2-[2-[5-(cyclopropylmethoxy)-2-fluorophenyl]propylsulfonyl]-2-methylpentan-3-imine

C19H28FNO3S — CID 145351142

IUPAC2-[2-[5-(cyclopropylmethoxy)-2-fluorophenyl]propylsulfonyl]-2-methylpentan-3-imine
SMILES[H]/N=C(\CC)C(C)(C)S(=O)(=O)CC(C)c1cc(OCC2CC2)ccc1F
InChIInChI=1S/C19H28FNO3S/c1-5-18(21)19(3,4)25(22,23)12-13(2)16-10-15(8-9-17(16)20)24-11-14-6-7-14/h8-10,13-14,21H,5-7,11-12H2,1-4H3/b21-18+
InChIKeyXOTHFAFZWLQMCU-DYTRJAOYSA-N
MW369.50 g/mol
LogP4.34
Rot. Bonds9

About 2-[2-[5-(cyclopropylmethoxy)-2-fluorophenyl]propylsulfonyl]-2-methylpentan-3-imine

2-[2-[5-(cyclopropylmethoxy)-2-fluorophenyl]propylsulfonyl]-2-methylpentan-3-imine (PubChem CID 145351142) has the molecular formula C19H28FNO3S and a molecular weight of 369.50 g/mol. Its IUPAC name is 2-[2-[5-(cyclopropylmethoxy)-2-fluorophenyl]propylsulfonyl]-2-methylpentan-3-imine.

Molecular Properties

Compound Name2-[2-[5-(cyclopropylmethoxy)-2-fluorophenyl]propylsulfonyl]-2-methylpentan-3-imine
PubChem CID145351142
Molecular FormulaC19H28FNO3S
Molecular Weight369.50 g/mol
Exact Mass369.18
IUPAC Name2-[2-[5-(cyclopropylmethoxy)-2-fluorophenyl]propylsulfonyl]-2-methylpentan-3-imine
SMILES[H]/N=C(\CC)C(C)(C)S(=O)(=O)CC(C)c1cc(OCC2CC2)ccc1F
InChIInChI=1S/C19H28FNO3S/c1-5-18(21)19(3,4)25(22,23)12-13(2)16-10-15(8-9-17(16)20)24-11-14-6-7-14/h8-10,13-14,21H,5-7,11-12H2,1-4H3/b21-18+
InChIKeyXOTHFAFZWLQMCU-DYTRJAOYSA-N
XLogP4.34
TPSA67.22 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.50
LogP ≤ 54.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[5-(cyclopropylmethoxy)-2-fluorophenyl]propylsulfonyl]-2-methylpentan-3-imine?
The IUPAC name of 2-[2-[5-(cyclopropylmethoxy)-2-fluorophenyl]propylsulfonyl]-2-methylpentan-3-imine (CID 145351142) is 2-[2-[5-(cyclopropylmethoxy)-2-fluorophenyl]propylsulfonyl]-2-methylpentan-3-imine.
What is the SMILES notation for 2-[2-[5-(cyclopropylmethoxy)-2-fluorophenyl]propylsulfonyl]-2-methylpentan-3-imine?
The canonical SMILES for 2-[2-[5-(cyclopropylmethoxy)-2-fluorophenyl]propylsulfonyl]-2-methylpentan-3-imine is [H]/N=C(\CC)C(C)(C)S(=O)(=O)CC(C)c1cc(OCC2CC2)ccc1F.
What is the InChIKey of 2-[2-[5-(cyclopropylmethoxy)-2-fluorophenyl]propylsulfonyl]-2-methylpentan-3-imine?
The InChIKey is XOTHFAFZWLQMCU-DYTRJAOYSA-N. The full InChI is InChI=1S/C19H28FNO3S/c1-5-18(21)19(3,4)25(22,23)12-13(2)16-10-15(8-9-17(16)20)24-11-14-6-7-14/h8-10,13-14,21H,5-7,11-12H2,1-4H3/b21-18+.
What are the key properties of 2-[2-[5-(cyclopropylmethoxy)-2-fluorophenyl]propylsulfonyl]-2-methylpentan-3-imine?
2-[2-[5-(cyclopropylmethoxy)-2-fluorophenyl]propylsulfonyl]-2-methylpentan-3-imine has a molecular weight of 369.50 g/mol, XLogP of 4.34, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[5-(cyclopropylmethoxy)-2-fluorophenyl]propylsulfonyl]-2-methylpentan-3-imine is sourced from PubChem (CID 145351142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).