N-[3,3,5,5-tetramethyl-1-(4-pyrazol-1-ylphenyl)sulfonylpiperidin-4-yl]prop-2-enamide

C21H28N4O3S — CID 89237255

IUPACN-[3,3,5,5-tetramethyl-1-(4-pyrazol-1-ylphenyl)sulfonylpiperidin-4-yl]prop-2-enamide
SMILESC=CC(=O)NC1C(C)(C)CN(S(=O)(=O)c2ccc(-n3cccn3)cc2)CC1(C)C
InChIInChI=1S/C21H28N4O3S/c1-6-18(26)23-19-20(2,3)14-24(15-21(19,4)5)29(27,28)17-10-8-16(9-11-17)25-13-7-12-22-25/h6-13,19H,1,14-15H2,2-5H3,(H,23,26)
InChIKeyRJKAXEUZRAHSAT-UHFFFAOYSA-N
MW416.55 g/mol
LogP2.60
Rot. Bonds5

About N-[3,3,5,5-tetramethyl-1-(4-pyrazol-1-ylphenyl)sulfonylpiperidin-4-yl]prop-2-enamide

N-[3,3,5,5-tetramethyl-1-(4-pyrazol-1-ylphenyl)sulfonylpiperidin-4-yl]prop-2-enamide (PubChem CID 89237255) has the molecular formula C21H28N4O3S and a molecular weight of 416.55 g/mol. Its IUPAC name is N-[3,3,5,5-tetramethyl-1-(4-pyrazol-1-ylphenyl)sulfonylpiperidin-4-yl]prop-2-enamide.

Molecular Properties

Compound NameN-[3,3,5,5-tetramethyl-1-(4-pyrazol-1-ylphenyl)sulfonylpiperidin-4-yl]prop-2-enamide
PubChem CID89237255
Molecular FormulaC21H28N4O3S
Molecular Weight416.55 g/mol
Exact Mass416.19
IUPAC NameN-[3,3,5,5-tetramethyl-1-(4-pyrazol-1-ylphenyl)sulfonylpiperidin-4-yl]prop-2-enamide
SMILESC=CC(=O)NC1C(C)(C)CN(S(=O)(=O)c2ccc(-n3cccn3)cc2)CC1(C)C
InChIInChI=1S/C21H28N4O3S/c1-6-18(26)23-19-20(2,3)14-24(15-21(19,4)5)29(27,28)17-10-8-16(9-11-17)25-13-7-12-22-25/h6-13,19H,1,14-15H2,2-5H3,(H,23,26)
InChIKeyRJKAXEUZRAHSAT-UHFFFAOYSA-N
XLogP2.60
TPSA84.30 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.55
LogP ≤ 52.60
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-[1-(4-methoxy-3-methylphenyl)sulfonyl-3,3,5,5-tetramethylpiperidin-4-yl]prop-2-enamide
CID 89239316
N-benzyl-N-methyl-4-[3,3,5,5-tetramethyl-4-(prop-2-enoylamino)piperidin-1-yl]sulfonylbenzamide
CID 89237192
ethyl 4-(4-pyrazol-1-ylphenyl)sulfonylpiperazine-1-carboxylate
CID 45491519
1-(4-methylphenyl)sulfonyl-N-[2-(4-pyrazol-1-ylphenyl)ethyl]piperidine-4-carboxamide
CID 41412986
2-fluoro-6-[1-(4-pyrazol-1-ylphenyl)sulfonylpiperidin-4-yl]oxypyridine
CID 172893544
2,2,3,3-tetramethyl-N-(5-pyrazol-1-yl-2-pyridinyl)cyclopropane-1-carboxamide
CID 156737994
N-[3-(4-phenoxyphenyl)sulfonyl-3-azabicyclo[3.1.0]hexan-6-yl]prop-2-enamide
CID 89239122
3-pyrazol-1-yl-6-[4-(4-pyrazol-1-ylphenyl)sulfonylpiperazin-1-yl]pyridazine
CID 122339169
N-[(4-pyrazol-1-ylphenyl)methyl]-1-pyridin-3-ylsulfonylpiperidine-4-carboxamide
CID 55753804
5-methoxy-2-[1-(4-pyrazol-1-ylphenyl)sulfonylpiperidin-4-yl]oxypyrimidine
CID 154581921
7-phenyl-4-(4-pyrazol-1-ylphenyl)sulfonyl-1,4-thiazepane 1,1-dioxide
CID 119104382
N-[2,2,6,6-tetramethyl-1-(4-morpholin-4-ylsulfonylphenyl)sulfonylpiperidin-4-yl]prop-2-enamide
CID 89238605

Frequently Asked Questions

What is the IUPAC name of N-[3,3,5,5-tetramethyl-1-(4-pyrazol-1-ylphenyl)sulfonylpiperidin-4-yl]prop-2-enamide?
The IUPAC name of N-[3,3,5,5-tetramethyl-1-(4-pyrazol-1-ylphenyl)sulfonylpiperidin-4-yl]prop-2-enamide (CID 89237255) is N-[3,3,5,5-tetramethyl-1-(4-pyrazol-1-ylphenyl)sulfonylpiperidin-4-yl]prop-2-enamide.
What is the SMILES notation for N-[3,3,5,5-tetramethyl-1-(4-pyrazol-1-ylphenyl)sulfonylpiperidin-4-yl]prop-2-enamide?
The canonical SMILES for N-[3,3,5,5-tetramethyl-1-(4-pyrazol-1-ylphenyl)sulfonylpiperidin-4-yl]prop-2-enamide is C=CC(=O)NC1C(C)(C)CN(S(=O)(=O)c2ccc(-n3cccn3)cc2)CC1(C)C.
What is the InChIKey of N-[3,3,5,5-tetramethyl-1-(4-pyrazol-1-ylphenyl)sulfonylpiperidin-4-yl]prop-2-enamide?
The InChIKey is RJKAXEUZRAHSAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N4O3S/c1-6-18(26)23-19-20(2,3)14-24(15-21(19,4)5)29(27,28)17-10-8-16(9-11-17)25-13-7-12-22-25/h6-13,19H,1,14-15H2,2-5H3,(H,23,26).
What are the key properties of N-[3,3,5,5-tetramethyl-1-(4-pyrazol-1-ylphenyl)sulfonylpiperidin-4-yl]prop-2-enamide?
N-[3,3,5,5-tetramethyl-1-(4-pyrazol-1-ylphenyl)sulfonylpiperidin-4-yl]prop-2-enamide has a molecular weight of 416.55 g/mol, XLogP of 2.60, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3,3,5,5-tetramethyl-1-(4-pyrazol-1-ylphenyl)sulfonylpiperidin-4-yl]prop-2-enamide is sourced from PubChem (CID 89237255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).