methyl (2R,3R)-1-[4-[(3,5-difluorophenyl)methoxy]phenyl]sulfonyl-3-methylaziridine-2-carboxylate

C18H17F2NO5S — CID 86589674

IUPACmethyl (2R,3R)-1-[4-[(3,5-difluorophenyl)methoxy]phenyl]sulfonyl-3-methylaziridine-2-carboxylate
SMILESCOC(=O)[C@H]1[C@@H](C)N1S(=O)(=O)c1ccc(OCc2cc(F)cc(F)c2)cc1
InChIInChI=1S/C18H17F2NO5S/c1-11-17(18(22)25-2)21(11)27(23,24)16-5-3-15(4-6-16)26-10-12-7-13(19)9-14(20)8-12/h3-9,11,17H,10H2,1-2H3/t11-,17-,21?/m1/s1
InChIKeyFJPYTAVURDGGEL-CWIOKUOJSA-N
MW397.40 g/mol
LogP2.48
Rot. Bonds6

About methyl (2R,3R)-1-[4-[(3,5-difluorophenyl)methoxy]phenyl]sulfonyl-3-methylaziridine-2-carboxylate

methyl (2R,3R)-1-[4-[(3,5-difluorophenyl)methoxy]phenyl]sulfonyl-3-methylaziridine-2-carboxylate (PubChem CID 86589674) has the molecular formula C18H17F2NO5S and a molecular weight of 397.40 g/mol. Its IUPAC name is methyl (2R,3R)-1-[4-[(3,5-difluorophenyl)methoxy]phenyl]sulfonyl-3-methylaziridine-2-carboxylate.

Molecular Properties

Compound Namemethyl (2R,3R)-1-[4-[(3,5-difluorophenyl)methoxy]phenyl]sulfonyl-3-methylaziridine-2-carboxylate
PubChem CID86589674
Molecular FormulaC18H17F2NO5S
Molecular Weight397.40 g/mol
Exact Mass397.08
IUPAC Namemethyl (2R,3R)-1-[4-[(3,5-difluorophenyl)methoxy]phenyl]sulfonyl-3-methylaziridine-2-carboxylate
SMILESCOC(=O)[C@H]1[C@@H](C)N1S(=O)(=O)c1ccc(OCc2cc(F)cc(F)c2)cc1
InChIInChI=1S/C18H17F2NO5S/c1-11-17(18(22)25-2)21(11)27(23,24)16-5-3-15(4-6-16)26-10-12-7-13(19)9-14(20)8-12/h3-9,11,17H,10H2,1-2H3/t11-,17-,21?/m1/s1
InChIKeyFJPYTAVURDGGEL-CWIOKUOJSA-N
XLogP2.48
TPSA72.68 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.40
LogP ≤ 52.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Analyze methyl (2R,3R)-1-[4-[(3,5-difluorophenyl)methoxy]phenyl]sulfonyl-3-methylaziridine-2-carboxylate 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

methyl (2S,3S)-4-[4-[(3,5-difluorophenyl)methoxy]phenyl]sulfonyl-2-methylthiomorpholine-3-carboxylate
CID 57193232
methyl 3-methyl-1-(4-methylphenyl)sulfonylaziridine-2-carboxylate
CID 10849577
(2S,3S)-4-[4-[(3,5-difluorophenyl)methoxy]phenyl]sulfonyl-N-hydroxy-2-methylthiomorpholine-3-carboxamide
CID 57038179
2-[[4-[(3,5-difluorophenyl)methoxy]phenyl]sulfonylamino]-N-hydroxyacetamide
CID 72714081
4-[4-[(3-fluorophenyl)methoxy]phenyl]sulfonyl-N-hydroxy-2-methyl-1,1-dioxo-1,4-thiazinane-3-carboxamide
CID 87966014
1-[4-[(3,5-difluorophenyl)methoxy]phenyl]propan-2-one
CID 105403559
4-[(3,5-difluorophenyl)methoxy]benzoic acid
CID 112694437
5-[[4-[(3,5-difluorophenyl)methoxy]phenyl]sulfamoyl]-2-methylbenzoic acid
CID 58937182
methyl (2S,3S)-2-[[4-[(3,5-difluorophenyl)methoxy]phenyl]sulfonylamino]-3-(2-hydroxyethylsulfonyl)butanoate
CID 57100853
1-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]-2-(4-phenylmethoxyphenoxy)ethanone
CID 71904291
4-[4-[(4-fluorophenyl)methoxy]phenyl]sulfonyl-N-hydroxy-2-methyl-1-oxo-1,4-thiazinane-3-carboxamide
CID 57157250
methyl 3-[4-[(3-fluorophenyl)methoxy]phenoxy]propanoate
CID 69037597

Frequently Asked Questions

What is the IUPAC name of methyl (2R,3R)-1-[4-[(3,5-difluorophenyl)methoxy]phenyl]sulfonyl-3-methylaziridine-2-carboxylate?
The IUPAC name of methyl (2R,3R)-1-[4-[(3,5-difluorophenyl)methoxy]phenyl]sulfonyl-3-methylaziridine-2-carboxylate (CID 86589674) is methyl (2R,3R)-1-[4-[(3,5-difluorophenyl)methoxy]phenyl]sulfonyl-3-methylaziridine-2-carboxylate.
What is the SMILES notation for methyl (2R,3R)-1-[4-[(3,5-difluorophenyl)methoxy]phenyl]sulfonyl-3-methylaziridine-2-carboxylate?
The canonical SMILES for methyl (2R,3R)-1-[4-[(3,5-difluorophenyl)methoxy]phenyl]sulfonyl-3-methylaziridine-2-carboxylate is COC(=O)[C@H]1[C@@H](C)N1S(=O)(=O)c1ccc(OCc2cc(F)cc(F)c2)cc1.
What is the InChIKey of methyl (2R,3R)-1-[4-[(3,5-difluorophenyl)methoxy]phenyl]sulfonyl-3-methylaziridine-2-carboxylate?
The InChIKey is FJPYTAVURDGGEL-CWIOKUOJSA-N. The full InChI is InChI=1S/C18H17F2NO5S/c1-11-17(18(22)25-2)21(11)27(23,24)16-5-3-15(4-6-16)26-10-12-7-13(19)9-14(20)8-12/h3-9,11,17H,10H2,1-2H3/t11-,17-,21?/m1/s1.
What are the key properties of methyl (2R,3R)-1-[4-[(3,5-difluorophenyl)methoxy]phenyl]sulfonyl-3-methylaziridine-2-carboxylate?
methyl (2R,3R)-1-[4-[(3,5-difluorophenyl)methoxy]phenyl]sulfonyl-3-methylaziridine-2-carboxylate has a molecular weight of 397.40 g/mol, XLogP of 2.48, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R,3R)-1-[4-[(3,5-difluorophenyl)methoxy]phenyl]sulfonyl-3-methylaziridine-2-carboxylate is sourced from PubChem (CID 86589674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).