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

C26H50FNO4S — CID 145351132

IUPAC2-[[5-(cyclopropylmethoxy)-2-fluorophenyl]methylsulfonyl]-2-methylpentan-3-imine;ethane;methoxyethane
SMILESCC.CC.CC.CCOC.[H]/N=C(\CC)C(C)(C)S(=O)(=O)Cc1cc(OCC2CC2)ccc1F
InChIInChI=1S/C17H24FNO3S.C3H8O.3C2H6/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;1-3-4-2;3*1-2/h7-9,12,19H,4-6,10-11H2,1-3H3;3H2,1-2H3;3*1-2H3/b19-16+;;;;
InChIKeyQDTQYVBVMKIGCA-MSUVMFMYSA-N
MW491.75 g/mol
LogP7.47
Rot. Bonds9

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

2-[[5-(cyclopropylmethoxy)-2-fluorophenyl]methylsulfonyl]-2-methylpentan-3-imine;ethane;methoxyethane (PubChem CID 145351132) has the molecular formula C26H50FNO4S and a molecular weight of 491.75 g/mol. Its IUPAC name is 2-[[5-(cyclopropylmethoxy)-2-fluorophenyl]methylsulfonyl]-2-methylpentan-3-imine;ethane;methoxyethane.

Molecular Properties

Compound Name2-[[5-(cyclopropylmethoxy)-2-fluorophenyl]methylsulfonyl]-2-methylpentan-3-imine;ethane;methoxyethane
PubChem CID145351132
Molecular FormulaC26H50FNO4S
Molecular Weight491.75 g/mol
Exact Mass491.34
IUPAC Name2-[[5-(cyclopropylmethoxy)-2-fluorophenyl]methylsulfonyl]-2-methylpentan-3-imine;ethane;methoxyethane
SMILESCC.CC.CC.CCOC.[H]/N=C(\CC)C(C)(C)S(=O)(=O)Cc1cc(OCC2CC2)ccc1F
InChIInChI=1S/C17H24FNO3S.C3H8O.3C2H6/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;1-3-4-2;3*1-2/h7-9,12,19H,4-6,10-11H2,1-3H3;3H2,1-2H3;3*1-2H3/b19-16+;;;;
InChIKeyQDTQYVBVMKIGCA-MSUVMFMYSA-N
XLogP7.47
TPSA76.45 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500491.75
LogP ≤ 57.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 2-[[5-(cyclopropylmethoxy)-2-fluorophenyl]methylsulfonyl]-2-methylpentan-3-imine;ethane;methoxyethane with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[[5-(cyclopropylmethoxy)-2-fluorophenyl]methylsulfonyl]-2-methylpentan-3-imine;ethane;2-methoxypropane
CID 145351119
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
(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
N-[4-fluoro-3-[(3-imino-2-methylhexan-2-yl)sulfonylmethyl]phenyl]-5-methoxypyridine-2-carboxamide
CID 144651879
5-fluoro-N-[4-fluoro-3-[(3-imino-2-methylhexan-2-yl)sulfonylmethyl]phenyl]pyridine-2-carboxamide
CID 144651865
[4-[(3,4-difluorophenoxy)methyl]cyclohexyl]methanol
CID 139623977
2-chloro-4-(cyclopropylmethoxy)-1-fluorobenzene
CID 130693986
ethyl 2-[5-[[(1S)-1-[5-(cyclopropylmethoxy)-2-fluorophenyl]ethyl]sulfamoyl]pentylamino]acetate
CID 135198103
[4-(cyclopentylmethoxy)-2-fluorophenyl]boronic acid
CID 65203320

Frequently Asked Questions

What is the IUPAC name of 2-[[5-(cyclopropylmethoxy)-2-fluorophenyl]methylsulfonyl]-2-methylpentan-3-imine;ethane;methoxyethane?
The IUPAC name of 2-[[5-(cyclopropylmethoxy)-2-fluorophenyl]methylsulfonyl]-2-methylpentan-3-imine;ethane;methoxyethane (CID 145351132) is 2-[[5-(cyclopropylmethoxy)-2-fluorophenyl]methylsulfonyl]-2-methylpentan-3-imine;ethane;methoxyethane.
What is the SMILES notation for 2-[[5-(cyclopropylmethoxy)-2-fluorophenyl]methylsulfonyl]-2-methylpentan-3-imine;ethane;methoxyethane?
The canonical SMILES for 2-[[5-(cyclopropylmethoxy)-2-fluorophenyl]methylsulfonyl]-2-methylpentan-3-imine;ethane;methoxyethane is CC.CC.CC.CCOC.[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;methoxyethane?
The InChIKey is QDTQYVBVMKIGCA-MSUVMFMYSA-N. The full InChI is InChI=1S/C17H24FNO3S.C3H8O.3C2H6/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;1-3-4-2;3*1-2/h7-9,12,19H,4-6,10-11H2,1-3H3;3H2,1-2H3;3*1-2H3/b19-16+;;;;.
What are the key properties of 2-[[5-(cyclopropylmethoxy)-2-fluorophenyl]methylsulfonyl]-2-methylpentan-3-imine;ethane;methoxyethane?
2-[[5-(cyclopropylmethoxy)-2-fluorophenyl]methylsulfonyl]-2-methylpentan-3-imine;ethane;methoxyethane has a molecular weight of 491.75 g/mol, XLogP of 7.47, 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;methoxyethane is sourced from PubChem (CID 145351132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).