N-[3-ethylsulfonyl-2-[5-(trifluoromethylsulfanyl)-1,3-benzoxazol-2-yl]quinolin-6-yl]acetamide

C21H16F3N3O4S2 — CID 142370719

IUPACN-[3-ethylsulfonyl-2-[5-(trifluoromethylsulfanyl)-1,3-benzoxazol-2-yl]quinolin-6-yl]acetamide
SMILESCCS(=O)(=O)c1cc2cc(NC(C)=O)ccc2nc1-c1nc2cc(SC(F)(F)F)ccc2o1
InChIInChI=1S/C21H16F3N3O4S2/c1-3-33(29,30)18-9-12-8-13(25-11(2)28)4-6-15(12)26-19(18)20-27-16-10-14(32-21(22,23)24)5-7-17(16)31-20/h4-10H,3H2,1-2H3,(H,25,28)
InChIKeyDSPYTPAGJQAPJQ-UHFFFAOYSA-N
MW495.50 g/mol
LogP5.41
Rot. Bonds5

About N-[3-ethylsulfonyl-2-[5-(trifluoromethylsulfanyl)-1,3-benzoxazol-2-yl]quinolin-6-yl]acetamide

N-[3-ethylsulfonyl-2-[5-(trifluoromethylsulfanyl)-1,3-benzoxazol-2-yl]quinolin-6-yl]acetamide (PubChem CID 142370719) has the molecular formula C21H16F3N3O4S2 and a molecular weight of 495.50 g/mol. Its IUPAC name is N-[3-ethylsulfonyl-2-[5-(trifluoromethylsulfanyl)-1,3-benzoxazol-2-yl]quinolin-6-yl]acetamide.

Molecular Properties

Compound NameN-[3-ethylsulfonyl-2-[5-(trifluoromethylsulfanyl)-1,3-benzoxazol-2-yl]quinolin-6-yl]acetamide
PubChem CID142370719
Molecular FormulaC21H16F3N3O4S2
Molecular Weight495.50 g/mol
Exact Mass495.05
IUPAC NameN-[3-ethylsulfonyl-2-[5-(trifluoromethylsulfanyl)-1,3-benzoxazol-2-yl]quinolin-6-yl]acetamide
SMILESCCS(=O)(=O)c1cc2cc(NC(C)=O)ccc2nc1-c1nc2cc(SC(F)(F)F)ccc2o1
InChIInChI=1S/C21H16F3N3O4S2/c1-3-33(29,30)18-9-12-8-13(25-11(2)28)4-6-15(12)26-19(18)20-27-16-10-14(32-21(22,23)24)5-7-17(16)31-20/h4-10H,3H2,1-2H3,(H,25,28)
InChIKeyDSPYTPAGJQAPJQ-UHFFFAOYSA-N
XLogP5.41
TPSA102.16 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500495.50
LogP ≤ 55.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

3-ethylsulfonyl-2-[5-(trifluoromethylsulfanyl)-1,3-benzoxazol-2-yl]quinolin-6-amine
CID 142370720
[4-[5-ethylsulfonyl-2-methyl-6-[5-(trifluoromethylsulfanyl)-1,3-benzoxazol-2-yl]-3-pyridinyl]phenyl] methanesulfonate
CID 178166356
ethyl N-[3-ethylsulfonyl-2-[5-(trifluoromethylsulfonyl)-1,3-benzoxazol-2-yl]quinolin-7-yl]carbamate
CID 142370713
N-[(E)-[5-ethylsulfonyl-6-[5-(trifluoromethylsulfanyl)-1,3-benzoxazol-2-yl]-3-pyridinyl]methylideneamino]-N-(2,2,2-trifluoroethyl)acetamide
CID 138723094
2-(3-ethyl-4-pyridinyl)-5-(trifluoromethylsulfanyl)-1,3-benzoxazole
CID 52919908
N-[2-(4-methoxyphenyl)-1,3-benzoxazol-5-yl]acetamide
CID 1146260
N-[2-(3-chloro-4-methylphenyl)-1,3-benzoxazol-5-yl]acetamide
CID 2995800
5-ethylsulfonyl-N-(2,2,2-trifluoroethoxy)-6-[5-(trifluoromethylsulfonyl)-1,3-benzoxazol-2-yl]pyridine-3-carboxamide
CID 142396865
methyl (3Z)-5-ethylsulfonyl-N-(2,2,2-trifluoroethoxy)-6-[5-(trifluoromethoxysulfanyl)-1,3-benzoxazol-2-yl]pyridine-3-carboximidothioate
CID 146536052
2-(3-ethylsulfonyl-5-prop-1-en-2-yl-2-pyridinyl)-5-(trifluoromethylsulfinyl)-1,3-benzoxazole
CID 178157397
N-[2-(3,4-dichlorophenyl)-1,3-benzoxazol-5-yl]-2,2,2-trifluoroacetamide
CID 17334912
N-[2-(4-tert-butylphenyl)-1,3-benzoxazol-5-yl]propanamide
CID 17172258

Frequently Asked Questions

What is the IUPAC name of N-[3-ethylsulfonyl-2-[5-(trifluoromethylsulfanyl)-1,3-benzoxazol-2-yl]quinolin-6-yl]acetamide?
The IUPAC name of N-[3-ethylsulfonyl-2-[5-(trifluoromethylsulfanyl)-1,3-benzoxazol-2-yl]quinolin-6-yl]acetamide (CID 142370719) is N-[3-ethylsulfonyl-2-[5-(trifluoromethylsulfanyl)-1,3-benzoxazol-2-yl]quinolin-6-yl]acetamide.
What is the SMILES notation for N-[3-ethylsulfonyl-2-[5-(trifluoromethylsulfanyl)-1,3-benzoxazol-2-yl]quinolin-6-yl]acetamide?
The canonical SMILES for N-[3-ethylsulfonyl-2-[5-(trifluoromethylsulfanyl)-1,3-benzoxazol-2-yl]quinolin-6-yl]acetamide is CCS(=O)(=O)c1cc2cc(NC(C)=O)ccc2nc1-c1nc2cc(SC(F)(F)F)ccc2o1.
What is the InChIKey of N-[3-ethylsulfonyl-2-[5-(trifluoromethylsulfanyl)-1,3-benzoxazol-2-yl]quinolin-6-yl]acetamide?
The InChIKey is DSPYTPAGJQAPJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16F3N3O4S2/c1-3-33(29,30)18-9-12-8-13(25-11(2)28)4-6-15(12)26-19(18)20-27-16-10-14(32-21(22,23)24)5-7-17(16)31-20/h4-10H,3H2,1-2H3,(H,25,28).
What are the key properties of N-[3-ethylsulfonyl-2-[5-(trifluoromethylsulfanyl)-1,3-benzoxazol-2-yl]quinolin-6-yl]acetamide?
N-[3-ethylsulfonyl-2-[5-(trifluoromethylsulfanyl)-1,3-benzoxazol-2-yl]quinolin-6-yl]acetamide has a molecular weight of 495.50 g/mol, XLogP of 5.41, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-ethylsulfonyl-2-[5-(trifluoromethylsulfanyl)-1,3-benzoxazol-2-yl]quinolin-6-yl]acetamide is sourced from PubChem (CID 142370719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).