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

C22H27N3O4S — CID 89237376

IUPACN-[2-methyl-1-[[6-(2-phenylethoxy)-3-pyridinyl]sulfonyl]piperidin-4-yl]prop-2-enamide
SMILESC=CC(=O)NC1CCN(S(=O)(=O)c2ccc(OCCc3ccccc3)nc2)C(C)C1
InChIInChI=1S/C22H27N3O4S/c1-3-21(26)24-19-11-13-25(17(2)15-19)30(27,28)20-9-10-22(23-16-20)29-14-12-18-7-5-4-6-8-18/h3-10,16-17,19H,1,11-15H2,2H3,(H,24,26)
InChIKeyXPMJZXQLKUJEOG-UHFFFAOYSA-N
MW429.54 g/mol
LogP2.55
Rot. Bonds8

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

N-[2-methyl-1-[[6-(2-phenylethoxy)-3-pyridinyl]sulfonyl]piperidin-4-yl]prop-2-enamide (PubChem CID 89237376) has the molecular formula C22H27N3O4S and a molecular weight of 429.54 g/mol. Its IUPAC name is N-[2-methyl-1-[[6-(2-phenylethoxy)-3-pyridinyl]sulfonyl]piperidin-4-yl]prop-2-enamide.

Molecular Properties

Compound NameN-[2-methyl-1-[[6-(2-phenylethoxy)-3-pyridinyl]sulfonyl]piperidin-4-yl]prop-2-enamide
PubChem CID89237376
Molecular FormulaC22H27N3O4S
Molecular Weight429.54 g/mol
Exact Mass429.17
IUPAC NameN-[2-methyl-1-[[6-(2-phenylethoxy)-3-pyridinyl]sulfonyl]piperidin-4-yl]prop-2-enamide
SMILESC=CC(=O)NC1CCN(S(=O)(=O)c2ccc(OCCc3ccccc3)nc2)C(C)C1
InChIInChI=1S/C22H27N3O4S/c1-3-21(26)24-19-11-13-25(17(2)15-19)30(27,28)20-9-10-22(23-16-20)29-14-12-18-7-5-4-6-8-18/h3-10,16-17,19H,1,11-15H2,2H3,(H,24,26)
InChIKeyXPMJZXQLKUJEOG-UHFFFAOYSA-N
XLogP2.55
TPSA88.60 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.54
LogP ≤ 52.55
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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Related Compounds

N-[2,2,6,6-tetramethyl-1-[[6-(2-phenylethoxy)-3-pyridinyl]sulfonyl]piperidin-4-yl]prop-2-enamide
CID 89238972
benzyl N-[[4-[2-methyl-4-(prop-2-enoylamino)piperidin-1-yl]sulfonylphenyl]methyl]carbamate
CID 140600982
5-[2-methyl-4-(prop-2-enoylamino)piperidin-1-yl]sulfonyl-N-(2-phenylethyl)furan-3-carboxamide
CID 89237593
N-[1-[4-(3,4-dihydro-1H-isoquinoline-2-carbonyl)phenyl]sulfonyl-2-methylpiperidin-4-yl]prop-2-enamide
CID 89237304
N-[2,6-dimethyl-1-[(6-phenyl-3-pyridinyl)sulfonyl]piperidin-4-yl]prop-2-enamide
CID 89237712
N-[1-[(6-phenoxy-3-pyridinyl)sulfonyl]azepan-3-yl]prop-2-enamide
CID 89236222
3-cyclohexyl-N-[4-[2-methyl-4-(prop-2-enoylamino)piperidin-1-yl]sulfonylphenyl]propanamide
CID 89237118
N-[(3,4-difluorophenyl)methyl]-4-[2-methyl-4-(prop-2-enoylamino)piperidin-1-yl]sulfonylbenzamide
CID 89238513
N-[4-[2-methyl-4-(prop-2-enoylamino)piperidin-1-yl]sulfonylphenyl]-1-benzothiophene-2-carboxamide
CID 89236591
4-[2,6-dimethyl-4-(prop-2-enoylamino)piperidin-1-yl]sulfonyl-N-methyl-N-(2-phenylethyl)benzamide
CID 89237221
N-[4-[2-methyl-4-(prop-2-enoylamino)piperidin-1-yl]sulfonylphenyl]-5-(pyrrolidin-1-ylmethyl)furan-2-carboxamide
CID 89237316
N-[4-[2-methyl-4-(prop-2-enoylamino)piperidin-1-yl]sulfonylphenyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
CID 89238172

Frequently Asked Questions

What is the IUPAC name of N-[2-methyl-1-[[6-(2-phenylethoxy)-3-pyridinyl]sulfonyl]piperidin-4-yl]prop-2-enamide?
The IUPAC name of N-[2-methyl-1-[[6-(2-phenylethoxy)-3-pyridinyl]sulfonyl]piperidin-4-yl]prop-2-enamide (CID 89237376) is N-[2-methyl-1-[[6-(2-phenylethoxy)-3-pyridinyl]sulfonyl]piperidin-4-yl]prop-2-enamide.
What is the SMILES notation for N-[2-methyl-1-[[6-(2-phenylethoxy)-3-pyridinyl]sulfonyl]piperidin-4-yl]prop-2-enamide?
The canonical SMILES for N-[2-methyl-1-[[6-(2-phenylethoxy)-3-pyridinyl]sulfonyl]piperidin-4-yl]prop-2-enamide is C=CC(=O)NC1CCN(S(=O)(=O)c2ccc(OCCc3ccccc3)nc2)C(C)C1.
What is the InChIKey of N-[2-methyl-1-[[6-(2-phenylethoxy)-3-pyridinyl]sulfonyl]piperidin-4-yl]prop-2-enamide?
The InChIKey is XPMJZXQLKUJEOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N3O4S/c1-3-21(26)24-19-11-13-25(17(2)15-19)30(27,28)20-9-10-22(23-16-20)29-14-12-18-7-5-4-6-8-18/h3-10,16-17,19H,1,11-15H2,2H3,(H,24,26).
What are the key properties of N-[2-methyl-1-[[6-(2-phenylethoxy)-3-pyridinyl]sulfonyl]piperidin-4-yl]prop-2-enamide?
N-[2-methyl-1-[[6-(2-phenylethoxy)-3-pyridinyl]sulfonyl]piperidin-4-yl]prop-2-enamide has a molecular weight of 429.54 g/mol, XLogP of 2.55, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-methyl-1-[[6-(2-phenylethoxy)-3-pyridinyl]sulfonyl]piperidin-4-yl]prop-2-enamide is sourced from PubChem (CID 89237376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).