methyl 2-[[3-methoxypropyl-[3-(trifluoromethyl)phenyl]sulfonylamino]methyl]-1,3-oxazole-4-carboxylate

C17H19F3N2O6S — CID 3671123

IUPACmethyl 2-[[3-methoxypropyl-[3-(trifluoromethyl)phenyl]sulfonylamino]methyl]-1,3-oxazole-4-carboxylate
SMILESCOCCCN(Cc1nc(C(=O)OC)co1)S(=O)(=O)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C17H19F3N2O6S/c1-26-8-4-7-22(10-15-21-14(11-28-15)16(23)27-2)29(24,25)13-6-3-5-12(9-13)17(18,19)20/h3,5-6,9,11H,4,7-8,10H2,1-2H3
InChIKeySUBNKBHJYSWRPB-UHFFFAOYSA-N
MW436.41 g/mol
LogP2.71
Rot. Bonds9

About methyl 2-[[3-methoxypropyl-[3-(trifluoromethyl)phenyl]sulfonylamino]methyl]-1,3-oxazole-4-carboxylate

methyl 2-[[3-methoxypropyl-[3-(trifluoromethyl)phenyl]sulfonylamino]methyl]-1,3-oxazole-4-carboxylate (PubChem CID 3671123) has the molecular formula C17H19F3N2O6S and a molecular weight of 436.41 g/mol. Its IUPAC name is methyl 2-[[3-methoxypropyl-[3-(trifluoromethyl)phenyl]sulfonylamino]methyl]-1,3-oxazole-4-carboxylate.

Molecular Properties

Compound Namemethyl 2-[[3-methoxypropyl-[3-(trifluoromethyl)phenyl]sulfonylamino]methyl]-1,3-oxazole-4-carboxylate
PubChem CID3671123
Molecular FormulaC17H19F3N2O6S
Molecular Weight436.41 g/mol
Exact Mass436.09
IUPAC Namemethyl 2-[[3-methoxypropyl-[3-(trifluoromethyl)phenyl]sulfonylamino]methyl]-1,3-oxazole-4-carboxylate
SMILESCOCCCN(Cc1nc(C(=O)OC)co1)S(=O)(=O)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C17H19F3N2O6S/c1-26-8-4-7-22(10-15-21-14(11-28-15)16(23)27-2)29(24,25)13-6-3-5-12(9-13)17(18,19)20/h3,5-6,9,11H,4,7-8,10H2,1-2H3
InChIKeySUBNKBHJYSWRPB-UHFFFAOYSA-N
XLogP2.71
TPSA98.94 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.41
LogP ≤ 52.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

methyl 2-[[(4-fluorophenyl)sulfonyl-(3-methoxypropyl)amino]methyl]-1,3-oxazole-4-carboxylate
CID 3670767
methyl 2-[[3-methoxypropyl-[4-(trifluoromethyl)benzoyl]amino]methyl]-1,3-oxazole-4-carboxylate
CID 3876938
methyl 2-[[propyl-[3-(trifluoromethyl)benzoyl]amino]methyl]-1,3-oxazole-4-carboxylate
CID 1197462
methyl 2-[[3-methoxypropyl-[[4-(trifluoromethyl)phenyl]carbamoyl]amino]methyl]-1,3-oxazole-4-carboxylate
CID 4013634
methyl 2-[[[3,5-bis(trifluoromethyl)benzoyl]-(2-methoxyethyl)amino]methyl]-1,3-oxazole-4-carboxylate
CID 3307425
methyl 2-[[(4-acetamidophenyl)sulfonyl-pentylamino]methyl]-1,3-oxazole-4-carboxylate
CID 3637655
methyl 2-[[3-methoxypropyl(naphthalene-1-carbonyl)amino]methyl]-1,3-oxazole-4-carboxylate
CID 5041718
methyl 2-[[furan-2-carbonyl(3-methoxypropyl)amino]methyl]-1,3-oxazole-4-carboxylate
CID 5039854
N-(furan-2-ylmethyl)-2-[3-methoxypropyl-[3-(trifluoromethyl)phenyl]sulfonylamino]-N-[(1-methylpyrrol-2-yl)methyl]acetamide
CID 5041422
methyl 2-[[(4-ethylbenzoyl)-(3-methoxypropyl)amino]methyl]-1,3-oxazole-4-carboxylate
CID 4538081
N-[(4-fluorophenyl)methyl]-2-[3-methoxypropyl-[3-(trifluoromethyl)phenyl]sulfonylamino]-N-(thiophen-2-ylmethyl)acetamide
CID 4259657
methyl 2-[[3-methoxypropyl-(2-phenylmethoxyacetyl)amino]methyl]-1,3-oxazole-4-carboxylate
CID 4997781

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[3-methoxypropyl-[3-(trifluoromethyl)phenyl]sulfonylamino]methyl]-1,3-oxazole-4-carboxylate?
The IUPAC name of methyl 2-[[3-methoxypropyl-[3-(trifluoromethyl)phenyl]sulfonylamino]methyl]-1,3-oxazole-4-carboxylate (CID 3671123) is methyl 2-[[3-methoxypropyl-[3-(trifluoromethyl)phenyl]sulfonylamino]methyl]-1,3-oxazole-4-carboxylate.
What is the SMILES notation for methyl 2-[[3-methoxypropyl-[3-(trifluoromethyl)phenyl]sulfonylamino]methyl]-1,3-oxazole-4-carboxylate?
The canonical SMILES for methyl 2-[[3-methoxypropyl-[3-(trifluoromethyl)phenyl]sulfonylamino]methyl]-1,3-oxazole-4-carboxylate is COCCCN(Cc1nc(C(=O)OC)co1)S(=O)(=O)c1cccc(C(F)(F)F)c1.
What is the InChIKey of methyl 2-[[3-methoxypropyl-[3-(trifluoromethyl)phenyl]sulfonylamino]methyl]-1,3-oxazole-4-carboxylate?
The InChIKey is SUBNKBHJYSWRPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19F3N2O6S/c1-26-8-4-7-22(10-15-21-14(11-28-15)16(23)27-2)29(24,25)13-6-3-5-12(9-13)17(18,19)20/h3,5-6,9,11H,4,7-8,10H2,1-2H3.
What are the key properties of methyl 2-[[3-methoxypropyl-[3-(trifluoromethyl)phenyl]sulfonylamino]methyl]-1,3-oxazole-4-carboxylate?
methyl 2-[[3-methoxypropyl-[3-(trifluoromethyl)phenyl]sulfonylamino]methyl]-1,3-oxazole-4-carboxylate has a molecular weight of 436.41 g/mol, XLogP of 2.71, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[3-methoxypropyl-[3-(trifluoromethyl)phenyl]sulfonylamino]methyl]-1,3-oxazole-4-carboxylate is sourced from PubChem (CID 3671123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).