2,2-difluoroethyl (1Z)-4-[(N-(1-ethylpiperidin-4-yl)sulfinylanilino)methyl]-N-methylidenebenzenecarbohydrazonate

C24H30F2N4O2S — CID 145238778

IUPAC2,2-difluoroethyl (1Z)-4-[(N-(1-ethylpiperidin-4-yl)sulfinylanilino)methyl]-N-methylidenebenzenecarbohydrazonate
SMILESC=N/N=C(\OCC(F)F)c1ccc(CN(c2ccccc2)S(=O)C2CCN(CC)CC2)cc1
InChIInChI=1S/C24H30F2N4O2S/c1-3-29-15-13-22(14-16-29)33(31)30(21-7-5-4-6-8-21)17-19-9-11-20(12-10-19)24(28-27-2)32-18-23(25)26/h4-12,22-23H,2-3,13-18H2,1H3/b28-24-
InChIKeyRXCKJYSQHYKKAW-COOPMVRXSA-N
MW476.59 g/mol
LogP4.49
Rot. Bonds10

About 2,2-difluoroethyl (1Z)-4-[(N-(1-ethylpiperidin-4-yl)sulfinylanilino)methyl]-N-methylidenebenzenecarbohydrazonate

2,2-difluoroethyl (1Z)-4-[(N-(1-ethylpiperidin-4-yl)sulfinylanilino)methyl]-N-methylidenebenzenecarbohydrazonate (PubChem CID 145238778) has the molecular formula C24H30F2N4O2S and a molecular weight of 476.59 g/mol. Its IUPAC name is 2,2-difluoroethyl (1Z)-4-[(N-(1-ethylpiperidin-4-yl)sulfinylanilino)methyl]-N-methylidenebenzenecarbohydrazonate.

Molecular Properties

Compound Name2,2-difluoroethyl (1Z)-4-[(N-(1-ethylpiperidin-4-yl)sulfinylanilino)methyl]-N-methylidenebenzenecarbohydrazonate
PubChem CID145238778
Molecular FormulaC24H30F2N4O2S
Molecular Weight476.59 g/mol
Exact Mass476.21
IUPAC Name2,2-difluoroethyl (1Z)-4-[(N-(1-ethylpiperidin-4-yl)sulfinylanilino)methyl]-N-methylidenebenzenecarbohydrazonate
SMILESC=N/N=C(\OCC(F)F)c1ccc(CN(c2ccccc2)S(=O)C2CCN(CC)CC2)cc1
InChIInChI=1S/C24H30F2N4O2S/c1-3-29-15-13-22(14-16-29)33(31)30(21-7-5-4-6-8-21)17-19-9-11-20(12-10-19)24(28-27-2)32-18-23(25)26/h4-12,22-23H,2-3,13-18H2,1H3/b28-24-
InChIKeyRXCKJYSQHYKKAW-COOPMVRXSA-N
XLogP4.49
TPSA57.50 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.59
LogP ≤ 54.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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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Frequently Asked Questions

What is the IUPAC name of 2,2-difluoroethyl (1Z)-4-[(N-(1-ethylpiperidin-4-yl)sulfinylanilino)methyl]-N-methylidenebenzenecarbohydrazonate?
The IUPAC name of 2,2-difluoroethyl (1Z)-4-[(N-(1-ethylpiperidin-4-yl)sulfinylanilino)methyl]-N-methylidenebenzenecarbohydrazonate (CID 145238778) is 2,2-difluoroethyl (1Z)-4-[(N-(1-ethylpiperidin-4-yl)sulfinylanilino)methyl]-N-methylidenebenzenecarbohydrazonate.
What is the SMILES notation for 2,2-difluoroethyl (1Z)-4-[(N-(1-ethylpiperidin-4-yl)sulfinylanilino)methyl]-N-methylidenebenzenecarbohydrazonate?
The canonical SMILES for 2,2-difluoroethyl (1Z)-4-[(N-(1-ethylpiperidin-4-yl)sulfinylanilino)methyl]-N-methylidenebenzenecarbohydrazonate is C=N/N=C(\OCC(F)F)c1ccc(CN(c2ccccc2)S(=O)C2CCN(CC)CC2)cc1.
What is the InChIKey of 2,2-difluoroethyl (1Z)-4-[(N-(1-ethylpiperidin-4-yl)sulfinylanilino)methyl]-N-methylidenebenzenecarbohydrazonate?
The InChIKey is RXCKJYSQHYKKAW-COOPMVRXSA-N. The full InChI is InChI=1S/C24H30F2N4O2S/c1-3-29-15-13-22(14-16-29)33(31)30(21-7-5-4-6-8-21)17-19-9-11-20(12-10-19)24(28-27-2)32-18-23(25)26/h4-12,22-23H,2-3,13-18H2,1H3/b28-24-.
What are the key properties of 2,2-difluoroethyl (1Z)-4-[(N-(1-ethylpiperidin-4-yl)sulfinylanilino)methyl]-N-methylidenebenzenecarbohydrazonate?
2,2-difluoroethyl (1Z)-4-[(N-(1-ethylpiperidin-4-yl)sulfinylanilino)methyl]-N-methylidenebenzenecarbohydrazonate has a molecular weight of 476.59 g/mol, XLogP of 4.49, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-difluoroethyl (1Z)-4-[(N-(1-ethylpiperidin-4-yl)sulfinylanilino)methyl]-N-methylidenebenzenecarbohydrazonate is sourced from PubChem (CID 145238778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).