2,2-difluoroethyl (1Z)-4-[[N-[2-(3-hydroxypiperidin-1-yl)ethylsulfinyl]anilino]methyl]-N-methylidenebenzenecarbohydrazonate

C24H30F2N4O3S — CID 145238959

IUPAC2,2-difluoroethyl (1Z)-4-[[N-[2-(3-hydroxypiperidin-1-yl)ethylsulfinyl]anilino]methyl]-N-methylidenebenzenecarbohydrazonate
SMILESC=N/N=C(\OCC(F)F)c1ccc(CN(c2ccccc2)S(=O)CCN2CCCC(O)C2)cc1
InChIInChI=1S/C24H30F2N4O3S/c1-27-28-24(33-18-23(25)26)20-11-9-19(10-12-20)16-30(21-6-3-2-4-7-21)34(32)15-14-29-13-5-8-22(31)17-29/h2-4,6-7,9-12,22-23,31H,1,5,8,13-18H2/b28-24-
InChIKeyDNPQJJDCLGCTAW-COOPMVRXSA-N
MW492.59 g/mol
LogP3.46
Rot. Bonds11

About 2,2-difluoroethyl (1Z)-4-[[N-[2-(3-hydroxypiperidin-1-yl)ethylsulfinyl]anilino]methyl]-N-methylidenebenzenecarbohydrazonate

2,2-difluoroethyl (1Z)-4-[[N-[2-(3-hydroxypiperidin-1-yl)ethylsulfinyl]anilino]methyl]-N-methylidenebenzenecarbohydrazonate (PubChem CID 145238959) has the molecular formula C24H30F2N4O3S and a molecular weight of 492.59 g/mol. Its IUPAC name is 2,2-difluoroethyl (1Z)-4-[[N-[2-(3-hydroxypiperidin-1-yl)ethylsulfinyl]anilino]methyl]-N-methylidenebenzenecarbohydrazonate.

Molecular Properties

Compound Name2,2-difluoroethyl (1Z)-4-[[N-[2-(3-hydroxypiperidin-1-yl)ethylsulfinyl]anilino]methyl]-N-methylidenebenzenecarbohydrazonate
PubChem CID145238959
Molecular FormulaC24H30F2N4O3S
Molecular Weight492.59 g/mol
Exact Mass492.20
IUPAC Name2,2-difluoroethyl (1Z)-4-[[N-[2-(3-hydroxypiperidin-1-yl)ethylsulfinyl]anilino]methyl]-N-methylidenebenzenecarbohydrazonate
SMILESC=N/N=C(\OCC(F)F)c1ccc(CN(c2ccccc2)S(=O)CCN2CCCC(O)C2)cc1
InChIInChI=1S/C24H30F2N4O3S/c1-27-28-24(33-18-23(25)26)20-11-9-19(10-12-20)16-30(21-6-3-2-4-7-21)34(32)15-14-29-13-5-8-22(31)17-29/h2-4,6-7,9-12,22-23,31H,1,5,8,13-18H2/b28-24-
InChIKeyDNPQJJDCLGCTAW-COOPMVRXSA-N
XLogP3.46
TPSA77.73 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.59
LogP ≤ 53.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2,2-difluoroethyl (1Z)-N-methylidene-4-[[N-[2-(4-methylpiperidin-1-yl)ethylsulfinyl]anilino]methyl]benzenecarbohydrazonate
CID 145238410
2,2-difluoroethyl (1Z)-4-[(N-(1-ethylpiperidin-4-yl)sulfinylanilino)methyl]-N-methylidenebenzenecarbohydrazonate
CID 145238778
N-[[4-(difluoromethoxy)phenyl]methyl]-2-(3-hydroxypiperidin-1-yl)-N-methylacetamide
CID 78787306
N-benzyl-N-(1-cyclopropylethyl)-2-(3-hydroxypiperidin-1-yl)acetamide
CID 110879557
1-(3-hydroxy-3-phenylpropyl)piperidin-3-ol
CID 55094317
N-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]phenyl]methyl]-N-phenyl-2-[4-(2-pyridin-4-ylethyl)piperazin-1-yl]ethanesulfinamide
CID 145238761
N-[(4-chlorophenyl)methyl]-N-cyclopropyl-2-[(3S)-3-hydroxypiperidin-1-yl]acetamide
CID 86333617
N-[(4-hydroxyphenyl)methyl]-N-[4-[3-(3-hydroxypiperidin-1-yl)propyl]phenyl]benzenesulfonamide
CID 90816070
2-[2-[(3-hydroxypiperidin-1-yl)methyl]phenyl]acetic acid
CID 115462681
N-benzyl-2-[(3S)-3-hydroxypyrrolidin-1-yl]-N-phenylacetamide
CID 111123187
4-[(3-hydroxypiperidin-1-yl)methyl]benzenecarbothioamide
CID 61434501
(3R)-1-benzylazepan-3-ol
CID 124585423

Frequently Asked Questions

What is the IUPAC name of 2,2-difluoroethyl (1Z)-4-[[N-[2-(3-hydroxypiperidin-1-yl)ethylsulfinyl]anilino]methyl]-N-methylidenebenzenecarbohydrazonate?
The IUPAC name of 2,2-difluoroethyl (1Z)-4-[[N-[2-(3-hydroxypiperidin-1-yl)ethylsulfinyl]anilino]methyl]-N-methylidenebenzenecarbohydrazonate (CID 145238959) is 2,2-difluoroethyl (1Z)-4-[[N-[2-(3-hydroxypiperidin-1-yl)ethylsulfinyl]anilino]methyl]-N-methylidenebenzenecarbohydrazonate.
What is the SMILES notation for 2,2-difluoroethyl (1Z)-4-[[N-[2-(3-hydroxypiperidin-1-yl)ethylsulfinyl]anilino]methyl]-N-methylidenebenzenecarbohydrazonate?
The canonical SMILES for 2,2-difluoroethyl (1Z)-4-[[N-[2-(3-hydroxypiperidin-1-yl)ethylsulfinyl]anilino]methyl]-N-methylidenebenzenecarbohydrazonate is C=N/N=C(\OCC(F)F)c1ccc(CN(c2ccccc2)S(=O)CCN2CCCC(O)C2)cc1.
What is the InChIKey of 2,2-difluoroethyl (1Z)-4-[[N-[2-(3-hydroxypiperidin-1-yl)ethylsulfinyl]anilino]methyl]-N-methylidenebenzenecarbohydrazonate?
The InChIKey is DNPQJJDCLGCTAW-COOPMVRXSA-N. The full InChI is InChI=1S/C24H30F2N4O3S/c1-27-28-24(33-18-23(25)26)20-11-9-19(10-12-20)16-30(21-6-3-2-4-7-21)34(32)15-14-29-13-5-8-22(31)17-29/h2-4,6-7,9-12,22-23,31H,1,5,8,13-18H2/b28-24-.
What are the key properties of 2,2-difluoroethyl (1Z)-4-[[N-[2-(3-hydroxypiperidin-1-yl)ethylsulfinyl]anilino]methyl]-N-methylidenebenzenecarbohydrazonate?
2,2-difluoroethyl (1Z)-4-[[N-[2-(3-hydroxypiperidin-1-yl)ethylsulfinyl]anilino]methyl]-N-methylidenebenzenecarbohydrazonate has a molecular weight of 492.59 g/mol, XLogP of 3.46, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-difluoroethyl (1Z)-4-[[N-[2-(3-hydroxypiperidin-1-yl)ethylsulfinyl]anilino]methyl]-N-methylidenebenzenecarbohydrazonate is sourced from PubChem (CID 145238959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).