[1-(2,4-dimethylphenyl)sulfonyl-3-[(3-fluoro-4-isocyanophenoxy)methyl]azetidin-3-yl]methanol

C20H21FN2O4S — CID 167328193

IUPAC[1-(2,4-dimethylphenyl)sulfonyl-3-[(3-fluoro-4-isocyanophenoxy)methyl]azetidin-3-yl]methanol
SMILES[C-]#[N+]c1ccc(OCC2(CO)CN(S(=O)(=O)c3ccc(C)cc3C)C2)cc1F
InChIInChI=1S/C20H21FN2O4S/c1-14-4-7-19(15(2)8-14)28(25,26)23-10-20(11-23,12-24)13-27-16-5-6-18(22-3)17(21)9-16/h4-9,24H,10-13H2,1-2H3
InChIKeyNLMZZJFRMOHMJK-UHFFFAOYSA-N
MW404.46 g/mol
LogP3.06
Rot. Bonds6

About [1-(2,4-dimethylphenyl)sulfonyl-3-[(3-fluoro-4-isocyanophenoxy)methyl]azetidin-3-yl]methanol

[1-(2,4-dimethylphenyl)sulfonyl-3-[(3-fluoro-4-isocyanophenoxy)methyl]azetidin-3-yl]methanol (PubChem CID 167328193) has the molecular formula C20H21FN2O4S and a molecular weight of 404.46 g/mol. Its IUPAC name is [1-(2,4-dimethylphenyl)sulfonyl-3-[(3-fluoro-4-isocyanophenoxy)methyl]azetidin-3-yl]methanol.

Molecular Properties

Compound Name[1-(2,4-dimethylphenyl)sulfonyl-3-[(3-fluoro-4-isocyanophenoxy)methyl]azetidin-3-yl]methanol
PubChem CID167328193
Molecular FormulaC20H21FN2O4S
Molecular Weight404.46 g/mol
Exact Mass404.12
IUPAC Name[1-(2,4-dimethylphenyl)sulfonyl-3-[(3-fluoro-4-isocyanophenoxy)methyl]azetidin-3-yl]methanol
SMILES[C-]#[N+]c1ccc(OCC2(CO)CN(S(=O)(=O)c3ccc(C)cc3C)C2)cc1F
InChIInChI=1S/C20H21FN2O4S/c1-14-4-7-19(15(2)8-14)28(25,26)23-10-20(11-23,12-24)13-27-16-5-6-18(22-3)17(21)9-16/h4-9,24H,10-13H2,1-2H3
InChIKeyNLMZZJFRMOHMJK-UHFFFAOYSA-N
XLogP3.06
TPSA71.20 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.46
LogP ≤ 53.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-[3-[(3-fluoro-4-isocyanophenoxy)methyl]-3-(hydroxymethyl)azetidin-1-yl]sulfonyl-3-methylbenzonitrile
CID 167328182
methyl 3-chloro-4-[3-[(3-fluoro-4-isocyanophenoxy)methyl]-3-(hydroxymethyl)azetidin-1-yl]sulfonylbenzoate
CID 167328186
methyl 4-[3-[(4-cyano-3-fluorophenoxy)methyl]-3-(hydroxymethyl)azetidin-1-yl]sulfonyl-3-methylbenzoate
CID 156743305
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
(3R,4S)-4-(4-fluoro-3-methylphenoxy)-3-(hydroxymethyl)-1-[2-isocyano-4-(trifluoromethyl)phenyl]sulfonylpyrrolidin-3-ol
CID 147784168
2-[1-(4-fluoro-2-methylphenyl)sulfonyl-3-(phenoxymethyl)piperidin-3-yl]-1-piperidin-1-ylethanone
CID 110081474
2-[(3S)-3-[(4-chloro-3-methylphenoxy)methyl]-1-(4-fluoro-2-methylphenyl)sulfonylpiperidin-3-yl]-1-piperidin-1-ylethanone
CID 124950284
1-(2,4-dimethylphenyl)sulfonyl-4-ethylsulfonyl-1,4-diazepane
CID 110799630
(3R,4S)-4-(3-fluoro-4-isocyanophenyl)sulfonyl-1-[2-fluoro-4-(trifluoromethyl)phenyl]sulfonyl-3-(hydroxymethyl)pyrrolidin-3-ol
CID 160754911
4-(2,4-dimethylphenyl)sulfonyl-1,4-diazepane-1-sulfonamide
CID 56806267
[3-(bromomethyl)-1-(2-methylphenyl)sulfonylazetidin-3-yl]methanol
CID 175498696

Frequently Asked Questions

What is the IUPAC name of [1-(2,4-dimethylphenyl)sulfonyl-3-[(3-fluoro-4-isocyanophenoxy)methyl]azetidin-3-yl]methanol?
The IUPAC name of [1-(2,4-dimethylphenyl)sulfonyl-3-[(3-fluoro-4-isocyanophenoxy)methyl]azetidin-3-yl]methanol (CID 167328193) is [1-(2,4-dimethylphenyl)sulfonyl-3-[(3-fluoro-4-isocyanophenoxy)methyl]azetidin-3-yl]methanol.
What is the SMILES notation for [1-(2,4-dimethylphenyl)sulfonyl-3-[(3-fluoro-4-isocyanophenoxy)methyl]azetidin-3-yl]methanol?
The canonical SMILES for [1-(2,4-dimethylphenyl)sulfonyl-3-[(3-fluoro-4-isocyanophenoxy)methyl]azetidin-3-yl]methanol is [C-]#[N+]c1ccc(OCC2(CO)CN(S(=O)(=O)c3ccc(C)cc3C)C2)cc1F.
What is the InChIKey of [1-(2,4-dimethylphenyl)sulfonyl-3-[(3-fluoro-4-isocyanophenoxy)methyl]azetidin-3-yl]methanol?
The InChIKey is NLMZZJFRMOHMJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21FN2O4S/c1-14-4-7-19(15(2)8-14)28(25,26)23-10-20(11-23,12-24)13-27-16-5-6-18(22-3)17(21)9-16/h4-9,24H,10-13H2,1-2H3.
What are the key properties of [1-(2,4-dimethylphenyl)sulfonyl-3-[(3-fluoro-4-isocyanophenoxy)methyl]azetidin-3-yl]methanol?
[1-(2,4-dimethylphenyl)sulfonyl-3-[(3-fluoro-4-isocyanophenoxy)methyl]azetidin-3-yl]methanol has a molecular weight of 404.46 g/mol, XLogP of 3.06, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(2,4-dimethylphenyl)sulfonyl-3-[(3-fluoro-4-isocyanophenoxy)methyl]azetidin-3-yl]methanol is sourced from PubChem (CID 167328193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).