2,2-difluoroethyl (1Z)-4-[(N-(4-ethyl-3,5-dimethylpiperazin-1-yl)sulfinylanilino)methyl]-N-methylidenebenzenecarbohydrazonate

C25H33F2N5O2S — CID 145239690

IUPAC2,2-difluoroethyl (1Z)-4-[(N-(4-ethyl-3,5-dimethylpiperazin-1-yl)sulfinylanilino)methyl]-N-methylidenebenzenecarbohydrazonate
SMILESC=N/N=C(\OCC(F)F)c1ccc(CN(c2ccccc2)S(=O)N2CC(C)N(CC)C(C)C2)cc1
InChIInChI=1S/C25H33F2N5O2S/c1-5-31-19(2)15-30(16-20(31)3)35(33)32(23-9-7-6-8-10-23)17-21-11-13-22(14-12-21)25(29-28-4)34-18-24(26)27/h6-14,19-20,24H,4-5,15-18H2,1-3H3/b29-25-
InChIKeyDOLQDSZJVLGTNV-GNVQSUKOSA-N
MW505.64 g/mol
LogP4.33
Rot. Bonds10

About 2,2-difluoroethyl (1Z)-4-[(N-(4-ethyl-3,5-dimethylpiperazin-1-yl)sulfinylanilino)methyl]-N-methylidenebenzenecarbohydrazonate

2,2-difluoroethyl (1Z)-4-[(N-(4-ethyl-3,5-dimethylpiperazin-1-yl)sulfinylanilino)methyl]-N-methylidenebenzenecarbohydrazonate (PubChem CID 145239690) has the molecular formula C25H33F2N5O2S and a molecular weight of 505.64 g/mol. Its IUPAC name is 2,2-difluoroethyl (1Z)-4-[(N-(4-ethyl-3,5-dimethylpiperazin-1-yl)sulfinylanilino)methyl]-N-methylidenebenzenecarbohydrazonate.

Molecular Properties

Compound Name2,2-difluoroethyl (1Z)-4-[(N-(4-ethyl-3,5-dimethylpiperazin-1-yl)sulfinylanilino)methyl]-N-methylidenebenzenecarbohydrazonate
PubChem CID145239690
Molecular FormulaC25H33F2N5O2S
Molecular Weight505.64 g/mol
Exact Mass505.23
IUPAC Name2,2-difluoroethyl (1Z)-4-[(N-(4-ethyl-3,5-dimethylpiperazin-1-yl)sulfinylanilino)methyl]-N-methylidenebenzenecarbohydrazonate
SMILESC=N/N=C(\OCC(F)F)c1ccc(CN(c2ccccc2)S(=O)N2CC(C)N(CC)C(C)C2)cc1
InChIInChI=1S/C25H33F2N5O2S/c1-5-31-19(2)15-30(16-20(31)3)35(33)32(23-9-7-6-8-10-23)17-21-11-13-22(14-12-21)25(29-28-4)34-18-24(26)27/h6-14,19-20,24H,4-5,15-18H2,1-3H3/b29-25-
InChIKeyDOLQDSZJVLGTNV-GNVQSUKOSA-N
XLogP4.33
TPSA60.74 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500505.64
LogP ≤ 54.33
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-(4-ethyl-3,5-dimethylpiperazin-1-yl)sulfinylanilino)methyl]-N-methylidenebenzenecarbohydrazonate?
The IUPAC name of 2,2-difluoroethyl (1Z)-4-[(N-(4-ethyl-3,5-dimethylpiperazin-1-yl)sulfinylanilino)methyl]-N-methylidenebenzenecarbohydrazonate (CID 145239690) is 2,2-difluoroethyl (1Z)-4-[(N-(4-ethyl-3,5-dimethylpiperazin-1-yl)sulfinylanilino)methyl]-N-methylidenebenzenecarbohydrazonate.
What is the SMILES notation for 2,2-difluoroethyl (1Z)-4-[(N-(4-ethyl-3,5-dimethylpiperazin-1-yl)sulfinylanilino)methyl]-N-methylidenebenzenecarbohydrazonate?
The canonical SMILES for 2,2-difluoroethyl (1Z)-4-[(N-(4-ethyl-3,5-dimethylpiperazin-1-yl)sulfinylanilino)methyl]-N-methylidenebenzenecarbohydrazonate is C=N/N=C(\OCC(F)F)c1ccc(CN(c2ccccc2)S(=O)N2CC(C)N(CC)C(C)C2)cc1.
What is the InChIKey of 2,2-difluoroethyl (1Z)-4-[(N-(4-ethyl-3,5-dimethylpiperazin-1-yl)sulfinylanilino)methyl]-N-methylidenebenzenecarbohydrazonate?
The InChIKey is DOLQDSZJVLGTNV-GNVQSUKOSA-N. The full InChI is InChI=1S/C25H33F2N5O2S/c1-5-31-19(2)15-30(16-20(31)3)35(33)32(23-9-7-6-8-10-23)17-21-11-13-22(14-12-21)25(29-28-4)34-18-24(26)27/h6-14,19-20,24H,4-5,15-18H2,1-3H3/b29-25-.
What are the key properties of 2,2-difluoroethyl (1Z)-4-[(N-(4-ethyl-3,5-dimethylpiperazin-1-yl)sulfinylanilino)methyl]-N-methylidenebenzenecarbohydrazonate?
2,2-difluoroethyl (1Z)-4-[(N-(4-ethyl-3,5-dimethylpiperazin-1-yl)sulfinylanilino)methyl]-N-methylidenebenzenecarbohydrazonate has a molecular weight of 505.64 g/mol, XLogP of 4.33, 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-(4-ethyl-3,5-dimethylpiperazin-1-yl)sulfinylanilino)methyl]-N-methylidenebenzenecarbohydrazonate is sourced from PubChem (CID 145239690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).