4-[[1-(4-chlorophenoxy)carbonyl-5,5-difluoropiperidin-3-yl]methylideneamino]butane-1-sulfinic acid

C17H21ClF2N2O4S — CID 171523863

IUPAC4-[[1-(4-chlorophenoxy)carbonyl-5,5-difluoropiperidin-3-yl]methylideneamino]butane-1-sulfinic acid
SMILESO=C(Oc1ccc(Cl)cc1)N1CC(/C=N/CCCCS(=O)O)CC(F)(F)C1
InChIInChI=1S/C17H21ClF2N2O4S/c18-14-3-5-15(6-4-14)26-16(23)22-11-13(9-17(19,20)12-22)10-21-7-1-2-8-27(24)25/h3-6,10,13H,1-2,7-9,11-12H2,(H,24,25)/b21-10+
InChIKeyBJMFKXPLHJPVKJ-UFFVCSGVSA-N
MW422.88 g/mol
LogP3.87
Rot. Bonds7

About 4-[[1-(4-chlorophenoxy)carbonyl-5,5-difluoropiperidin-3-yl]methylideneamino]butane-1-sulfinic acid

4-[[1-(4-chlorophenoxy)carbonyl-5,5-difluoropiperidin-3-yl]methylideneamino]butane-1-sulfinic acid (PubChem CID 171523863) has the molecular formula C17H21ClF2N2O4S and a molecular weight of 422.88 g/mol. Its IUPAC name is 4-[[1-(4-chlorophenoxy)carbonyl-5,5-difluoropiperidin-3-yl]methylideneamino]butane-1-sulfinic acid.

Molecular Properties

Compound Name4-[[1-(4-chlorophenoxy)carbonyl-5,5-difluoropiperidin-3-yl]methylideneamino]butane-1-sulfinic acid
PubChem CID171523863
Molecular FormulaC17H21ClF2N2O4S
Molecular Weight422.88 g/mol
Exact Mass422.09
IUPAC Name4-[[1-(4-chlorophenoxy)carbonyl-5,5-difluoropiperidin-3-yl]methylideneamino]butane-1-sulfinic acid
SMILESO=C(Oc1ccc(Cl)cc1)N1CC(/C=N/CCCCS(=O)O)CC(F)(F)C1
InChIInChI=1S/C17H21ClF2N2O4S/c18-14-3-5-15(6-4-14)26-16(23)22-11-13(9-17(19,20)12-22)10-21-7-1-2-8-27(24)25/h3-6,10,13H,1-2,7-9,11-12H2,(H,24,25)/b21-10+
InChIKeyBJMFKXPLHJPVKJ-UFFVCSGVSA-N
XLogP3.87
TPSA79.20 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.88
LogP ≤ 53.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'sulfinic_acid', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[[1-(4-chlorophenoxy)carbonyl-5,5-difluoropiperidin-3-yl]methylideneamino]butane-1-sulfinic acid?
The IUPAC name of 4-[[1-(4-chlorophenoxy)carbonyl-5,5-difluoropiperidin-3-yl]methylideneamino]butane-1-sulfinic acid (CID 171523863) is 4-[[1-(4-chlorophenoxy)carbonyl-5,5-difluoropiperidin-3-yl]methylideneamino]butane-1-sulfinic acid.
What is the SMILES notation for 4-[[1-(4-chlorophenoxy)carbonyl-5,5-difluoropiperidin-3-yl]methylideneamino]butane-1-sulfinic acid?
The canonical SMILES for 4-[[1-(4-chlorophenoxy)carbonyl-5,5-difluoropiperidin-3-yl]methylideneamino]butane-1-sulfinic acid is O=C(Oc1ccc(Cl)cc1)N1CC(/C=N/CCCCS(=O)O)CC(F)(F)C1.
What is the InChIKey of 4-[[1-(4-chlorophenoxy)carbonyl-5,5-difluoropiperidin-3-yl]methylideneamino]butane-1-sulfinic acid?
The InChIKey is BJMFKXPLHJPVKJ-UFFVCSGVSA-N. The full InChI is InChI=1S/C17H21ClF2N2O4S/c18-14-3-5-15(6-4-14)26-16(23)22-11-13(9-17(19,20)12-22)10-21-7-1-2-8-27(24)25/h3-6,10,13H,1-2,7-9,11-12H2,(H,24,25)/b21-10+.
What are the key properties of 4-[[1-(4-chlorophenoxy)carbonyl-5,5-difluoropiperidin-3-yl]methylideneamino]butane-1-sulfinic acid?
4-[[1-(4-chlorophenoxy)carbonyl-5,5-difluoropiperidin-3-yl]methylideneamino]butane-1-sulfinic acid has a molecular weight of 422.88 g/mol, XLogP of 3.87, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[1-(4-chlorophenoxy)carbonyl-5,5-difluoropiperidin-3-yl]methylideneamino]butane-1-sulfinic acid is sourced from PubChem (CID 171523863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).