3-[[3-bromo-4-[5-chloro-4-(3-fluorophenyl)-2-methoxyphenyl]quinolin-7-yl]sulfonylmethyl]-1,2-oxazole;4-[5-chloro-4-(3-fluorophenyl)-2-methoxyphenyl]-7-(1,2-oxazol-3-ylmethylsulfonyl)quinolin-3-amine;2-methylpropane-2-sulfinamide

C56H47BrCl2F2N6O9S3 — CID 158234867

IUPAC3-[[3-bromo-4-[5-chloro-4-(3-fluorophenyl)-2-methoxyphenyl]quinolin-7-yl]sulfonylmethyl]-1,2-oxazole;4-[5-chloro-4-(3-fluorophenyl)-2-methoxyphenyl]-7-(1,2-oxazol-3-ylmethylsulfonyl)quinolin-3-amine;2-methylpropane-2-sulfinamide
SMILESCC(C)(C)S(N)=O.COc1cc(-c2cccc(F)c2)c(Cl)cc1-c1c(Br)cnc2cc(S(=O)(=O)Cc3ccon3)ccc12.COc1cc(-c2cccc(F)c2)c(Cl)cc1-c1c(N)cnc2cc(S(=O)(=O)Cc3ccon3)ccc12
InChIInChI=1S/C26H17BrClFN2O4S.C26H19ClFN3O4S.C4H11NOS/c1-34-25-12-20(15-3-2-4-16(29)9-15)23(28)11-21(25)26-19-6-5-18(10-24(19)30-13-22(26)27)36(32,33)14-17-7-8-35-31-17;1-34-25-12-20(15-3-2-4-16(28)9-15)22(27)11-21(25)26-19-6-5-18(10-24(19)30-13-23(26)29)36(32,33)14-17-7-8-35-31-17;1-4(2,3)7(5)6/h2-13H,14H2,1H3;2-13H,14,29H2,1H3;5H2,1-3H3
InChIKeyGEVKFGTYQRMECW-UHFFFAOYSA-N
MW1233.03 g/mol
LogP13.42
Rot. Bonds12

About 3-[[3-bromo-4-[5-chloro-4-(3-fluorophenyl)-2-methoxyphenyl]quinolin-7-yl]sulfonylmethyl]-1,2-oxazole;4-[5-chloro-4-(3-fluorophenyl)-2-methoxyphenyl]-7-(1,2-oxazol-3-ylmethylsulfonyl)quinolin-3-amine;2-methylpropane-2-sulfinamide

3-[[3-bromo-4-[5-chloro-4-(3-fluorophenyl)-2-methoxyphenyl]quinolin-7-yl]sulfonylmethyl]-1,2-oxazole;4-[5-chloro-4-(3-fluorophenyl)-2-methoxyphenyl]-7-(1,2-oxazol-3-ylmethylsulfonyl)quinolin-3-amine;2-methylpropane-2-sulfinamide (PubChem CID 158234867) has the molecular formula C56H47BrCl2F2N6O9S3 and a molecular weight of 1233.03 g/mol. Its IUPAC name is 3-[[3-bromo-4-[5-chloro-4-(3-fluorophenyl)-2-methoxyphenyl]quinolin-7-yl]sulfonylmethyl]-1,2-oxazole;4-[5-chloro-4-(3-fluorophenyl)-2-methoxyphenyl]-7-(1,2-oxazol-3-ylmethylsulfonyl)quinolin-3-amine;2-methylpropane-2-sulfinamide.

Molecular Properties

Compound Name3-[[3-bromo-4-[5-chloro-4-(3-fluorophenyl)-2-methoxyphenyl]quinolin-7-yl]sulfonylmethyl]-1,2-oxazole;4-[5-chloro-4-(3-fluorophenyl)-2-methoxyphenyl]-7-(1,2-oxazol-3-ylmethylsulfonyl)quinolin-3-amine;2-methylpropane-2-sulfinamide
PubChem CID158234867
Molecular FormulaC56H47BrCl2F2N6O9S3
Molecular Weight1233.03 g/mol
Exact Mass1230.11
IUPAC Name3-[[3-bromo-4-[5-chloro-4-(3-fluorophenyl)-2-methoxyphenyl]quinolin-7-yl]sulfonylmethyl]-1,2-oxazole;4-[5-chloro-4-(3-fluorophenyl)-2-methoxyphenyl]-7-(1,2-oxazol-3-ylmethylsulfonyl)quinolin-3-amine;2-methylpropane-2-sulfinamide
SMILESCC(C)(C)S(N)=O.COc1cc(-c2cccc(F)c2)c(Cl)cc1-c1c(Br)cnc2cc(S(=O)(=O)Cc3ccon3)ccc12.COc1cc(-c2cccc(F)c2)c(Cl)cc1-c1c(N)cnc2cc(S(=O)(=O)Cc3ccon3)ccc12
InChIInChI=1S/C26H17BrClFN2O4S.C26H19ClFN3O4S.C4H11NOS/c1-34-25-12-20(15-3-2-4-16(29)9-15)23(28)11-21(25)26-19-6-5-18(10-24(19)30-13-22(26)27)36(32,33)14-17-7-8-35-31-17;1-34-25-12-20(15-3-2-4-16(28)9-15)22(27)11-21(25)26-19-6-5-18(10-24(19)30-13-23(26)29)36(32,33)14-17-7-8-35-31-17;1-4(2,3)7(5)6/h2-13H,14H2,1H3;2-13H,14,29H2,1H3;5H2,1-3H3
InChIKeyGEVKFGTYQRMECW-UHFFFAOYSA-N
XLogP13.42
TPSA233.69 Ų
H-Bond Donors2
H-Bond Acceptors14
Rotatable Bonds12
Heavy Atoms79
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001233.03
LogP ≤ 513.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1014

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Frequently Asked Questions

What is the IUPAC name of 3-[[3-bromo-4-[5-chloro-4-(3-fluorophenyl)-2-methoxyphenyl]quinolin-7-yl]sulfonylmethyl]-1,2-oxazole;4-[5-chloro-4-(3-fluorophenyl)-2-methoxyphenyl]-7-(1,2-oxazol-3-ylmethylsulfonyl)quinolin-3-amine;2-methylpropane-2-sulfinamide?
The IUPAC name of 3-[[3-bromo-4-[5-chloro-4-(3-fluorophenyl)-2-methoxyphenyl]quinolin-7-yl]sulfonylmethyl]-1,2-oxazole;4-[5-chloro-4-(3-fluorophenyl)-2-methoxyphenyl]-7-(1,2-oxazol-3-ylmethylsulfonyl)quinolin-3-amine;2-methylpropane-2-sulfinamide (CID 158234867) is 3-[[3-bromo-4-[5-chloro-4-(3-fluorophenyl)-2-methoxyphenyl]quinolin-7-yl]sulfonylmethyl]-1,2-oxazole;4-[5-chloro-4-(3-fluorophenyl)-2-methoxyphenyl]-7-(1,2-oxazol-3-ylmethylsulfonyl)quinolin-3-amine;2-methylpropane-2-sulfinamide.
What is the SMILES notation for 3-[[3-bromo-4-[5-chloro-4-(3-fluorophenyl)-2-methoxyphenyl]quinolin-7-yl]sulfonylmethyl]-1,2-oxazole;4-[5-chloro-4-(3-fluorophenyl)-2-methoxyphenyl]-7-(1,2-oxazol-3-ylmethylsulfonyl)quinolin-3-amine;2-methylpropane-2-sulfinamide?
The canonical SMILES for 3-[[3-bromo-4-[5-chloro-4-(3-fluorophenyl)-2-methoxyphenyl]quinolin-7-yl]sulfonylmethyl]-1,2-oxazole;4-[5-chloro-4-(3-fluorophenyl)-2-methoxyphenyl]-7-(1,2-oxazol-3-ylmethylsulfonyl)quinolin-3-amine;2-methylpropane-2-sulfinamide is CC(C)(C)S(N)=O.COc1cc(-c2cccc(F)c2)c(Cl)cc1-c1c(Br)cnc2cc(S(=O)(=O)Cc3ccon3)ccc12.COc1cc(-c2cccc(F)c2)c(Cl)cc1-c1c(N)cnc2cc(S(=O)(=O)Cc3ccon3)ccc12.
What is the InChIKey of 3-[[3-bromo-4-[5-chloro-4-(3-fluorophenyl)-2-methoxyphenyl]quinolin-7-yl]sulfonylmethyl]-1,2-oxazole;4-[5-chloro-4-(3-fluorophenyl)-2-methoxyphenyl]-7-(1,2-oxazol-3-ylmethylsulfonyl)quinolin-3-amine;2-methylpropane-2-sulfinamide?
The InChIKey is GEVKFGTYQRMECW-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H17BrClFN2O4S.C26H19ClFN3O4S.C4H11NOS/c1-34-25-12-20(15-3-2-4-16(29)9-15)23(28)11-21(25)26-19-6-5-18(10-24(19)30-13-22(26)27)36(32,33)14-17-7-8-35-31-17;1-34-25-12-20(15-3-2-4-16(28)9-15)22(27)11-21(25)26-19-6-5-18(10-24(19)30-13-23(26)29)36(32,33)14-17-7-8-35-31-17;1-4(2,3)7(5)6/h2-13H,14H2,1H3;2-13H,14,29H2,1H3;5H2,1-3H3.
What are the key properties of 3-[[3-bromo-4-[5-chloro-4-(3-fluorophenyl)-2-methoxyphenyl]quinolin-7-yl]sulfonylmethyl]-1,2-oxazole;4-[5-chloro-4-(3-fluorophenyl)-2-methoxyphenyl]-7-(1,2-oxazol-3-ylmethylsulfonyl)quinolin-3-amine;2-methylpropane-2-sulfinamide?
3-[[3-bromo-4-[5-chloro-4-(3-fluorophenyl)-2-methoxyphenyl]quinolin-7-yl]sulfonylmethyl]-1,2-oxazole;4-[5-chloro-4-(3-fluorophenyl)-2-methoxyphenyl]-7-(1,2-oxazol-3-ylmethylsulfonyl)quinolin-3-amine;2-methylpropane-2-sulfinamide has a molecular weight of 1233.03 g/mol, XLogP of 13.42, 12 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[3-bromo-4-[5-chloro-4-(3-fluorophenyl)-2-methoxyphenyl]quinolin-7-yl]sulfonylmethyl]-1,2-oxazole;4-[5-chloro-4-(3-fluorophenyl)-2-methoxyphenyl]-7-(1,2-oxazol-3-ylmethylsulfonyl)quinolin-3-amine;2-methylpropane-2-sulfinamide is sourced from PubChem (CID 158234867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).