methyl 1-[4-(prop-2-enoylamino)phenyl]sulfonylpiperidine-4-carboxylate

C16H20N2O5S — CID 67192747

IUPACmethyl 1-[4-(prop-2-enoylamino)phenyl]sulfonylpiperidine-4-carboxylate
SMILESC=CC(=O)Nc1ccc(S(=O)(=O)N2CCC(C(=O)OC)CC2)cc1
InChIInChI=1S/C16H20N2O5S/c1-3-15(19)17-13-4-6-14(7-5-13)24(21,22)18-10-8-12(9-11-18)16(20)23-2/h3-7,12H,1,8-11H2,2H3,(H,17,19)
InChIKeyWKSKBZPQXPYVTR-UHFFFAOYSA-N
MW352.41 g/mol
LogP1.38
Rot. Bonds5

About methyl 1-[4-(prop-2-enoylamino)phenyl]sulfonylpiperidine-4-carboxylate

methyl 1-[4-(prop-2-enoylamino)phenyl]sulfonylpiperidine-4-carboxylate (PubChem CID 67192747) has the molecular formula C16H20N2O5S and a molecular weight of 352.41 g/mol. Its IUPAC name is methyl 1-[4-(prop-2-enoylamino)phenyl]sulfonylpiperidine-4-carboxylate.

Molecular Properties

Compound Namemethyl 1-[4-(prop-2-enoylamino)phenyl]sulfonylpiperidine-4-carboxylate
PubChem CID67192747
Molecular FormulaC16H20N2O5S
Molecular Weight352.41 g/mol
Exact Mass352.11
IUPAC Namemethyl 1-[4-(prop-2-enoylamino)phenyl]sulfonylpiperidine-4-carboxylate
SMILESC=CC(=O)Nc1ccc(S(=O)(=O)N2CCC(C(=O)OC)CC2)cc1
InChIInChI=1S/C16H20N2O5S/c1-3-15(19)17-13-4-6-14(7-5-13)24(21,22)18-10-8-12(9-11-18)16(20)23-2/h3-7,12H,1,8-11H2,2H3,(H,17,19)
InChIKeyWKSKBZPQXPYVTR-UHFFFAOYSA-N
XLogP1.38
TPSA92.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.41
LogP ≤ 51.38
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-[4-(4-aminopiperidin-1-yl)sulfonylphenyl]prop-2-enamide
CID 52938413
N-[4-[4-(morpholine-4-carbonyl)piperidin-1-yl]sulfonylphenyl]prop-2-enamide
CID 67194643
methyl 1-(4-methoxyphenyl)sulfonylpiperidine-4-carboxylate
CID 737721
N-[4-[4-[(prop-2-enoylamino)methyl]piperidin-1-yl]sulfonylphenyl]cyclopropanecarboxamide
CID 89236264
N-[4-(3,5-dimethylpiperidin-1-yl)sulfonylphenyl]prop-2-enamide
CID 166406241
methyl 1-[4-(difluoromethylsulfonyl)phenyl]sulfonylpiperidine-4-carboxylate
CID 34032036
benzyl N-[[1-[4-(prop-2-enoylamino)phenyl]sulfonylpiperidin-4-yl]methyl]carbamate
CID 52939774
1-(4-methoxyphenyl)sulfonyl-N-(4-prop-2-enoxyphenyl)piperidine-4-carboxamide
CID 100655918
N-[4-(2,6-dimethylpiperidin-1-yl)sulfonylphenyl]prop-2-enamide
CID 166406251
benzyl N-[1-[4-(prop-2-enoylamino)phenyl]sulfonylpyrrolidin-3-yl]carbamate
CID 67192617
N-[4-[4-(2-oxo-2-piperidin-1-ylethyl)piperazin-1-yl]sulfonylphenyl]prop-2-enamide
CID 67196353
N-[4-[4-(2-phenylethyl)piperazin-1-yl]sulfonylphenyl]prop-2-enamide
CID 52938044

Frequently Asked Questions

What is the IUPAC name of methyl 1-[4-(prop-2-enoylamino)phenyl]sulfonylpiperidine-4-carboxylate?
The IUPAC name of methyl 1-[4-(prop-2-enoylamino)phenyl]sulfonylpiperidine-4-carboxylate (CID 67192747) is methyl 1-[4-(prop-2-enoylamino)phenyl]sulfonylpiperidine-4-carboxylate.
What is the SMILES notation for methyl 1-[4-(prop-2-enoylamino)phenyl]sulfonylpiperidine-4-carboxylate?
The canonical SMILES for methyl 1-[4-(prop-2-enoylamino)phenyl]sulfonylpiperidine-4-carboxylate is C=CC(=O)Nc1ccc(S(=O)(=O)N2CCC(C(=O)OC)CC2)cc1.
What is the InChIKey of methyl 1-[4-(prop-2-enoylamino)phenyl]sulfonylpiperidine-4-carboxylate?
The InChIKey is WKSKBZPQXPYVTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N2O5S/c1-3-15(19)17-13-4-6-14(7-5-13)24(21,22)18-10-8-12(9-11-18)16(20)23-2/h3-7,12H,1,8-11H2,2H3,(H,17,19).
What are the key properties of methyl 1-[4-(prop-2-enoylamino)phenyl]sulfonylpiperidine-4-carboxylate?
methyl 1-[4-(prop-2-enoylamino)phenyl]sulfonylpiperidine-4-carboxylate has a molecular weight of 352.41 g/mol, XLogP of 1.38, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-[4-(prop-2-enoylamino)phenyl]sulfonylpiperidine-4-carboxylate is sourced from PubChem (CID 67192747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).