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

C17H24FNO3S — CID 145351120

IUPAC2-[[5-(cyclopropylmethoxy)-2-fluorophenyl]methylsulfonyl]-2-methylpentan-3-imine
SMILES[H]/N=C(\CC)C(C)(C)S(=O)(=O)Cc1cc(OCC2CC2)ccc1F
InChIInChI=1S/C17H24FNO3S/c1-4-16(19)17(2,3)23(20,21)11-13-9-14(7-8-15(13)18)22-10-12-5-6-12/h7-9,12,19H,4-6,10-11H2,1-3H3/b19-16+
InChIKeyKWJJNOWONXGTQN-KNTRCKAVSA-N
MW341.45 g/mol
LogP3.74
Rot. Bonds8

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

2-[[5-(cyclopropylmethoxy)-2-fluorophenyl]methylsulfonyl]-2-methylpentan-3-imine (PubChem CID 145351120) has the molecular formula C17H24FNO3S and a molecular weight of 341.45 g/mol. Its IUPAC name is 2-[[5-(cyclopropylmethoxy)-2-fluorophenyl]methylsulfonyl]-2-methylpentan-3-imine.

Molecular Properties

Compound Name2-[[5-(cyclopropylmethoxy)-2-fluorophenyl]methylsulfonyl]-2-methylpentan-3-imine
PubChem CID145351120
Molecular FormulaC17H24FNO3S
Molecular Weight341.45 g/mol
Exact Mass341.15
IUPAC Name2-[[5-(cyclopropylmethoxy)-2-fluorophenyl]methylsulfonyl]-2-methylpentan-3-imine
SMILES[H]/N=C(\CC)C(C)(C)S(=O)(=O)Cc1cc(OCC2CC2)ccc1F
InChIInChI=1S/C17H24FNO3S/c1-4-16(19)17(2,3)23(20,21)11-13-9-14(7-8-15(13)18)22-10-12-5-6-12/h7-9,12,19H,4-6,10-11H2,1-3H3/b19-16+
InChIKeyKWJJNOWONXGTQN-KNTRCKAVSA-N
XLogP3.74
TPSA67.22 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.45
LogP ≤ 53.74
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-[[5-(cyclopropylmethoxy)-2-fluorophenyl]methylsulfonyl]-2-methylpentan-3-imine?
The IUPAC name of 2-[[5-(cyclopropylmethoxy)-2-fluorophenyl]methylsulfonyl]-2-methylpentan-3-imine (CID 145351120) is 2-[[5-(cyclopropylmethoxy)-2-fluorophenyl]methylsulfonyl]-2-methylpentan-3-imine.
What is the SMILES notation for 2-[[5-(cyclopropylmethoxy)-2-fluorophenyl]methylsulfonyl]-2-methylpentan-3-imine?
The canonical SMILES for 2-[[5-(cyclopropylmethoxy)-2-fluorophenyl]methylsulfonyl]-2-methylpentan-3-imine is [H]/N=C(\CC)C(C)(C)S(=O)(=O)Cc1cc(OCC2CC2)ccc1F.
What is the InChIKey of 2-[[5-(cyclopropylmethoxy)-2-fluorophenyl]methylsulfonyl]-2-methylpentan-3-imine?
The InChIKey is KWJJNOWONXGTQN-KNTRCKAVSA-N. The full InChI is InChI=1S/C17H24FNO3S/c1-4-16(19)17(2,3)23(20,21)11-13-9-14(7-8-15(13)18)22-10-12-5-6-12/h7-9,12,19H,4-6,10-11H2,1-3H3/b19-16+.
What are the key properties of 2-[[5-(cyclopropylmethoxy)-2-fluorophenyl]methylsulfonyl]-2-methylpentan-3-imine?
2-[[5-(cyclopropylmethoxy)-2-fluorophenyl]methylsulfonyl]-2-methylpentan-3-imine has a molecular weight of 341.45 g/mol, XLogP of 3.74, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-(cyclopropylmethoxy)-2-fluorophenyl]methylsulfonyl]-2-methylpentan-3-imine is sourced from PubChem (CID 145351120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).