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

C23H40FNO4S — CID 145351119

IUPAC2-[[5-(cyclopropylmethoxy)-2-fluorophenyl]methylsulfonyl]-2-methylpentan-3-imine;ethane;2-methoxypropane
SMILESCC.COC(C)C.[H]/N=C(\CC)C(C)(C)S(=O)(=O)Cc1cc(OCC2CC2)ccc1F
InChIInChI=1S/C17H24FNO3S.C4H10O.C2H6/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;1-4(2)5-3;1-2/h7-9,12,19H,4-6,10-11H2,1-3H3;4H,1-3H3;1-2H3/b19-16+;;
InChIKeyHNMISRLUASTRNO-JWZFBPJHSA-N
MW445.64 g/mol
LogP5.81
Rot. Bonds9

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

2-[[5-(cyclopropylmethoxy)-2-fluorophenyl]methylsulfonyl]-2-methylpentan-3-imine;ethane;2-methoxypropane (PubChem CID 145351119) has the molecular formula C23H40FNO4S and a molecular weight of 445.64 g/mol. Its IUPAC name is 2-[[5-(cyclopropylmethoxy)-2-fluorophenyl]methylsulfonyl]-2-methylpentan-3-imine;ethane;2-methoxypropane.

Molecular Properties

Compound Name2-[[5-(cyclopropylmethoxy)-2-fluorophenyl]methylsulfonyl]-2-methylpentan-3-imine;ethane;2-methoxypropane
PubChem CID145351119
Molecular FormulaC23H40FNO4S
Molecular Weight445.64 g/mol
Exact Mass445.27
IUPAC Name2-[[5-(cyclopropylmethoxy)-2-fluorophenyl]methylsulfonyl]-2-methylpentan-3-imine;ethane;2-methoxypropane
SMILESCC.COC(C)C.[H]/N=C(\CC)C(C)(C)S(=O)(=O)Cc1cc(OCC2CC2)ccc1F
InChIInChI=1S/C17H24FNO3S.C4H10O.C2H6/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;1-4(2)5-3;1-2/h7-9,12,19H,4-6,10-11H2,1-3H3;4H,1-3H3;1-2H3/b19-16+;;
InChIKeyHNMISRLUASTRNO-JWZFBPJHSA-N
XLogP5.81
TPSA76.45 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500445.64
LogP ≤ 55.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-[[5-(cyclopropylmethoxy)-2-fluorophenyl]methylsulfonyl]-2-methylpentan-3-imine;ethane;methoxyethane
CID 145351132
2-[[5-(cyclopropylmethoxy)-2-(fluoromethyl)phenyl]methylsulfonyl]-2-methylpentan-3-imine
CID 145351112
butan-2-imine;4-(cyclopropylmethoxy)-1-fluoro-2-(propoxymethyl)benzene;ethane;methoxyethane
CID 145351203
butan-2-imine;4-(cyclopropylmethoxy)-1-fluoro-2-(propoxymethyl)benzene;ethane;methoxyethane;methoxymethane
CID 145351179
N-[4-fluoro-3-[(3-imino-2-methylhexan-2-yl)sulfonylmethyl]phenyl]-5-methoxypyridine-2-carboxamide
CID 144651879
(E,2E)-4-[4-fluoro-3-[(3-imino-2-methylpentan-2-yl)sulfonylmethyl]phenoxy]-2-prop-2-enylidenehept-3-enenitrile
CID 166655477
4-(cyclopropylmethoxy)-1-fluoro-2-propylbenzene;propane
CID 142580919
5-fluoro-N-[4-fluoro-3-[(3-imino-2-methylhexan-2-yl)sulfonylmethyl]phenyl]pyridine-2-carboxamide
CID 144651865
ethyl 2-[5-[[(1S)-1-[5-(cyclopropylmethoxy)-2-fluorophenyl]ethyl]sulfamoyl]pentylamino]acetate
CID 135198103
(1S)-1-[5-(cyclopropylmethoxy)-2-fluorophenyl]ethanamine;molecular hydrogen
CID 142361370
[4-[(3,4-difluorophenoxy)methyl]cyclohexyl]methanol
CID 139623977
1-[4-(cyclopropylmethoxy)-2-fluorophenyl]ethanamine
CID 107715743

Frequently Asked Questions

What is the IUPAC name of 2-[[5-(cyclopropylmethoxy)-2-fluorophenyl]methylsulfonyl]-2-methylpentan-3-imine;ethane;2-methoxypropane?
The IUPAC name of 2-[[5-(cyclopropylmethoxy)-2-fluorophenyl]methylsulfonyl]-2-methylpentan-3-imine;ethane;2-methoxypropane (CID 145351119) is 2-[[5-(cyclopropylmethoxy)-2-fluorophenyl]methylsulfonyl]-2-methylpentan-3-imine;ethane;2-methoxypropane.
What is the SMILES notation for 2-[[5-(cyclopropylmethoxy)-2-fluorophenyl]methylsulfonyl]-2-methylpentan-3-imine;ethane;2-methoxypropane?
The canonical SMILES for 2-[[5-(cyclopropylmethoxy)-2-fluorophenyl]methylsulfonyl]-2-methylpentan-3-imine;ethane;2-methoxypropane is CC.COC(C)C.[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;ethane;2-methoxypropane?
The InChIKey is HNMISRLUASTRNO-JWZFBPJHSA-N. The full InChI is InChI=1S/C17H24FNO3S.C4H10O.C2H6/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;1-4(2)5-3;1-2/h7-9,12,19H,4-6,10-11H2,1-3H3;4H,1-3H3;1-2H3/b19-16+;;.
What are the key properties of 2-[[5-(cyclopropylmethoxy)-2-fluorophenyl]methylsulfonyl]-2-methylpentan-3-imine;ethane;2-methoxypropane?
2-[[5-(cyclopropylmethoxy)-2-fluorophenyl]methylsulfonyl]-2-methylpentan-3-imine;ethane;2-methoxypropane has a molecular weight of 445.64 g/mol, XLogP of 5.81, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-(cyclopropylmethoxy)-2-fluorophenyl]methylsulfonyl]-2-methylpentan-3-imine;ethane;2-methoxypropane is sourced from PubChem (CID 145351119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).