1-[2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]-N-methyl-2-methylidene-4-(4-methylphenyl)sulfonylsulfanylpiperidine-3-carboxamide

C26H29FN2O4S2 — CID 23000872

IUPAC1-[2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]-N-methyl-2-methylidene-4-(4-methylphenyl)sulfonylsulfanylpiperidine-3-carboxamide
SMILESC=C1C(C(=O)NC)C(SS(=O)(=O)c2ccc(C)cc2)CCN1C(C(=O)C1CC1)c1ccccc1F
InChIInChI=1S/C26H29FN2O4S2/c1-16-8-12-19(13-9-16)35(32,33)34-22-14-15-29(17(2)23(22)26(31)28-3)24(25(30)18-10-11-18)20-6-4-5-7-21(20)27/h4-9,12-13,18,22-24H,2,10-11,14-15H2,1,3H3,(H,28,31)
InChIKeyRCXCLOXEGFMZGE-UHFFFAOYSA-N
MW516.66 g/mol
LogP4.23
Rot. Bonds8

About 1-[2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]-N-methyl-2-methylidene-4-(4-methylphenyl)sulfonylsulfanylpiperidine-3-carboxamide

1-[2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]-N-methyl-2-methylidene-4-(4-methylphenyl)sulfonylsulfanylpiperidine-3-carboxamide (PubChem CID 23000872) has the molecular formula C26H29FN2O4S2 and a molecular weight of 516.66 g/mol. Its IUPAC name is 1-[2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]-N-methyl-2-methylidene-4-(4-methylphenyl)sulfonylsulfanylpiperidine-3-carboxamide.

Molecular Properties

Compound Name1-[2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]-N-methyl-2-methylidene-4-(4-methylphenyl)sulfonylsulfanylpiperidine-3-carboxamide
PubChem CID23000872
Molecular FormulaC26H29FN2O4S2
Molecular Weight516.66 g/mol
Exact Mass516.16
IUPAC Name1-[2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]-N-methyl-2-methylidene-4-(4-methylphenyl)sulfonylsulfanylpiperidine-3-carboxamide
SMILESC=C1C(C(=O)NC)C(SS(=O)(=O)c2ccc(C)cc2)CCN1C(C(=O)C1CC1)c1ccccc1F
InChIInChI=1S/C26H29FN2O4S2/c1-16-8-12-19(13-9-16)35(32,33)34-22-14-15-29(17(2)23(22)26(31)28-3)24(25(30)18-10-11-18)20-6-4-5-7-21(20)27/h4-9,12-13,18,22-24H,2,10-11,14-15H2,1,3H3,(H,28,31)
InChIKeyRCXCLOXEGFMZGE-UHFFFAOYSA-N
XLogP4.23
TPSA83.55 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500516.66
LogP ≤ 54.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]-N-methyl-2-methylidene-4-(4-methylphenyl)sulfonylsulfanylpiperidine-3-carboxamide?
The IUPAC name of 1-[2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]-N-methyl-2-methylidene-4-(4-methylphenyl)sulfonylsulfanylpiperidine-3-carboxamide (CID 23000872) is 1-[2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]-N-methyl-2-methylidene-4-(4-methylphenyl)sulfonylsulfanylpiperidine-3-carboxamide.
What is the SMILES notation for 1-[2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]-N-methyl-2-methylidene-4-(4-methylphenyl)sulfonylsulfanylpiperidine-3-carboxamide?
The canonical SMILES for 1-[2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]-N-methyl-2-methylidene-4-(4-methylphenyl)sulfonylsulfanylpiperidine-3-carboxamide is C=C1C(C(=O)NC)C(SS(=O)(=O)c2ccc(C)cc2)CCN1C(C(=O)C1CC1)c1ccccc1F.
What is the InChIKey of 1-[2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]-N-methyl-2-methylidene-4-(4-methylphenyl)sulfonylsulfanylpiperidine-3-carboxamide?
The InChIKey is RCXCLOXEGFMZGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29FN2O4S2/c1-16-8-12-19(13-9-16)35(32,33)34-22-14-15-29(17(2)23(22)26(31)28-3)24(25(30)18-10-11-18)20-6-4-5-7-21(20)27/h4-9,12-13,18,22-24H,2,10-11,14-15H2,1,3H3,(H,28,31).
What are the key properties of 1-[2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]-N-methyl-2-methylidene-4-(4-methylphenyl)sulfonylsulfanylpiperidine-3-carboxamide?
1-[2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]-N-methyl-2-methylidene-4-(4-methylphenyl)sulfonylsulfanylpiperidine-3-carboxamide has a molecular weight of 516.66 g/mol, XLogP of 4.23, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]-N-methyl-2-methylidene-4-(4-methylphenyl)sulfonylsulfanylpiperidine-3-carboxamide is sourced from PubChem (CID 23000872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).