfonyl]piperidin-4-yl]prop-2-enamide
SMILESC=CC(=O)NC1CC(C)(C)N(S(=O)(=O)c2ccc(OCCc3ccccc3)nc2)C(C)(C)C1
InChIInChI=1S/C25H33N3O4S/c1-6-22(29)27-20-16-24(2,3)28(25(4,5)17-20)33(30,31)21-12-13-23(26-18-21)32-15-14-19-10-8-7-9-11-19/h6-13,18,20H,1,14-17H2,2-5H3,(H,27,29)
InChIKeyWDYTXVLQGXCNST-UHFFFAOYSA-N
MW471.62 g/mol
LogP3.72
Rot. Bonds8

About N-[2,2,6,6-tetramethyl-1-[[6-(2-phenylethoxy)-3-pyridinyl]sulfonyl]piperidin-4-yl]prop-2-enamide

N-[2,2,6,6-tetramethyl-1-[[6-(2-phenylethoxy)-3-pyridinyl]sulfonyl]piperidin-4-yl]prop-2-enamide (PubChem CID 89238972) has the molecular formula C25H33N3O4S and a molecular weight of 471.62 g/mol. Its IUPAC name is N-[2,2,6,6-tetramethyl-1-[[6-(2-phenylethoxy)-3-pyridinyl]sulfonyl]piperidin-4-yl]prop-2-enamide.

Molecular Properties

Compound NameN-[2,2,6,6-tetramethyl-1-[[6-(2-phenylethoxy)-3-pyridinyl]sulfonyl]piperidin-4-yl]prop-2-enamide
PubChem CID89238972
Molecular FormulaC25H33N3O4S
Molecular Weight471.62 g/mol
Exact Mass471.22
IUPAC NameN-[2,2,6,6-tetramethyl-1-[[6-(2-phenylethoxy)-3-pyridinyl]sulfonyl]piperidin-4-yl]prop-2-enamide
SMILESC=CC(=O)NC1CC(C)(C)N(S(=O)(=O)c2ccc(OCCc3ccccc3)nc2)C(C)(C)C1
InChIInChI=1S/C25H33N3O4S/c1-6-22(29)27-20-16-24(2,3)28(25(4,5)17-20)33(30,31)21-12-13-23(26-18-21)32-15-14-19-10-8-7-9-11-19/h6-13,18,20H,1,14-17H2,2-5H3,(H,27,29)
InChIKeyWDYTXVLQGXCNST-UHFFFAOYSA-N
XLogP3.72
TPSA88.60 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.62
LogP ≤ 53.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[2,2,6,6-tetramethyl-1-[[6-(2-phenylethoxy)-3-pyridinyl]sulfonyl]piperidin-4-yl]prop-2-enamide?
The IUPAC name of N-[2,2,6,6-tetramethyl-1-[[6-(2-phenylethoxy)-3-pyridinyl]sulfonyl]piperidin-4-yl]prop-2-enamide (CID 89238972) is N-[2,2,6,6-tetramethyl-1-[[6-(2-phenylethoxy)-3-pyridinyl]sulfonyl]piperidin-4-yl]prop-2-enamide.
What is the SMILES notation for N-[2,2,6,6-tetramethyl-1-[[6-(2-phenylethoxy)-3-pyridinyl]sulfonyl]piperidin-4-yl]prop-2-enamide?
The canonical SMILES for N-[2,2,6,6-tetramethyl-1-[[6-(2-phenylethoxy)-3-pyridinyl]sulfonyl]piperidin-4-yl]prop-2-enamide is C=CC(=O)NC1CC(C)(C)N(S(=O)(=O)c2ccc(OCCc3ccccc3)nc2)C(C)(C)C1.
What is the InChIKey of N-[2,2,6,6-tetramethyl-1-[[6-(2-phenylethoxy)-3-pyridinyl]sulfonyl]piperidin-4-yl]prop-2-enamide?
The InChIKey is WDYTXVLQGXCNST-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H33N3O4S/c1-6-22(29)27-20-16-24(2,3)28(25(4,5)17-20)33(30,31)21-12-13-23(26-18-21)32-15-14-19-10-8-7-9-11-19/h6-13,18,20H,1,14-17H2,2-5H3,(H,27,29).
What are the key properties of N-[2,2,6,6-tetramethyl-1-[[6-(2-phenylethoxy)-3-pyridinyl]sulfonyl]piperidin-4-yl]prop-2-enamide?
N-[2,2,6,6-tetramethyl-1-[[6-(2-phenylethoxy)-3-pyridinyl]sulfonyl]piperidin-4-yl]prop-2-enamide has a molecular weight of 471.62 g/mol, XLogP of 3.72, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2,2,6,6-tetramethyl-1-[[6-(2-phenylethoxy)-3-pyridinyl]sulfonyl]piperidin-4-yl]prop-2-enamide is sourced from PubChem (CID 89238972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).