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

C19H14F3N3O3S2 — CID 142370720

IUPAC3-ethylsulfonyl-2-[5-(trifluoromethylsulfanyl)-1,3-benzoxazol-2-yl]quinolin-6-amine
SMILESCCS(=O)(=O)c1cc2cc(N)ccc2nc1-c1nc2cc(SC(F)(F)F)ccc2o1
InChIInChI=1S/C19H14F3N3O3S2/c1-2-30(26,27)16-8-10-7-11(23)3-5-13(10)24-17(16)18-25-14-9-12(29-19(20,21)22)4-6-15(14)28-18/h3-9H,2,23H2,1H3
InChIKeyIDZHTLNFXXOZMR-UHFFFAOYSA-N
MW453.47 g/mol
LogP5.03
Rot. Bonds4

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

3-ethylsulfonyl-2-[5-(trifluoromethylsulfanyl)-1,3-benzoxazol-2-yl]quinolin-6-amine (PubChem CID 142370720) has the molecular formula C19H14F3N3O3S2 and a molecular weight of 453.47 g/mol. Its IUPAC name is 3-ethylsulfonyl-2-[5-(trifluoromethylsulfanyl)-1,3-benzoxazol-2-yl]quinolin-6-amine.

Molecular Properties

Compound Name3-ethylsulfonyl-2-[5-(trifluoromethylsulfanyl)-1,3-benzoxazol-2-yl]quinolin-6-amine
PubChem CID142370720
Molecular FormulaC19H14F3N3O3S2
Molecular Weight453.47 g/mol
Exact Mass453.04
IUPAC Name3-ethylsulfonyl-2-[5-(trifluoromethylsulfanyl)-1,3-benzoxazol-2-yl]quinolin-6-amine
SMILESCCS(=O)(=O)c1cc2cc(N)ccc2nc1-c1nc2cc(SC(F)(F)F)ccc2o1
InChIInChI=1S/C19H14F3N3O3S2/c1-2-30(26,27)16-8-10-7-11(23)3-5-13(10)24-17(16)18-25-14-9-12(29-19(20,21)22)4-6-15(14)28-18/h3-9H,2,23H2,1H3
InChIKeyIDZHTLNFXXOZMR-UHFFFAOYSA-N
XLogP5.03
TPSA99.08 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500453.47
LogP ≤ 55.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 3-ethylsulfonyl-2-[5-(trifluoromethylsulfanyl)-1,3-benzoxazol-2-yl]quinolin-6-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[3-ethylsulfonyl-2-[5-(trifluoromethylsulfanyl)-1,3-benzoxazol-2-yl]quinolin-6-yl]acetamide
CID 142370719
[4-[5-ethylsulfonyl-2-methyl-6-[5-(trifluoromethylsulfanyl)-1,3-benzoxazol-2-yl]-3-pyridinyl]phenyl] methanesulfonate
CID 178166356
2-(3-ethyl-4-pyridinyl)-5-(trifluoromethylsulfanyl)-1,3-benzoxazole
CID 52919908
N-[(E)-[5-ethylsulfonyl-6-[5-(trifluoromethylsulfanyl)-1,3-benzoxazol-2-yl]-3-pyridinyl]methylideneamino]-N-(2,2,2-trifluoroethyl)acetamide
CID 138723094
ethyl N-[3-ethylsulfonyl-2-[5-(trifluoromethylsulfonyl)-1,3-benzoxazol-2-yl]quinolin-7-yl]carbamate
CID 142370713
2-(5-cyclopropyl-3-ethylsulfinyl-2-pyridinyl)-5-(trifluoromethylsulfanyl)-1,3-benzoxazole
CID 154691907
2-(5-cyclopropyl-3-ethylsulfonyl-2-pyridinyl)-5-(trifluoromethyl)-1,3-benzoxazole
CID 155660470
tert-butyl 5-ethylsulfanyl-6-[5-(trifluoromethylsulfanyl)-1,3-benzoxazol-2-yl]pyridine-3-carboxylate
CID 142396864
2-(3-chloro-2-pyridinyl)-5-(trifluoromethylsulfanyl)-1,3-benzoxazole
CID 129048569
2-methylsulfanyl-5-(trifluoromethylsulfanyl)-1,3-benzoxazole
CID 118820889
2-(difluoromethyl)-5-(trifluoromethylsulfanyl)-1,3-benzoxazole
CID 118826188
2-(3-ethylsulfonylquinolin-2-yl)-6-(trifluoromethyl)-[1,3]oxazolo[5,4-b]pyridine
CID 129100027

Frequently Asked Questions

What is the IUPAC name of 3-ethylsulfonyl-2-[5-(trifluoromethylsulfanyl)-1,3-benzoxazol-2-yl]quinolin-6-amine?
The IUPAC name of 3-ethylsulfonyl-2-[5-(trifluoromethylsulfanyl)-1,3-benzoxazol-2-yl]quinolin-6-amine (CID 142370720) is 3-ethylsulfonyl-2-[5-(trifluoromethylsulfanyl)-1,3-benzoxazol-2-yl]quinolin-6-amine.
What is the SMILES notation for 3-ethylsulfonyl-2-[5-(trifluoromethylsulfanyl)-1,3-benzoxazol-2-yl]quinolin-6-amine?
The canonical SMILES for 3-ethylsulfonyl-2-[5-(trifluoromethylsulfanyl)-1,3-benzoxazol-2-yl]quinolin-6-amine is CCS(=O)(=O)c1cc2cc(N)ccc2nc1-c1nc2cc(SC(F)(F)F)ccc2o1.
What is the InChIKey of 3-ethylsulfonyl-2-[5-(trifluoromethylsulfanyl)-1,3-benzoxazol-2-yl]quinolin-6-amine?
The InChIKey is IDZHTLNFXXOZMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14F3N3O3S2/c1-2-30(26,27)16-8-10-7-11(23)3-5-13(10)24-17(16)18-25-14-9-12(29-19(20,21)22)4-6-15(14)28-18/h3-9H,2,23H2,1H3.
What are the key properties of 3-ethylsulfonyl-2-[5-(trifluoromethylsulfanyl)-1,3-benzoxazol-2-yl]quinolin-6-amine?
3-ethylsulfonyl-2-[5-(trifluoromethylsulfanyl)-1,3-benzoxazol-2-yl]quinolin-6-amine has a molecular weight of 453.47 g/mol, XLogP of 5.03, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethylsulfonyl-2-[5-(trifluoromethylsulfanyl)-1,3-benzoxazol-2-yl]quinolin-6-amine is sourced from PubChem (CID 142370720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).