ethane;2-[(4-fluorophenyl)methylsulfonyl-[[3-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]methyl]amino]acetic acid;phenylmethanesulfonyl chloride

C37H40ClFN2O8S2 — CID 158222837

IUPACethane;2-[(4-fluorophenyl)methylsulfonyl-[[3-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]methyl]amino]acetic acid;phenylmethanesulfonyl chloride
SMILESCC.Cc1oc(-c2ccccc2)nc1CCOc1cccc(CN(CC(=O)O)S(=O)(=O)Cc2ccc(F)cc2)c1.O=S(=O)(Cl)Cc1ccccc1
InChIInChI=1S/C28H27FN2O6S.C7H7ClO2S.C2H6/c1-20-26(30-28(37-20)23-7-3-2-4-8-23)14-15-36-25-9-5-6-22(16-25)17-31(18-27(32)33)38(34,35)19-21-10-12-24(29)13-11-21;8-11(9,10)6-7-4-2-1-3-5-7;1-2/h2-13,16H,14-15,17-19H2,1H3,(H,32,33);1-5H,6H2;1-2H3
InChIKeyGDLJBWYGNQKAPP-UHFFFAOYSA-N
MW759.32 g/mol
LogP7.61
Rot. Bonds14

About ethane;2-[(4-fluorophenyl)methylsulfonyl-[[3-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]methyl]amino]acetic acid;phenylmethanesulfonyl chloride

ethane;2-[(4-fluorophenyl)methylsulfonyl-[[3-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]methyl]amino]acetic acid;phenylmethanesulfonyl chloride (PubChem CID 158222837) has the molecular formula C37H40ClFN2O8S2 and a molecular weight of 759.32 g/mol. Its IUPAC name is ethane;2-[(4-fluorophenyl)methylsulfonyl-[[3-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]methyl]amino]acetic acid;phenylmethanesulfonyl chloride.

Molecular Properties

Compound Nameethane;2-[(4-fluorophenyl)methylsulfonyl-[[3-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]methyl]amino]acetic acid;phenylmethanesulfonyl chloride
PubChem CID158222837
Molecular FormulaC37H40ClFN2O8S2
Molecular Weight759.32 g/mol
Exact Mass758.19
IUPAC Nameethane;2-[(4-fluorophenyl)methylsulfonyl-[[3-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]methyl]amino]acetic acid;phenylmethanesulfonyl chloride
SMILESCC.Cc1oc(-c2ccccc2)nc1CCOc1cccc(CN(CC(=O)O)S(=O)(=O)Cc2ccc(F)cc2)c1.O=S(=O)(Cl)Cc1ccccc1
InChIInChI=1S/C28H27FN2O6S.C7H7ClO2S.C2H6/c1-20-26(30-28(37-20)23-7-3-2-4-8-23)14-15-36-25-9-5-6-22(16-25)17-31(18-27(32)33)38(34,35)19-21-10-12-24(29)13-11-21;8-11(9,10)6-7-4-2-1-3-5-7;1-2/h2-13,16H,14-15,17-19H2,1H3,(H,32,33);1-5H,6H2;1-2H3
InChIKeyGDLJBWYGNQKAPP-UHFFFAOYSA-N
XLogP7.61
TPSA144.08 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds14
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500759.32
LogP ≤ 57.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

N-ethyl-1-(4-fluorophenyl)-N-[[3-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]methyl]methanesulfonamide;N-ethyl-N-[[3-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]methyl]methanesulfonamide
CID 90894882
2-[benzyl-[[3-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]methyl]amino]acetic acid
CID 16739272
2-[[3-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]methyl-[(E)-2-phenylethenyl]sulfonylamino]acetic acid
CID 22087557
2-[[3-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]methyl-[(3-phenoxyphenyl)methyl]amino]acetic acid
CID 22087544
2-[[methyl(phenyl)sulfamoyl]-[[3-[2-[5-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-oxazol-4-yl]ethoxy]phenyl]methyl]amino]acetic acid
CID 11614149
2-[[(4-chlorophenyl)-methylsulfamoyl]-[[3-[2-[5-methyl-2-(4-methylphenyl)-1,3-oxazol-4-yl]ethoxy]phenyl]methyl]amino]acetic acid
CID 11599579
2-[carboxymethyl-[[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]methyl]amino]acetic acid
CID 11189438
ethyl 2-[[3-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]methyl-[methyl(phenyl)sulfamoyl]amino]acetate
CID 69361787
2-[[3-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]methyl-(3-propylphenoxy)carbonylamino]acetic acid
CID 22087545
2-[(3,4-dimethylphenoxy)carbonyl-[[3-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]methyl]amino]acetic acid
CID 22087558
1-[3-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]propan-2-one
CID 59067238
2-[(4-methoxyphenyl)sulfanylcarbonyl-[[3-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]methyl]amino]acetic acid
CID 22087645

Frequently Asked Questions

What is the IUPAC name of ethane;2-[(4-fluorophenyl)methylsulfonyl-[[3-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]methyl]amino]acetic acid;phenylmethanesulfonyl chloride?
The IUPAC name of ethane;2-[(4-fluorophenyl)methylsulfonyl-[[3-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]methyl]amino]acetic acid;phenylmethanesulfonyl chloride (CID 158222837) is ethane;2-[(4-fluorophenyl)methylsulfonyl-[[3-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]methyl]amino]acetic acid;phenylmethanesulfonyl chloride.
What is the SMILES notation for ethane;2-[(4-fluorophenyl)methylsulfonyl-[[3-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]methyl]amino]acetic acid;phenylmethanesulfonyl chloride?
The canonical SMILES for ethane;2-[(4-fluorophenyl)methylsulfonyl-[[3-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]methyl]amino]acetic acid;phenylmethanesulfonyl chloride is CC.Cc1oc(-c2ccccc2)nc1CCOc1cccc(CN(CC(=O)O)S(=O)(=O)Cc2ccc(F)cc2)c1.O=S(=O)(Cl)Cc1ccccc1.
What is the InChIKey of ethane;2-[(4-fluorophenyl)methylsulfonyl-[[3-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]methyl]amino]acetic acid;phenylmethanesulfonyl chloride?
The InChIKey is GDLJBWYGNQKAPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27FN2O6S.C7H7ClO2S.C2H6/c1-20-26(30-28(37-20)23-7-3-2-4-8-23)14-15-36-25-9-5-6-22(16-25)17-31(18-27(32)33)38(34,35)19-21-10-12-24(29)13-11-21;8-11(9,10)6-7-4-2-1-3-5-7;1-2/h2-13,16H,14-15,17-19H2,1H3,(H,32,33);1-5H,6H2;1-2H3.
What are the key properties of ethane;2-[(4-fluorophenyl)methylsulfonyl-[[3-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]methyl]amino]acetic acid;phenylmethanesulfonyl chloride?
ethane;2-[(4-fluorophenyl)methylsulfonyl-[[3-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]methyl]amino]acetic acid;phenylmethanesulfonyl chloride has a molecular weight of 759.32 g/mol, XLogP of 7.61, 14 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;2-[(4-fluorophenyl)methylsulfonyl-[[3-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]methyl]amino]acetic acid;phenylmethanesulfonyl chloride is sourced from PubChem (CID 158222837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).