N-[4-[3-(2-fluorophenyl)sulfonyl-4-oxo-5-[(3,4,5-trimethoxyphenyl)methylidene]piperidin-3-yl]sulfonylphenyl]acetamide

C29H29FN2O9S2 — CID 175442760

IUPACN-[4-[3-(2-fluorophenyl)sulfonyl-4-oxo-5-[(3,4,5-trimethoxyphenyl)methylidene]piperidin-3-yl]sulfonylphenyl]acetamide
SMILESCOc1cc(C=C2CNCC(S(=O)(=O)c3ccc(NC(C)=O)cc3)(S(=O)(=O)c3ccccc3F)C2=O)cc(OC)c1OC
InChIInChI=1S/C29H29FN2O9S2/c1-18(33)32-21-9-11-22(12-10-21)42(35,36)29(43(37,38)26-8-6-5-7-23(26)30)17-31-16-20(28(29)34)13-19-14-24(39-2)27(41-4)25(15-19)40-3/h5-15,31H,16-17H2,1-4H3,(H,32,33)
InChIKeyYQRQQYZMTVCCIM-UHFFFAOYSA-N
MW632.69 g/mol
LogP3.01
Rot. Bonds9

About N-[4-[3-(2-fluorophenyl)sulfonyl-4-oxo-5-[(3,4,5-trimethoxyphenyl)methylidene]piperidin-3-yl]sulfonylphenyl]acetamide

N-[4-[3-(2-fluorophenyl)sulfonyl-4-oxo-5-[(3,4,5-trimethoxyphenyl)methylidene]piperidin-3-yl]sulfonylphenyl]acetamide (PubChem CID 175442760) has the molecular formula C29H29FN2O9S2 and a molecular weight of 632.69 g/mol. Its IUPAC name is N-[4-[3-(2-fluorophenyl)sulfonyl-4-oxo-5-[(3,4,5-trimethoxyphenyl)methylidene]piperidin-3-yl]sulfonylphenyl]acetamide.

Molecular Properties

Compound NameN-[4-[3-(2-fluorophenyl)sulfonyl-4-oxo-5-[(3,4,5-trimethoxyphenyl)methylidene]piperidin-3-yl]sulfonylphenyl]acetamide
PubChem CID175442760
Molecular FormulaC29H29FN2O9S2
Molecular Weight632.69 g/mol
Exact Mass632.13
IUPAC NameN-[4-[3-(2-fluorophenyl)sulfonyl-4-oxo-5-[(3,4,5-trimethoxyphenyl)methylidene]piperidin-3-yl]sulfonylphenyl]acetamide
SMILESCOc1cc(C=C2CNCC(S(=O)(=O)c3ccc(NC(C)=O)cc3)(S(=O)(=O)c3ccccc3F)C2=O)cc(OC)c1OC
InChIInChI=1S/C29H29FN2O9S2/c1-18(33)32-21-9-11-22(12-10-21)42(35,36)29(43(37,38)26-8-6-5-7-23(26)30)17-31-16-20(28(29)34)13-19-14-24(39-2)27(41-4)25(15-19)40-3/h5-15,31H,16-17H2,1-4H3,(H,32,33)
InChIKeyYQRQQYZMTVCCIM-UHFFFAOYSA-N
XLogP3.01
TPSA154.17 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500632.69
LogP ≤ 53.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[4-[3-(2-fluorophenyl)sulfonyl-4-oxo-5-[(3,4,5-trimethoxyphenyl)methylidene]piperidin-3-yl]sulfonylphenyl]acetamide?
The IUPAC name of N-[4-[3-(2-fluorophenyl)sulfonyl-4-oxo-5-[(3,4,5-trimethoxyphenyl)methylidene]piperidin-3-yl]sulfonylphenyl]acetamide (CID 175442760) is N-[4-[3-(2-fluorophenyl)sulfonyl-4-oxo-5-[(3,4,5-trimethoxyphenyl)methylidene]piperidin-3-yl]sulfonylphenyl]acetamide.
What is the SMILES notation for N-[4-[3-(2-fluorophenyl)sulfonyl-4-oxo-5-[(3,4,5-trimethoxyphenyl)methylidene]piperidin-3-yl]sulfonylphenyl]acetamide?
The canonical SMILES for N-[4-[3-(2-fluorophenyl)sulfonyl-4-oxo-5-[(3,4,5-trimethoxyphenyl)methylidene]piperidin-3-yl]sulfonylphenyl]acetamide is COc1cc(C=C2CNCC(S(=O)(=O)c3ccc(NC(C)=O)cc3)(S(=O)(=O)c3ccccc3F)C2=O)cc(OC)c1OC.
What is the InChIKey of N-[4-[3-(2-fluorophenyl)sulfonyl-4-oxo-5-[(3,4,5-trimethoxyphenyl)methylidene]piperidin-3-yl]sulfonylphenyl]acetamide?
The InChIKey is YQRQQYZMTVCCIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29FN2O9S2/c1-18(33)32-21-9-11-22(12-10-21)42(35,36)29(43(37,38)26-8-6-5-7-23(26)30)17-31-16-20(28(29)34)13-19-14-24(39-2)27(41-4)25(15-19)40-3/h5-15,31H,16-17H2,1-4H3,(H,32,33).
What are the key properties of N-[4-[3-(2-fluorophenyl)sulfonyl-4-oxo-5-[(3,4,5-trimethoxyphenyl)methylidene]piperidin-3-yl]sulfonylphenyl]acetamide?
N-[4-[3-(2-fluorophenyl)sulfonyl-4-oxo-5-[(3,4,5-trimethoxyphenyl)methylidene]piperidin-3-yl]sulfonylphenyl]acetamide has a molecular weight of 632.69 g/mol, XLogP of 3.01, 9 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[3-(2-fluorophenyl)sulfonyl-4-oxo-5-[(3,4,5-trimethoxyphenyl)methylidene]piperidin-3-yl]sulfonylphenyl]acetamide is sourced from PubChem (CID 175442760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).