1-(2-chloro-6-fluorophenyl)-2-[1-(2-chloro-4-fluorophenyl)sulfonyl-3,4-dihydro-2H-quinolin-7-yl]ethanone

C23H17Cl2F2NO3S — CID 159768854

IUPAC1-(2-chloro-6-fluorophenyl)-2-[1-(2-chloro-4-fluorophenyl)sulfonyl-3,4-dihydro-2H-quinolin-7-yl]ethanone
SMILESO=C(Cc1ccc2c(c1)N(S(=O)(=O)c1ccc(F)cc1Cl)CCC2)c1c(F)cccc1Cl
InChIInChI=1S/C23H17Cl2F2NO3S/c24-17-4-1-5-19(27)23(17)21(29)12-14-6-7-15-3-2-10-28(20(15)11-14)32(30,31)22-9-8-16(26)13-18(22)25/h1,4-9,11,13H,2-3,10,12H2
InChIKeyNFVVVZZABLAHRD-UHFFFAOYSA-N
MW496.36 g/mol
LogP5.84
Rot. Bonds5

About 1-(2-chloro-6-fluorophenyl)-2-[1-(2-chloro-4-fluorophenyl)sulfonyl-3,4-dihydro-2H-quinolin-7-yl]ethanone

1-(2-chloro-6-fluorophenyl)-2-[1-(2-chloro-4-fluorophenyl)sulfonyl-3,4-dihydro-2H-quinolin-7-yl]ethanone (PubChem CID 159768854) has the molecular formula C23H17Cl2F2NO3S and a molecular weight of 496.36 g/mol. Its IUPAC name is 1-(2-chloro-6-fluorophenyl)-2-[1-(2-chloro-4-fluorophenyl)sulfonyl-3,4-dihydro-2H-quinolin-7-yl]ethanone.

Molecular Properties

Compound Name1-(2-chloro-6-fluorophenyl)-2-[1-(2-chloro-4-fluorophenyl)sulfonyl-3,4-dihydro-2H-quinolin-7-yl]ethanone
PubChem CID159768854
Molecular FormulaC23H17Cl2F2NO3S
Molecular Weight496.36 g/mol
Exact Mass495.03
IUPAC Name1-(2-chloro-6-fluorophenyl)-2-[1-(2-chloro-4-fluorophenyl)sulfonyl-3,4-dihydro-2H-quinolin-7-yl]ethanone
SMILESO=C(Cc1ccc2c(c1)N(S(=O)(=O)c1ccc(F)cc1Cl)CCC2)c1c(F)cccc1Cl
InChIInChI=1S/C23H17Cl2F2NO3S/c24-17-4-1-5-19(27)23(17)21(29)12-14-6-7-15-3-2-10-28(20(15)11-14)32(30,31)22-9-8-16(26)13-18(22)25/h1,4-9,11,13H,2-3,10,12H2
InChIKeyNFVVVZZABLAHRD-UHFFFAOYSA-N
XLogP5.84
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500496.36
LogP ≤ 55.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1-(2,6-difluorophenyl)-2-[1-(4-fluorophenyl)sulfonyl-3,4-dihydro-2H-quinolin-7-yl]ethanone
CID 159962805
1-(2,6-dichlorophenyl)-2-[1-(4-fluorophenyl)sulfonyl-6-methyl-3,4-dihydro-2H-quinolin-7-yl]ethanone
CID 161114555
2,6-dichloro-N-[1-(4-fluorophenyl)sulfonyl-3,4-dihydro-2H-quinolin-7-yl]benzamide
CID 69282851
methyl 2-[1-(2-chloro-6-methylphenyl)sulfonyl-3,4-dihydro-2H-quinolin-7-yl]acetate
CID 59483850
1-(2-chloro-6-fluorophenyl)-2-[(2R)-4-(4-fluorophenyl)sulfonyl-2-(hydroxymethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]ethanone
CID 157188951
1-[1-(4-fluorophenyl)sulfonyl-3,4-dihydro-2H-quinolin-7-yl]-3-[2-(trifluoromethyl)phenyl]propan-2-one
CID 162038224
1-(1,3-benzothiazol-2-yl)-2-[1-(4-fluorophenyl)sulfonyl-3,4-dihydro-2H-quinolin-7-yl]ethanone
CID 159261807
2-chloro-6-fluoro-N-[1-(4-phenoxyphenyl)sulfonyl-3,4-dihydro-2H-quinolin-7-yl]benzamide
CID 69282231
2-[1-(4-fluorophenyl)sulfonyl-3,4-dihydro-2H-quinolin-7-yl]-1-(2-methylimidazo[1,2-a]pyridin-3-yl)ethanone
CID 158824360
3-[[7-(2,4-difluorophenyl)sulfonyl-3,4-dihydro-2H-quinolin-1-yl]sulfonyl]benzoic acid
CID 175307031
2-[1-(2,6-dichloro-3-methylphenyl)sulfonyl-3,4-dihydro-2H-quinolin-7-yl]acetic acid
CID 59483796
2-fluoro-5-[(7-fluoro-3,4-dihydro-2H-quinolin-1-yl)sulfonyl]benzoic acid
CID 56797641

Frequently Asked Questions

What is the IUPAC name of 1-(2-chloro-6-fluorophenyl)-2-[1-(2-chloro-4-fluorophenyl)sulfonyl-3,4-dihydro-2H-quinolin-7-yl]ethanone?
The IUPAC name of 1-(2-chloro-6-fluorophenyl)-2-[1-(2-chloro-4-fluorophenyl)sulfonyl-3,4-dihydro-2H-quinolin-7-yl]ethanone (CID 159768854) is 1-(2-chloro-6-fluorophenyl)-2-[1-(2-chloro-4-fluorophenyl)sulfonyl-3,4-dihydro-2H-quinolin-7-yl]ethanone.
What is the SMILES notation for 1-(2-chloro-6-fluorophenyl)-2-[1-(2-chloro-4-fluorophenyl)sulfonyl-3,4-dihydro-2H-quinolin-7-yl]ethanone?
The canonical SMILES for 1-(2-chloro-6-fluorophenyl)-2-[1-(2-chloro-4-fluorophenyl)sulfonyl-3,4-dihydro-2H-quinolin-7-yl]ethanone is O=C(Cc1ccc2c(c1)N(S(=O)(=O)c1ccc(F)cc1Cl)CCC2)c1c(F)cccc1Cl.
What is the InChIKey of 1-(2-chloro-6-fluorophenyl)-2-[1-(2-chloro-4-fluorophenyl)sulfonyl-3,4-dihydro-2H-quinolin-7-yl]ethanone?
The InChIKey is NFVVVZZABLAHRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H17Cl2F2NO3S/c24-17-4-1-5-19(27)23(17)21(29)12-14-6-7-15-3-2-10-28(20(15)11-14)32(30,31)22-9-8-16(26)13-18(22)25/h1,4-9,11,13H,2-3,10,12H2.
What are the key properties of 1-(2-chloro-6-fluorophenyl)-2-[1-(2-chloro-4-fluorophenyl)sulfonyl-3,4-dihydro-2H-quinolin-7-yl]ethanone?
1-(2-chloro-6-fluorophenyl)-2-[1-(2-chloro-4-fluorophenyl)sulfonyl-3,4-dihydro-2H-quinolin-7-yl]ethanone has a molecular weight of 496.36 g/mol, XLogP of 5.84, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-chloro-6-fluorophenyl)-2-[1-(2-chloro-4-fluorophenyl)sulfonyl-3,4-dihydro-2H-quinolin-7-yl]ethanone is sourced from PubChem (CID 159768854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).