2,2-difluoroethyl (1Z)-N-methylidene-4-[(N-(4-propan-2-ylpiperazin-1-yl)sulfinylanilino)methyl]benzenecarbohydrazonate

C24H31F2N5O2S — CID 145239866

IUPAC2,2-difluoroethyl (1Z)-N-methylidene-4-[(N-(4-propan-2-ylpiperazin-1-yl)sulfinylanilino)methyl]benzenecarbohydrazonate
SMILESC=N/N=C(\OCC(F)F)c1ccc(CN(c2ccccc2)S(=O)N2CCN(C(C)C)CC2)cc1
InChIInChI=1S/C24H31F2N5O2S/c1-19(2)29-13-15-30(16-14-29)34(32)31(22-7-5-4-6-8-22)17-20-9-11-21(12-10-20)24(28-27-3)33-18-23(25)26/h4-12,19,23H,3,13-18H2,1-2H3/b28-24-
InChIKeyLKZHCWRUYMDMMY-COOPMVRXSA-N
MW491.61 g/mol
LogP3.94
Rot. Bonds10

About 2,2-difluoroethyl (1Z)-N-methylidene-4-[(N-(4-propan-2-ylpiperazin-1-yl)sulfinylanilino)methyl]benzenecarbohydrazonate

2,2-difluoroethyl (1Z)-N-methylidene-4-[(N-(4-propan-2-ylpiperazin-1-yl)sulfinylanilino)methyl]benzenecarbohydrazonate (PubChem CID 145239866) has the molecular formula C24H31F2N5O2S and a molecular weight of 491.61 g/mol. Its IUPAC name is 2,2-difluoroethyl (1Z)-N-methylidene-4-[(N-(4-propan-2-ylpiperazin-1-yl)sulfinylanilino)methyl]benzenecarbohydrazonate.

Molecular Properties

Compound Name2,2-difluoroethyl (1Z)-N-methylidene-4-[(N-(4-propan-2-ylpiperazin-1-yl)sulfinylanilino)methyl]benzenecarbohydrazonate
PubChem CID145239866
Molecular FormulaC24H31F2N5O2S
Molecular Weight491.61 g/mol
Exact Mass491.22
IUPAC Name2,2-difluoroethyl (1Z)-N-methylidene-4-[(N-(4-propan-2-ylpiperazin-1-yl)sulfinylanilino)methyl]benzenecarbohydrazonate
SMILESC=N/N=C(\OCC(F)F)c1ccc(CN(c2ccccc2)S(=O)N2CCN(C(C)C)CC2)cc1
InChIInChI=1S/C24H31F2N5O2S/c1-19(2)29-13-15-30(16-14-29)34(32)31(22-7-5-4-6-8-22)17-20-9-11-21(12-10-20)24(28-27-3)33-18-23(25)26/h4-12,19,23H,3,13-18H2,1-2H3/b28-24-
InChIKeyLKZHCWRUYMDMMY-COOPMVRXSA-N
XLogP3.94
TPSA60.74 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.61
LogP ≤ 53.94
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)-N-methylidene-4-[(N-(4-propan-2-ylpiperazin-1-yl)sulfinylanilino)methyl]benzenecarbohydrazonate?
The IUPAC name of 2,2-difluoroethyl (1Z)-N-methylidene-4-[(N-(4-propan-2-ylpiperazin-1-yl)sulfinylanilino)methyl]benzenecarbohydrazonate (CID 145239866) is 2,2-difluoroethyl (1Z)-N-methylidene-4-[(N-(4-propan-2-ylpiperazin-1-yl)sulfinylanilino)methyl]benzenecarbohydrazonate.
What is the SMILES notation for 2,2-difluoroethyl (1Z)-N-methylidene-4-[(N-(4-propan-2-ylpiperazin-1-yl)sulfinylanilino)methyl]benzenecarbohydrazonate?
The canonical SMILES for 2,2-difluoroethyl (1Z)-N-methylidene-4-[(N-(4-propan-2-ylpiperazin-1-yl)sulfinylanilino)methyl]benzenecarbohydrazonate is C=N/N=C(\OCC(F)F)c1ccc(CN(c2ccccc2)S(=O)N2CCN(C(C)C)CC2)cc1.
What is the InChIKey of 2,2-difluoroethyl (1Z)-N-methylidene-4-[(N-(4-propan-2-ylpiperazin-1-yl)sulfinylanilino)methyl]benzenecarbohydrazonate?
The InChIKey is LKZHCWRUYMDMMY-COOPMVRXSA-N. The full InChI is InChI=1S/C24H31F2N5O2S/c1-19(2)29-13-15-30(16-14-29)34(32)31(22-7-5-4-6-8-22)17-20-9-11-21(12-10-20)24(28-27-3)33-18-23(25)26/h4-12,19,23H,3,13-18H2,1-2H3/b28-24-.
What are the key properties of 2,2-difluoroethyl (1Z)-N-methylidene-4-[(N-(4-propan-2-ylpiperazin-1-yl)sulfinylanilino)methyl]benzenecarbohydrazonate?
2,2-difluoroethyl (1Z)-N-methylidene-4-[(N-(4-propan-2-ylpiperazin-1-yl)sulfinylanilino)methyl]benzenecarbohydrazonate has a molecular weight of 491.61 g/mol, XLogP of 3.94, 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)-N-methylidene-4-[(N-(4-propan-2-ylpiperazin-1-yl)sulfinylanilino)methyl]benzenecarbohydrazonate is sourced from PubChem (CID 145239866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).