2-amino-N-[1-(2,4-dichlorophenyl)sulfonyl-3-[(3-fluoro-4-isocyanophenoxy)methyl]azetidin-3-yl]ethanesulfonamide

C19H19Cl2FN4O5S2 — CID 167328219

IUPAC2-amino-N-[1-(2,4-dichlorophenyl)sulfonyl-3-[(3-fluoro-4-isocyanophenoxy)methyl]azetidin-3-yl]ethanesulfonamide
SMILES[C-]#[N+]c1ccc(OCC2(NS(=O)(=O)CCN)CN(S(=O)(=O)c3ccc(Cl)cc3Cl)C2)cc1F
InChIInChI=1S/C19H19Cl2FN4O5S2/c1-24-17-4-3-14(9-16(17)22)31-12-19(25-32(27,28)7-6-23)10-26(11-19)33(29,30)18-5-2-13(20)8-15(18)21/h2-5,8-9,25H,6-7,10-12,23H2
InChIKeyKPIRXLCFXZVIMG-UHFFFAOYSA-N
MW537.42 g/mol
LogP2.38
Rot. Bonds9

About 2-amino-N-[1-(2,4-dichlorophenyl)sulfonyl-3-[(3-fluoro-4-isocyanophenoxy)methyl]azetidin-3-yl]ethanesulfonamide

2-amino-N-[1-(2,4-dichlorophenyl)sulfonyl-3-[(3-fluoro-4-isocyanophenoxy)methyl]azetidin-3-yl]ethanesulfonamide (PubChem CID 167328219) has the molecular formula C19H19Cl2FN4O5S2 and a molecular weight of 537.42 g/mol. Its IUPAC name is 2-amino-N-[1-(2,4-dichlorophenyl)sulfonyl-3-[(3-fluoro-4-isocyanophenoxy)methyl]azetidin-3-yl]ethanesulfonamide.

Molecular Properties

Compound Name2-amino-N-[1-(2,4-dichlorophenyl)sulfonyl-3-[(3-fluoro-4-isocyanophenoxy)methyl]azetidin-3-yl]ethanesulfonamide
PubChem CID167328219
Molecular FormulaC19H19Cl2FN4O5S2
Molecular Weight537.42 g/mol
Exact Mass536.02
IUPAC Name2-amino-N-[1-(2,4-dichlorophenyl)sulfonyl-3-[(3-fluoro-4-isocyanophenoxy)methyl]azetidin-3-yl]ethanesulfonamide
SMILES[C-]#[N+]c1ccc(OCC2(NS(=O)(=O)CCN)CN(S(=O)(=O)c3ccc(Cl)cc3Cl)C2)cc1F
InChIInChI=1S/C19H19Cl2FN4O5S2/c1-24-17-4-3-14(9-16(17)22)31-12-19(25-32(27,28)7-6-23)10-26(11-19)33(29,30)18-5-2-13(20)8-15(18)21/h2-5,8-9,25H,6-7,10-12,23H2
InChIKeyKPIRXLCFXZVIMG-UHFFFAOYSA-N
XLogP2.38
TPSA123.16 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500537.42
LogP ≤ 52.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

methyl 3-chloro-4-[3-[(3-fluoro-4-isocyanophenoxy)methyl]-3-(hydroxymethyl)azetidin-1-yl]sulfonylbenzoate
CID 167328186
[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
1-(2,4-dichlorophenyl)sulfonyl-3-[(4-isocyanophenoxy)methyl]-N-methyl-N-[2-(methylamino)ethyl]azetidine-3-carboxamide
CID 167328207
[3-[(4-cyano-3-fluorophenoxy)methyl]-1-(2,4-dichlorophenyl)sulfonylazetidin-3-yl] methyl hydrogen phosphate
CID 175322511
1-chloro-4-[(3R,4S)-1-(4-chloro-2-isocyanophenyl)sulfonyl-4-(3-fluoro-4-isocyanophenoxy)-3-hydroxypyrrolidin-3-yl]butan-2-one
CID 157477006
2-[4-[(4-chloro-3-methylphenoxy)methyl]-1-(2,4-dichlorophenyl)sulfonylpiperidin-4-yl]acetamide
CID 110080810
2-[3-[(4-chlorophenoxy)methyl]-1-(2,4-dichlorophenyl)sulfonylpiperidin-3-yl]-1-piperidin-1-ylethanone
CID 110080913
2-[(3R)-3-[(4-chlorophenoxy)methyl]-1-(2,4-dichlorophenyl)sulfonylpiperidin-3-yl]-1-(4-methylpiperazin-1-yl)ethanone
CID 124991481
[2-(2,4-dichlorophenyl)sulfonyl-2,6-diazaspiro[3.3]heptan-6-yl] N-benzylcarbamate
CID 121300173
1-(4-chloro-2-fluorophenyl)sulfonylpiperidine
CID 60639529
1-(2,4-dichlorophenyl)sulfonyl-4-(4-fluorophenyl)piperazine
CID 2280565

Frequently Asked Questions

What is the IUPAC name of 2-amino-N-[1-(2,4-dichlorophenyl)sulfonyl-3-[(3-fluoro-4-isocyanophenoxy)methyl]azetidin-3-yl]ethanesulfonamide?
The IUPAC name of 2-amino-N-[1-(2,4-dichlorophenyl)sulfonyl-3-[(3-fluoro-4-isocyanophenoxy)methyl]azetidin-3-yl]ethanesulfonamide (CID 167328219) is 2-amino-N-[1-(2,4-dichlorophenyl)sulfonyl-3-[(3-fluoro-4-isocyanophenoxy)methyl]azetidin-3-yl]ethanesulfonamide.
What is the SMILES notation for 2-amino-N-[1-(2,4-dichlorophenyl)sulfonyl-3-[(3-fluoro-4-isocyanophenoxy)methyl]azetidin-3-yl]ethanesulfonamide?
The canonical SMILES for 2-amino-N-[1-(2,4-dichlorophenyl)sulfonyl-3-[(3-fluoro-4-isocyanophenoxy)methyl]azetidin-3-yl]ethanesulfonamide is [C-]#[N+]c1ccc(OCC2(NS(=O)(=O)CCN)CN(S(=O)(=O)c3ccc(Cl)cc3Cl)C2)cc1F.
What is the InChIKey of 2-amino-N-[1-(2,4-dichlorophenyl)sulfonyl-3-[(3-fluoro-4-isocyanophenoxy)methyl]azetidin-3-yl]ethanesulfonamide?
The InChIKey is KPIRXLCFXZVIMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19Cl2FN4O5S2/c1-24-17-4-3-14(9-16(17)22)31-12-19(25-32(27,28)7-6-23)10-26(11-19)33(29,30)18-5-2-13(20)8-15(18)21/h2-5,8-9,25H,6-7,10-12,23H2.
What are the key properties of 2-amino-N-[1-(2,4-dichlorophenyl)sulfonyl-3-[(3-fluoro-4-isocyanophenoxy)methyl]azetidin-3-yl]ethanesulfonamide?
2-amino-N-[1-(2,4-dichlorophenyl)sulfonyl-3-[(3-fluoro-4-isocyanophenoxy)methyl]azetidin-3-yl]ethanesulfonamide has a molecular weight of 537.42 g/mol, XLogP of 2.38, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-N-[1-(2,4-dichlorophenyl)sulfonyl-3-[(3-fluoro-4-isocyanophenoxy)methyl]azetidin-3-yl]ethanesulfonamide is sourced from PubChem (CID 167328219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).