(E)-N-[4-[(2R)-2-pyridin-3-ylpiperidin-1-yl]sulfonylphenyl]-3-(3,4,5-trimethoxyphenyl)prop-2-enamide

C28H31N3O6S — CID 98142076

IUPAC(E)-N-[4-[(2R)-2-pyridin-3-ylpiperidin-1-yl]sulfonylphenyl]-3-(3,4,5-trimethoxyphenyl)prop-2-enamide
SMILESCOc1cc(/C=C/C(=O)Nc2ccc(S(=O)(=O)N3CCCC[C@@H]3c3cccnc3)cc2)cc(OC)c1OC
InChIInChI=1S/C28H31N3O6S/c1-35-25-17-20(18-26(36-2)28(25)37-3)9-14-27(32)30-22-10-12-23(13-11-22)38(33,34)31-16-5-4-8-24(31)21-7-6-15-29-19-21/h6-7,9-15,17-19,24H,4-5,8,16H2,1-3H3,(H,30,32)/b14-9+/t24-/m1/s1
InChIKeyUXDCAHXIBHNKTD-NNALFKCQSA-N
MW537.64 g/mol
LogP4.68
Rot. Bonds9

About (E)-N-[4-[(2R)-2-pyridin-3-ylpiperidin-1-yl]sulfonylphenyl]-3-(3,4,5-trimethoxyphenyl)prop-2-enamide

(E)-N-[4-[(2R)-2-pyridin-3-ylpiperidin-1-yl]sulfonylphenyl]-3-(3,4,5-trimethoxyphenyl)prop-2-enamide (PubChem CID 98142076) has the molecular formula C28H31N3O6S and a molecular weight of 537.64 g/mol. Its IUPAC name is (E)-N-[4-[(2R)-2-pyridin-3-ylpiperidin-1-yl]sulfonylphenyl]-3-(3,4,5-trimethoxyphenyl)prop-2-enamide.

Molecular Properties

Compound Name(E)-N-[4-[(2R)-2-pyridin-3-ylpiperidin-1-yl]sulfonylphenyl]-3-(3,4,5-trimethoxyphenyl)prop-2-enamide
PubChem CID98142076
Molecular FormulaC28H31N3O6S
Molecular Weight537.64 g/mol
Exact Mass537.19
IUPAC Name(E)-N-[4-[(2R)-2-pyridin-3-ylpiperidin-1-yl]sulfonylphenyl]-3-(3,4,5-trimethoxyphenyl)prop-2-enamide
SMILESCOc1cc(/C=C/C(=O)Nc2ccc(S(=O)(=O)N3CCCC[C@@H]3c3cccnc3)cc2)cc(OC)c1OC
InChIInChI=1S/C28H31N3O6S/c1-35-25-17-20(18-26(36-2)28(25)37-3)9-14-27(32)30-22-10-12-23(13-11-22)38(33,34)31-16-5-4-8-24(31)21-7-6-15-29-19-21/h6-7,9-15,17-19,24H,4-5,8,16H2,1-3H3,(H,30,32)/b14-9+/t24-/m1/s1
InChIKeyUXDCAHXIBHNKTD-NNALFKCQSA-N
XLogP4.68
TPSA107.06 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500537.64
LogP ≤ 54.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

3-phenyl-N-[4-(2-pyridin-3-ylpiperidin-1-yl)sulfonylphenyl]prop-2-enamide
CID 5182057
2-methoxy-N-[4-[(2S)-2-pyridin-3-ylpiperidin-1-yl]sulfonylphenyl]benzamide
CID 40607024
N-[4-(2-pyridin-3-ylpiperidin-1-yl)sulfonylphenyl]acetamide
CID 659759
3-methoxy-N-[4-(2-pyridin-3-ylpiperidin-1-yl)sulfonylphenyl]benzamide
CID 3622156
N-[4-(azepan-1-ylsulfonyl)phenyl]-3-(3,4,5-trimethoxyphenyl)prop-2-enamide
CID 4613238
(E)-N-(4-piperidin-1-ylsulfonylphenyl)-3-(3,4,5-trimethoxyphenyl)prop-2-enamide
CID 2331637
3-[(2S)-1-(4-methoxyphenyl)sulfonylpiperidin-2-yl]pyridine
CID 906684
2-ethoxy-N-[4-[(2S)-2-pyridin-3-ylpiperidin-1-yl]sulfonylphenyl]benzamide
CID 40774857
4-bromo-N-[4-[(2S)-2-pyridin-3-ylpiperidin-1-yl]sulfonylphenyl]benzamide
CID 40774853
3-bromo-N-[4-[(2R)-2-pyridin-3-ylpiperidin-1-yl]sulfonylphenyl]benzamide
CID 41048774
3-[1-(3-bromo-4-methoxyphenyl)sulfonylpyrrolidin-2-yl]pyridine
CID 24525744
(Z)-N-(4-morpholin-4-ylsulfonylphenyl)-3-(3,4,5-trimethoxyphenyl)prop-2-enamide
CID 2330677

Frequently Asked Questions

What is the IUPAC name of (E)-N-[4-[(2R)-2-pyridin-3-ylpiperidin-1-yl]sulfonylphenyl]-3-(3,4,5-trimethoxyphenyl)prop-2-enamide?
The IUPAC name of (E)-N-[4-[(2R)-2-pyridin-3-ylpiperidin-1-yl]sulfonylphenyl]-3-(3,4,5-trimethoxyphenyl)prop-2-enamide (CID 98142076) is (E)-N-[4-[(2R)-2-pyridin-3-ylpiperidin-1-yl]sulfonylphenyl]-3-(3,4,5-trimethoxyphenyl)prop-2-enamide.
What is the SMILES notation for (E)-N-[4-[(2R)-2-pyridin-3-ylpiperidin-1-yl]sulfonylphenyl]-3-(3,4,5-trimethoxyphenyl)prop-2-enamide?
The canonical SMILES for (E)-N-[4-[(2R)-2-pyridin-3-ylpiperidin-1-yl]sulfonylphenyl]-3-(3,4,5-trimethoxyphenyl)prop-2-enamide is COc1cc(/C=C/C(=O)Nc2ccc(S(=O)(=O)N3CCCC[C@@H]3c3cccnc3)cc2)cc(OC)c1OC.
What is the InChIKey of (E)-N-[4-[(2R)-2-pyridin-3-ylpiperidin-1-yl]sulfonylphenyl]-3-(3,4,5-trimethoxyphenyl)prop-2-enamide?
The InChIKey is UXDCAHXIBHNKTD-NNALFKCQSA-N. The full InChI is InChI=1S/C28H31N3O6S/c1-35-25-17-20(18-26(36-2)28(25)37-3)9-14-27(32)30-22-10-12-23(13-11-22)38(33,34)31-16-5-4-8-24(31)21-7-6-15-29-19-21/h6-7,9-15,17-19,24H,4-5,8,16H2,1-3H3,(H,30,32)/b14-9+/t24-/m1/s1.
What are the key properties of (E)-N-[4-[(2R)-2-pyridin-3-ylpiperidin-1-yl]sulfonylphenyl]-3-(3,4,5-trimethoxyphenyl)prop-2-enamide?
(E)-N-[4-[(2R)-2-pyridin-3-ylpiperidin-1-yl]sulfonylphenyl]-3-(3,4,5-trimethoxyphenyl)prop-2-enamide has a molecular weight of 537.64 g/mol, XLogP of 4.68, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[4-[(2R)-2-pyridin-3-ylpiperidin-1-yl]sulfonylphenyl]-3-(3,4,5-trimethoxyphenyl)prop-2-enamide is sourced from PubChem (CID 98142076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).