4-[3-[(3-fluoro-4-isocyanophenoxy)methyl]-3-(hydroxymethyl)azetidin-1-yl]sulfonyl-3-methylbenzonitrile

C20H18FN3O4S — CID 167328182

IUPAC4-[3-[(3-fluoro-4-isocyanophenoxy)methyl]-3-(hydroxymethyl)azetidin-1-yl]sulfonyl-3-methylbenzonitrile
SMILES[C-]#[N+]c1ccc(OCC2(CO)CN(S(=O)(=O)c3ccc(C#N)cc3C)C2)cc1F
InChIInChI=1S/C20H18FN3O4S/c1-14-7-15(9-22)3-6-19(14)29(26,27)24-10-20(11-24,12-25)13-28-16-4-5-18(23-2)17(21)8-16/h3-8,25H,10-13H2,1H3
InChIKeyVWLMVJXNIZZNAV-UHFFFAOYSA-N
MW415.45 g/mol
LogP2.62
Rot. Bonds6

About 4-[3-[(3-fluoro-4-isocyanophenoxy)methyl]-3-(hydroxymethyl)azetidin-1-yl]sulfonyl-3-methylbenzonitrile

4-[3-[(3-fluoro-4-isocyanophenoxy)methyl]-3-(hydroxymethyl)azetidin-1-yl]sulfonyl-3-methylbenzonitrile (PubChem CID 167328182) has the molecular formula C20H18FN3O4S and a molecular weight of 415.45 g/mol. Its IUPAC name is 4-[3-[(3-fluoro-4-isocyanophenoxy)methyl]-3-(hydroxymethyl)azetidin-1-yl]sulfonyl-3-methylbenzonitrile.

Molecular Properties

Compound Name4-[3-[(3-fluoro-4-isocyanophenoxy)methyl]-3-(hydroxymethyl)azetidin-1-yl]sulfonyl-3-methylbenzonitrile
PubChem CID167328182
Molecular FormulaC20H18FN3O4S
Molecular Weight415.45 g/mol
Exact Mass415.10
IUPAC Name4-[3-[(3-fluoro-4-isocyanophenoxy)methyl]-3-(hydroxymethyl)azetidin-1-yl]sulfonyl-3-methylbenzonitrile
SMILES[C-]#[N+]c1ccc(OCC2(CO)CN(S(=O)(=O)c3ccc(C#N)cc3C)C2)cc1F
InChIInChI=1S/C20H18FN3O4S/c1-14-7-15(9-22)3-6-19(14)29(26,27)24-10-20(11-24,12-25)13-28-16-4-5-18(23-2)17(21)8-16/h3-8,25H,10-13H2,1H3
InChIKeyVWLMVJXNIZZNAV-UHFFFAOYSA-N
XLogP2.62
TPSA94.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.45
LogP ≤ 52.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[1-(2,4-dimethylphenyl)sulfonyl-3-[(3-fluoro-4-isocyanophenoxy)methyl]azetidin-3-yl]methanol
CID 167328193
[1-(benzenesulfonyl)-3-[(3-fluoro-4-isocyanophenoxy)methyl]azetidin-3-yl]methanol
CID 167328206
methyl 4-[3-[(4-cyano-3-fluorophenoxy)methyl]-3-(hydroxymethyl)azetidin-1-yl]sulfonyl-3-methylbenzoate
CID 156743305
methyl 3-chloro-4-[3-[(3-fluoro-4-isocyanophenoxy)methyl]-3-(hydroxymethyl)azetidin-1-yl]sulfonylbenzoate
CID 167328186
4-(3,3-diethylpyrrolidin-1-yl)sulfonyl-3-methylbenzonitrile
CID 103748832
2-amino-N-[1-(2,4-dichlorophenyl)sulfonyl-3-[(3-fluoro-4-isocyanophenoxy)methyl]azetidin-3-yl]ethanesulfonamide
CID 167328219
2-[(3R)-3-[(4-chlorophenoxy)methyl]-1-(4-fluoro-2-methylphenyl)sulfonylpiperidin-3-yl]acetamide
CID 125022910
4-(3,3-dimethylpyrrolidin-1-yl)sulfonyl-3-methylbenzonitrile
CID 103698242
2-fluoro-4-[(4R)-4-hydroxy-4-(hydroxymethyl)-1-[2-methyl-4-(trifluoromethyl)phenyl]sulfonylpyrrolidin-3-yl]oxybenzonitrile
CID 134378319
3-chloro-4-[3-[(dimethylamino)methyl]-3-(hydroxymethyl)piperidin-1-yl]sulfonylbenzonitrile
CID 131916912
2-[1-(4-fluoro-2-methylphenyl)sulfonyl-3-(phenoxymethyl)piperidin-3-yl]-1-piperidin-1-ylethanone
CID 110081474
2-[1-(4-cyano-2-methylphenyl)sulfonylazetidin-3-yl]propanoic acid
CID 106996528

Frequently Asked Questions

What is the IUPAC name of 4-[3-[(3-fluoro-4-isocyanophenoxy)methyl]-3-(hydroxymethyl)azetidin-1-yl]sulfonyl-3-methylbenzonitrile?
The IUPAC name of 4-[3-[(3-fluoro-4-isocyanophenoxy)methyl]-3-(hydroxymethyl)azetidin-1-yl]sulfonyl-3-methylbenzonitrile (CID 167328182) is 4-[3-[(3-fluoro-4-isocyanophenoxy)methyl]-3-(hydroxymethyl)azetidin-1-yl]sulfonyl-3-methylbenzonitrile.
What is the SMILES notation for 4-[3-[(3-fluoro-4-isocyanophenoxy)methyl]-3-(hydroxymethyl)azetidin-1-yl]sulfonyl-3-methylbenzonitrile?
The canonical SMILES for 4-[3-[(3-fluoro-4-isocyanophenoxy)methyl]-3-(hydroxymethyl)azetidin-1-yl]sulfonyl-3-methylbenzonitrile is [C-]#[N+]c1ccc(OCC2(CO)CN(S(=O)(=O)c3ccc(C#N)cc3C)C2)cc1F.
What is the InChIKey of 4-[3-[(3-fluoro-4-isocyanophenoxy)methyl]-3-(hydroxymethyl)azetidin-1-yl]sulfonyl-3-methylbenzonitrile?
The InChIKey is VWLMVJXNIZZNAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18FN3O4S/c1-14-7-15(9-22)3-6-19(14)29(26,27)24-10-20(11-24,12-25)13-28-16-4-5-18(23-2)17(21)8-16/h3-8,25H,10-13H2,1H3.
What are the key properties of 4-[3-[(3-fluoro-4-isocyanophenoxy)methyl]-3-(hydroxymethyl)azetidin-1-yl]sulfonyl-3-methylbenzonitrile?
4-[3-[(3-fluoro-4-isocyanophenoxy)methyl]-3-(hydroxymethyl)azetidin-1-yl]sulfonyl-3-methylbenzonitrile has a molecular weight of 415.45 g/mol, XLogP of 2.62, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[(3-fluoro-4-isocyanophenoxy)methyl]-3-(hydroxymethyl)azetidin-1-yl]sulfonyl-3-methylbenzonitrile is sourced from PubChem (CID 167328182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).