[(2S)-1-[2,4-dichloro-3-[[2-methyl-4-(trifluoromethyl)quinolin-8-yl]oxymethyl]phenyl]sulfonylpyrrolidin-2-yl]methanol

C23H21Cl2F3N2O4S — CID 162657870

IUPAC[(2S)-1-[2,4-dichloro-3-[[2-methyl-4-(trifluoromethyl)quinolin-8-yl]oxymethyl]phenyl]sulfonylpyrrolidin-2-yl]methanol
SMILESCc1cc(C(F)(F)F)c2cccc(OCc3c(Cl)ccc(S(=O)(=O)N4CCC[C@H]4CO)c3Cl)c2n1
InChIInChI=1S/C23H21Cl2F3N2O4S/c1-13-10-17(23(26,27)28)15-5-2-6-19(22(15)29-13)34-12-16-18(24)7-8-20(21(16)25)35(32,33)30-9-3-4-14(30)11-31/h2,5-8,10,14,31H,3-4,9,11-12H2,1H3/t14-/m0/s1
InChIKeyVFQOFULVYSRURQ-AWEZNQCLSA-N
MW549.40 g/mol
LogP5.59
Rot. Bonds6

About [(2S)-1-[2,4-dichloro-3-[[2-methyl-4-(trifluoromethyl)quinolin-8-yl]oxymethyl]phenyl]sulfonylpyrrolidin-2-yl]methanol

[(2S)-1-[2,4-dichloro-3-[[2-methyl-4-(trifluoromethyl)quinolin-8-yl]oxymethyl]phenyl]sulfonylpyrrolidin-2-yl]methanol (PubChem CID 162657870) has the molecular formula C23H21Cl2F3N2O4S and a molecular weight of 549.40 g/mol. Its IUPAC name is [(2S)-1-[2,4-dichloro-3-[[2-methyl-4-(trifluoromethyl)quinolin-8-yl]oxymethyl]phenyl]sulfonylpyrrolidin-2-yl]methanol.

Molecular Properties

Compound Name[(2S)-1-[2,4-dichloro-3-[[2-methyl-4-(trifluoromethyl)quinolin-8-yl]oxymethyl]phenyl]sulfonylpyrrolidin-2-yl]methanol
PubChem CID162657870
Molecular FormulaC23H21Cl2F3N2O4S
Molecular Weight549.40 g/mol
Exact Mass548.06
IUPAC Name[(2S)-1-[2,4-dichloro-3-[[2-methyl-4-(trifluoromethyl)quinolin-8-yl]oxymethyl]phenyl]sulfonylpyrrolidin-2-yl]methanol
SMILESCc1cc(C(F)(F)F)c2cccc(OCc3c(Cl)ccc(S(=O)(=O)N4CCC[C@H]4CO)c3Cl)c2n1
InChIInChI=1S/C23H21Cl2F3N2O4S/c1-13-10-17(23(26,27)28)15-5-2-6-19(22(15)29-13)34-12-16-18(24)7-8-20(21(16)25)35(32,33)30-9-3-4-14(30)11-31/h2,5-8,10,14,31H,3-4,9,11-12H2,1H3/t14-/m0/s1
InChIKeyVFQOFULVYSRURQ-AWEZNQCLSA-N
XLogP5.59
TPSA79.73 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500549.40
LogP ≤ 55.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

8-[(2,6-dichloro-3-pyrrolidin-1-ylsulfonylphenyl)methoxy]-2,4-dimethylquinoline
CID 141160203
4-[4-[1-[2,4-dichloro-3-[(2,4-dimethylquinolin-8-yl)oxymethyl]phenyl]sulfonylpyrrolidine-2-carbonyl]piperazine-1-carbonyl]benzonitrile
CID 18782265
(2S)-1-[2,4-dichloro-3-[(2-methyl-4-pyrazol-1-ylquinolin-8-yl)oxymethyl]phenyl]sulfonyl-N-(piperidin-4-ylmethyl)pyrrolidine-2-carboxamide
CID 22897249
N-cyclopropyl-1-[2,4-dichloro-3-[(4-imidazol-1-yl-2-methylquinolin-8-yl)oxymethyl]phenyl]sulfonylpyrrolidine-2-carboxamide
CID 18404311
(2S)-1-[2,4-dichloro-3-[[4-imidazol-1-yl-2-(trifluoromethyl)quinolin-8-yl]oxymethyl]phenyl]sulfonyl-N-methylpyrrolidine-2-carboxamide
CID 138393388
(2S)-1-[2,4-dichloro-3-[(4-imidazol-1-yl-2-methylquinolin-8-yl)oxymethyl]phenyl]sulfonyl-N-(pyridin-3-ylmethyl)pyrrolidine-2-carboxamide
CID 22897275
[(2S)-1-[2,4-dichloro-3-[[2-methyl-4-(1,2,4-triazol-1-yl)quinolin-8-yl]oxymethyl]phenyl]sulfonylpyrrolidin-2-yl]-(4-phenylpiperazin-1-yl)methanone
CID 142651731
(2S,4R)-1-[2,4-dichloro-3-[(2,4-dimethylquinolin-8-yl)oxymethyl]phenyl]sulfonyl-4-hydroxypyrrolidine-2-carboxylic acid
CID 15380618
[(2S)-1-[2,4-dichloro-3-[(2,4-dimethylquinolin-8-yl)oxymethyl]phenyl]sulfonylpyrrolidin-2-yl]-[4-(4-methanehydrazonoylbenzoyl)-1,4-diazepan-1-yl]methanone
CID 67587635
2,4-dichloro-3-[(2,4-dimethylquinolin-8-yl)oxymethyl]benzenesulfonic acid
CID 87616267
methyl 3-[[[(2S)-1-[2,4-dichloro-3-[(2,4-dimethylquinolin-8-yl)oxymethyl]phenyl]sulfonylpyrrolidine-2-carbonyl]amino]methyl]benzenecarboximidothioate
CID 11104348
N-[2-(4-carbamimidoylphenyl)ethyl]-1-[2,4-dichloro-3-[(2,4-dimethylquinolin-8-yl)oxymethyl]phenyl]sulfonylpyrrolidine-2-carboxamide
CID 18782249

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-[2,4-dichloro-3-[[2-methyl-4-(trifluoromethyl)quinolin-8-yl]oxymethyl]phenyl]sulfonylpyrrolidin-2-yl]methanol?
The IUPAC name of [(2S)-1-[2,4-dichloro-3-[[2-methyl-4-(trifluoromethyl)quinolin-8-yl]oxymethyl]phenyl]sulfonylpyrrolidin-2-yl]methanol (CID 162657870) is [(2S)-1-[2,4-dichloro-3-[[2-methyl-4-(trifluoromethyl)quinolin-8-yl]oxymethyl]phenyl]sulfonylpyrrolidin-2-yl]methanol.
What is the SMILES notation for [(2S)-1-[2,4-dichloro-3-[[2-methyl-4-(trifluoromethyl)quinolin-8-yl]oxymethyl]phenyl]sulfonylpyrrolidin-2-yl]methanol?
The canonical SMILES for [(2S)-1-[2,4-dichloro-3-[[2-methyl-4-(trifluoromethyl)quinolin-8-yl]oxymethyl]phenyl]sulfonylpyrrolidin-2-yl]methanol is Cc1cc(C(F)(F)F)c2cccc(OCc3c(Cl)ccc(S(=O)(=O)N4CCC[C@H]4CO)c3Cl)c2n1.
What is the InChIKey of [(2S)-1-[2,4-dichloro-3-[[2-methyl-4-(trifluoromethyl)quinolin-8-yl]oxymethyl]phenyl]sulfonylpyrrolidin-2-yl]methanol?
The InChIKey is VFQOFULVYSRURQ-AWEZNQCLSA-N. The full InChI is InChI=1S/C23H21Cl2F3N2O4S/c1-13-10-17(23(26,27)28)15-5-2-6-19(22(15)29-13)34-12-16-18(24)7-8-20(21(16)25)35(32,33)30-9-3-4-14(30)11-31/h2,5-8,10,14,31H,3-4,9,11-12H2,1H3/t14-/m0/s1.
What are the key properties of [(2S)-1-[2,4-dichloro-3-[[2-methyl-4-(trifluoromethyl)quinolin-8-yl]oxymethyl]phenyl]sulfonylpyrrolidin-2-yl]methanol?
[(2S)-1-[2,4-dichloro-3-[[2-methyl-4-(trifluoromethyl)quinolin-8-yl]oxymethyl]phenyl]sulfonylpyrrolidin-2-yl]methanol has a molecular weight of 549.40 g/mol, XLogP of 5.59, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-[2,4-dichloro-3-[[2-methyl-4-(trifluoromethyl)quinolin-8-yl]oxymethyl]phenyl]sulfonylpyrrolidin-2-yl]methanol is sourced from PubChem (CID 162657870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).