1-[2-chloro-5-(trifluoromethyl)phenyl]sulfonyl-6-methoxy-3,4-dihydro-2H-quinoline

C17H15ClF3NO3S — CID 18125897

IUPAC1-[2-chloro-5-(trifluoromethyl)phenyl]sulfonyl-6-methoxy-3,4-dihydro-2H-quinoline
SMILESCOc1ccc2c(c1)CCCN2S(=O)(=O)c1cc(C(F)(F)F)ccc1Cl
InChIInChI=1S/C17H15ClF3NO3S/c1-25-13-5-7-15-11(9-13)3-2-8-22(15)26(23,24)16-10-12(17(19,20)21)4-6-14(16)18/h4-7,9-10H,2-3,8H2,1H3
InChIKeyRIWAVKODGQJZIN-UHFFFAOYSA-N
MW405.83 g/mol
LogP4.51
Rot. Bonds3

About 1-[2-chloro-5-(trifluoromethyl)phenyl]sulfonyl-6-methoxy-3,4-dihydro-2H-quinoline

1-[2-chloro-5-(trifluoromethyl)phenyl]sulfonyl-6-methoxy-3,4-dihydro-2H-quinoline (PubChem CID 18125897) has the molecular formula C17H15ClF3NO3S and a molecular weight of 405.83 g/mol. Its IUPAC name is 1-[2-chloro-5-(trifluoromethyl)phenyl]sulfonyl-6-methoxy-3,4-dihydro-2H-quinoline.

Molecular Properties

Compound Name1-[2-chloro-5-(trifluoromethyl)phenyl]sulfonyl-6-methoxy-3,4-dihydro-2H-quinoline
PubChem CID18125897
Molecular FormulaC17H15ClF3NO3S
Molecular Weight405.83 g/mol
Exact Mass405.04
IUPAC Name1-[2-chloro-5-(trifluoromethyl)phenyl]sulfonyl-6-methoxy-3,4-dihydro-2H-quinoline
SMILESCOc1ccc2c(c1)CCCN2S(=O)(=O)c1cc(C(F)(F)F)ccc1Cl
InChIInChI=1S/C17H15ClF3NO3S/c1-25-13-5-7-15-11(9-13)3-2-8-22(15)26(23,24)16-10-12(17(19,20)21)4-6-14(16)18/h4-7,9-10H,2-3,8H2,1H3
InChIKeyRIWAVKODGQJZIN-UHFFFAOYSA-N
XLogP4.51
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.83
LogP ≤ 54.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[2-chloro-5-(trifluoromethyl)phenyl]sulfonyl-6-methoxy-3,4-dihydro-2H-quinoline?
The IUPAC name of 1-[2-chloro-5-(trifluoromethyl)phenyl]sulfonyl-6-methoxy-3,4-dihydro-2H-quinoline (CID 18125897) is 1-[2-chloro-5-(trifluoromethyl)phenyl]sulfonyl-6-methoxy-3,4-dihydro-2H-quinoline.
What is the SMILES notation for 1-[2-chloro-5-(trifluoromethyl)phenyl]sulfonyl-6-methoxy-3,4-dihydro-2H-quinoline?
The canonical SMILES for 1-[2-chloro-5-(trifluoromethyl)phenyl]sulfonyl-6-methoxy-3,4-dihydro-2H-quinoline is COc1ccc2c(c1)CCCN2S(=O)(=O)c1cc(C(F)(F)F)ccc1Cl.
What is the InChIKey of 1-[2-chloro-5-(trifluoromethyl)phenyl]sulfonyl-6-methoxy-3,4-dihydro-2H-quinoline?
The InChIKey is RIWAVKODGQJZIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15ClF3NO3S/c1-25-13-5-7-15-11(9-13)3-2-8-22(15)26(23,24)16-10-12(17(19,20)21)4-6-14(16)18/h4-7,9-10H,2-3,8H2,1H3.
What are the key properties of 1-[2-chloro-5-(trifluoromethyl)phenyl]sulfonyl-6-methoxy-3,4-dihydro-2H-quinoline?
1-[2-chloro-5-(trifluoromethyl)phenyl]sulfonyl-6-methoxy-3,4-dihydro-2H-quinoline has a molecular weight of 405.83 g/mol, XLogP of 4.51, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-chloro-5-(trifluoromethyl)phenyl]sulfonyl-6-methoxy-3,4-dihydro-2H-quinoline is sourced from PubChem (CID 18125897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).