ethyl N-[3-ethylsulfonyl-2-[5-(trifluoromethylsulfonyl)-1,3-benzoxazol-2-yl]quinolin-7-yl]carbamate

C22H18F3N3O7S2 — CID 142370713

IUPACethyl N-[3-ethylsulfonyl-2-[5-(trifluoromethylsulfonyl)-1,3-benzoxazol-2-yl]quinolin-7-yl]carbamate
SMILESCCOC(=O)Nc1ccc2cc(S(=O)(=O)CC)c(-c3nc4cc(S(=O)(=O)C(F)(F)F)ccc4o3)nc2c1
InChIInChI=1S/C22H18F3N3O7S2/c1-3-34-21(29)26-13-6-5-12-9-18(36(30,31)4-2)19(27-15(12)10-13)20-28-16-11-14(7-8-17(16)35-20)37(32,33)22(23,24)25/h5-11H,3-4H2,1-2H3,(H,26,29)
InChIKeyVMKBHQBWVIFETJ-UHFFFAOYSA-N
MW557.53 g/mol
LogP4.70
Rot. Bonds6

About ethyl N-[3-ethylsulfonyl-2-[5-(trifluoromethylsulfonyl)-1,3-benzoxazol-2-yl]quinolin-7-yl]carbamate

ethyl N-[3-ethylsulfonyl-2-[5-(trifluoromethylsulfonyl)-1,3-benzoxazol-2-yl]quinolin-7-yl]carbamate (PubChem CID 142370713) has the molecular formula C22H18F3N3O7S2 and a molecular weight of 557.53 g/mol. Its IUPAC name is ethyl N-[3-ethylsulfonyl-2-[5-(trifluoromethylsulfonyl)-1,3-benzoxazol-2-yl]quinolin-7-yl]carbamate.

Molecular Properties

Compound Nameethyl N-[3-ethylsulfonyl-2-[5-(trifluoromethylsulfonyl)-1,3-benzoxazol-2-yl]quinolin-7-yl]carbamate
PubChem CID142370713
Molecular FormulaC22H18F3N3O7S2
Molecular Weight557.53 g/mol
Exact Mass557.05
IUPAC Nameethyl N-[3-ethylsulfonyl-2-[5-(trifluoromethylsulfonyl)-1,3-benzoxazol-2-yl]quinolin-7-yl]carbamate
SMILESCCOC(=O)Nc1ccc2cc(S(=O)(=O)CC)c(-c3nc4cc(S(=O)(=O)C(F)(F)F)ccc4o3)nc2c1
InChIInChI=1S/C22H18F3N3O7S2/c1-3-34-21(29)26-13-6-5-12-9-18(36(30,31)4-2)19(27-15(12)10-13)20-28-16-11-14(7-8-17(16)35-20)37(32,33)22(23,24)25/h5-11H,3-4H2,1-2H3,(H,26,29)
InChIKeyVMKBHQBWVIFETJ-UHFFFAOYSA-N
XLogP4.70
TPSA145.53 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500557.53
LogP ≤ 54.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze ethyl N-[3-ethylsulfonyl-2-[5-(trifluoromethylsulfonyl)-1,3-benzoxazol-2-yl]quinolin-7-yl]carbamate with MolForge

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Related Compounds

5-ethylsulfonyl-N-(2,2,2-trifluoroethoxy)-6-[5-(trifluoromethylsulfonyl)-1,3-benzoxazol-2-yl]pyridine-3-carboxamide
CID 142396865
N-[3-ethylsulfonyl-2-[5-(trifluoromethylsulfanyl)-1,3-benzoxazol-2-yl]quinolin-6-yl]acetamide
CID 142370719
2-[3-cyclopropyl-5-ethylsulfonyl-6-[5-(trifluoromethylsulfonyl)-1,3-benzoxazol-2-yl]-2-pyridinyl]ethynyl-trimethylsilane
CID 178166371
2-[5-(4-cyclopropylphenyl)-3-ethylsulfonyl-2-pyridinyl]-5-(trifluoromethylsulfonyl)-1,3-benzoxazole
CID 168854035
2-[5-ethylsulfonyl-6-[5-(trifluoromethylsulfonyl)-1,3-benzoxazol-2-yl]-2-pyridinyl]-4-(5-fluoro-2-pyridinyl)-1,2,4-triazol-3-one
CID 156895325
3-ethylsulfonyl-2-[5-(trifluoromethylsulfanyl)-1,3-benzoxazol-2-yl]quinolin-6-amine
CID 142370720
ethyl 4-[[2-[(5-ethylsulfonyl-1,3-benzoxazol-2-yl)sulfanyl]acetyl]amino]benzoate
CID 2378985
4-(3-chlorophenyl)-2-[5-ethylsulfonyl-6-[5-(trifluoromethylsulfonyl)-1,3-benzoxazol-2-yl]-2-pyridinyl]-1,2,4-triazol-3-one
CID 156895291
4-(4-chlorocyclohexa-1,3-dien-1-yl)-2-[5-ethylsulfonyl-6-[5-(trifluoromethylsulfonyl)-1,3-benzoxazol-2-yl]-2-pyridinyl]-1,2,4-triazol-3-one
CID 156895345
tert-butyl N-(2-methyl-1,3-benzoxazol-5-yl)carbamate
CID 65142575
[2-(5-cyclopropyl-3-ethylsulfonyl-2-pyridinyl)-1,3-benzoxazol-5-yl]-ethylimino-oxo-(trifluoromethyl)-λ6-sulfane
CID 166038811
2-chloro-4-[1-[5-ethylsulfonyl-6-[5-(trifluoromethylsulfonyl)-1,3-benzoxazol-2-yl]-2-pyridinyl]-5-oxo-1,2,4-triazol-4-yl]benzonitrile
CID 156895300

Frequently Asked Questions

What is the IUPAC name of ethyl N-[3-ethylsulfonyl-2-[5-(trifluoromethylsulfonyl)-1,3-benzoxazol-2-yl]quinolin-7-yl]carbamate?
The IUPAC name of ethyl N-[3-ethylsulfonyl-2-[5-(trifluoromethylsulfonyl)-1,3-benzoxazol-2-yl]quinolin-7-yl]carbamate (CID 142370713) is ethyl N-[3-ethylsulfonyl-2-[5-(trifluoromethylsulfonyl)-1,3-benzoxazol-2-yl]quinolin-7-yl]carbamate.
What is the SMILES notation for ethyl N-[3-ethylsulfonyl-2-[5-(trifluoromethylsulfonyl)-1,3-benzoxazol-2-yl]quinolin-7-yl]carbamate?
The canonical SMILES for ethyl N-[3-ethylsulfonyl-2-[5-(trifluoromethylsulfonyl)-1,3-benzoxazol-2-yl]quinolin-7-yl]carbamate is CCOC(=O)Nc1ccc2cc(S(=O)(=O)CC)c(-c3nc4cc(S(=O)(=O)C(F)(F)F)ccc4o3)nc2c1.
What is the InChIKey of ethyl N-[3-ethylsulfonyl-2-[5-(trifluoromethylsulfonyl)-1,3-benzoxazol-2-yl]quinolin-7-yl]carbamate?
The InChIKey is VMKBHQBWVIFETJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18F3N3O7S2/c1-3-34-21(29)26-13-6-5-12-9-18(36(30,31)4-2)19(27-15(12)10-13)20-28-16-11-14(7-8-17(16)35-20)37(32,33)22(23,24)25/h5-11H,3-4H2,1-2H3,(H,26,29).
What are the key properties of ethyl N-[3-ethylsulfonyl-2-[5-(trifluoromethylsulfonyl)-1,3-benzoxazol-2-yl]quinolin-7-yl]carbamate?
ethyl N-[3-ethylsulfonyl-2-[5-(trifluoromethylsulfonyl)-1,3-benzoxazol-2-yl]quinolin-7-yl]carbamate has a molecular weight of 557.53 g/mol, XLogP of 4.70, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl N-[3-ethylsulfonyl-2-[5-(trifluoromethylsulfonyl)-1,3-benzoxazol-2-yl]quinolin-7-yl]carbamate is sourced from PubChem (CID 142370713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).