(E)-N-(1,3-benzodioxol-5-ylmethyl)-3-(4-methoxy-3-piperidin-1-ylsulfonylphenyl)prop-2-enamide

C23H26N2O6S — CID 2094286

IUPAC(E)-N-(1,3-benzodioxol-5-ylmethyl)-3-(4-methoxy-3-piperidin-1-ylsulfonylphenyl)prop-2-enamide
SMILESCOc1ccc(/C=C/C(=O)NCc2ccc3c(c2)OCO3)cc1S(=O)(=O)N1CCCCC1
InChIInChI=1S/C23H26N2O6S/c1-29-20-9-5-17(14-22(20)32(27,28)25-11-3-2-4-12-25)7-10-23(26)24-15-18-6-8-19-21(13-18)31-16-30-19/h5-10,13-14H,2-4,11-12,15-16H2,1H3,(H,24,26)/b10-7+
InChIKeyCWJUHUORIRXTCE-JXMROGBWSA-N
MW458.54 g/mol
LogP2.93
Rot. Bonds7

About (E)-N-(1,3-benzodioxol-5-ylmethyl)-3-(4-methoxy-3-piperidin-1-ylsulfonylphenyl)prop-2-enamide

(E)-N-(1,3-benzodioxol-5-ylmethyl)-3-(4-methoxy-3-piperidin-1-ylsulfonylphenyl)prop-2-enamide (PubChem CID 2094286) has the molecular formula C23H26N2O6S and a molecular weight of 458.54 g/mol. Its IUPAC name is (E)-N-(1,3-benzodioxol-5-ylmethyl)-3-(4-methoxy-3-piperidin-1-ylsulfonylphenyl)prop-2-enamide.

Molecular Properties

Compound Name(E)-N-(1,3-benzodioxol-5-ylmethyl)-3-(4-methoxy-3-piperidin-1-ylsulfonylphenyl)prop-2-enamide
PubChem CID2094286
Molecular FormulaC23H26N2O6S
Molecular Weight458.54 g/mol
Exact Mass458.15
IUPAC Name(E)-N-(1,3-benzodioxol-5-ylmethyl)-3-(4-methoxy-3-piperidin-1-ylsulfonylphenyl)prop-2-enamide
SMILESCOc1ccc(/C=C/C(=O)NCc2ccc3c(c2)OCO3)cc1S(=O)(=O)N1CCCCC1
InChIInChI=1S/C23H26N2O6S/c1-29-20-9-5-17(14-22(20)32(27,28)25-11-3-2-4-12-25)7-10-23(26)24-15-18-6-8-19-21(13-18)31-16-30-19/h5-10,13-14H,2-4,11-12,15-16H2,1H3,(H,24,26)/b10-7+
InChIKeyCWJUHUORIRXTCE-JXMROGBWSA-N
XLogP2.93
TPSA94.17 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.54
LogP ≤ 52.93
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

(E)-3-(4-methoxy-3-piperidin-1-ylsulfonylphenyl)-N-[[4-(trifluoromethyl)phenyl]methyl]prop-2-enamide
CID 27052476
(E)-N-[(2-fluorophenyl)methyl]-3-(4-methoxy-3-piperidin-1-ylsulfonylphenyl)prop-2-enamide
CID 16610205
N-(1,3-benzodioxol-5-ylmethyl)-3-(3,4,5-trimethoxyphenyl)prop-2-enamide
CID 2826371
(E)-N-(1,3-benzodioxol-5-ylmethyl)-3-(3,4-diethoxyphenyl)prop-2-enamide
CID 9314599
(E)-3-(4-methoxy-3-piperidin-1-ylsulfonylphenyl)-N-phenylprop-2-enamide
CID 2598603
(E)-N-(2-ethylphenyl)-3-(4-methoxy-3-piperidin-1-ylsulfonylphenyl)prop-2-enamide
CID 6213234
N-(1,3-benzodioxol-5-ylmethyl)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-enamide
CID 74513874
(E)-N-(1,3-benzodioxol-5-ylmethyl)-3-(3-chloro-5-methoxy-4-propan-2-yloxyphenyl)prop-2-enamide
CID 26500618
N-(furan-2-ylmethyl)-3-(4-methoxy-3-morpholin-4-ylsulfonylphenyl)prop-2-enamide
CID 4317747
N-(2,4-dimethylphenyl)-3-(4-methoxy-3-piperidin-1-ylsulfonylphenyl)prop-2-enamide
CID 4801885
(E)-N-(1,3-benzodioxol-5-ylmethyl)-3-[4-(methoxymethoxy)phenyl]prop-2-enamide
CID 110497187
N-(2,3-dihydro-1H-inden-5-yl)-3-(4-methoxy-3-piperidin-1-ylsulfonylphenyl)prop-2-enamide
CID 4291998

Frequently Asked Questions

What is the IUPAC name of (E)-N-(1,3-benzodioxol-5-ylmethyl)-3-(4-methoxy-3-piperidin-1-ylsulfonylphenyl)prop-2-enamide?
The IUPAC name of (E)-N-(1,3-benzodioxol-5-ylmethyl)-3-(4-methoxy-3-piperidin-1-ylsulfonylphenyl)prop-2-enamide (CID 2094286) is (E)-N-(1,3-benzodioxol-5-ylmethyl)-3-(4-methoxy-3-piperidin-1-ylsulfonylphenyl)prop-2-enamide.
What is the SMILES notation for (E)-N-(1,3-benzodioxol-5-ylmethyl)-3-(4-methoxy-3-piperidin-1-ylsulfonylphenyl)prop-2-enamide?
The canonical SMILES for (E)-N-(1,3-benzodioxol-5-ylmethyl)-3-(4-methoxy-3-piperidin-1-ylsulfonylphenyl)prop-2-enamide is COc1ccc(/C=C/C(=O)NCc2ccc3c(c2)OCO3)cc1S(=O)(=O)N1CCCCC1.
What is the InChIKey of (E)-N-(1,3-benzodioxol-5-ylmethyl)-3-(4-methoxy-3-piperidin-1-ylsulfonylphenyl)prop-2-enamide?
The InChIKey is CWJUHUORIRXTCE-JXMROGBWSA-N. The full InChI is InChI=1S/C23H26N2O6S/c1-29-20-9-5-17(14-22(20)32(27,28)25-11-3-2-4-12-25)7-10-23(26)24-15-18-6-8-19-21(13-18)31-16-30-19/h5-10,13-14H,2-4,11-12,15-16H2,1H3,(H,24,26)/b10-7+.
What are the key properties of (E)-N-(1,3-benzodioxol-5-ylmethyl)-3-(4-methoxy-3-piperidin-1-ylsulfonylphenyl)prop-2-enamide?
(E)-N-(1,3-benzodioxol-5-ylmethyl)-3-(4-methoxy-3-piperidin-1-ylsulfonylphenyl)prop-2-enamide has a molecular weight of 458.54 g/mol, XLogP of 2.93, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-(1,3-benzodioxol-5-ylmethyl)-3-(4-methoxy-3-piperidin-1-ylsulfonylphenyl)prop-2-enamide is sourced from PubChem (CID 2094286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).