CID 158285310

C79H62BBrCl3F3N6O17PS3 — CID 158285310

IUPAC—
SMILESC.COc1cc(-c2cc(F)cc(Cl)c2)ccc1-n1c(=O)ccc2cc(S(=O)(=O)Cc3ccon3)ccc21.COc1cc(-c2cc(F)cc(Cl)c2)ccc1-n1c(=O)ccc2cc(S(=O)(=O)Cc3ccon3)ccc21.COc1cc(Br)ccc1-n1c(=O)ccc2cc(S(=O)(=O)Cc3ccon3)ccc21.O[B]Oc1cc(F)cc(Cl)c1.P
InChIInChI=1S/2C26H18ClFN2O5S.C20H15BrN2O5S.C6H4BClFO2.CH4.H3P/c2*1-34-25-13-16(18-10-19(27)14-20(28)11-18)2-5-24(25)30-23-6-4-22(12-17(23)3-7-26(30)31)36(32,33)15-21-8-9-35-29-21;1-27-19-11-14(21)3-5-18(19)23-17-6-4-16(10-13(17)2-7-20(23)24)29(25,26)12-15-8-9-28-22-15;8-4-1-5(9)3-6(2-4)11-7-10;;/h2*2-14H,15H2,1H3;2-11H,12H2,1H3;1-3,10H;1H4;1H3
InChIKeyZPJFXODALLTOMG-UHFFFAOYSA-N
MW1748.63 g/mol
LogP16.64
Rot. Bonds19

About CID 158285310

CID 158285310 (PubChem CID 158285310) has the molecular formula C79H62BBrCl3F3N6O17PS3 and a molecular weight of 1748.63 g/mol.

Molecular Properties

Compound NameCID 158285310
PubChem CID158285310
Molecular FormulaC79H62BBrCl3F3N6O17PS3
Molecular Weight1748.63 g/mol
Exact Mass1745.14
IUPAC Name—
SMILESC.COc1cc(-c2cc(F)cc(Cl)c2)ccc1-n1c(=O)ccc2cc(S(=O)(=O)Cc3ccon3)ccc21.COc1cc(-c2cc(F)cc(Cl)c2)ccc1-n1c(=O)ccc2cc(S(=O)(=O)Cc3ccon3)ccc21.COc1cc(Br)ccc1-n1c(=O)ccc2cc(S(=O)(=O)Cc3ccon3)ccc21.O[B]Oc1cc(F)cc(Cl)c1.P
InChIInChI=1S/2C26H18ClFN2O5S.C20H15BrN2O5S.C6H4BClFO2.CH4.H3P/c2*1-34-25-13-16(18-10-19(27)14-20(28)11-18)2-5-24(25)30-23-6-4-22(12-17(23)3-7-26(30)31)36(32,33)15-21-8-9-35-29-21;1-27-19-11-14(21)3-5-18(19)23-17-6-4-16(10-13(17)2-7-20(23)24)29(25,26)12-15-8-9-28-22-15;8-4-1-5(9)3-6(2-4)11-7-10;;/h2*2-14H,15H2,1H3;2-11H,12H2,1H3;1-3,10H;1H4;1H3
InChIKeyZPJFXODALLTOMG-UHFFFAOYSA-N
XLogP16.64
TPSA303.66 Ų
H-Bond Donors1
H-Bond Acceptors23
Rotatable Bonds19
Heavy Atoms114
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001748.63
LogP ≤ 516.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1023

Computed Properties (RDKit)

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

Analyze CID 158285310 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

CID 157121611
CID 157121611
1-(4-bromo-2-methoxyphenyl)-6-(1,2-oxazol-3-ylmethylsulfonyl)quinolin-2-one;(2,3,4,5,6-pentafluorophenyl) 1-(4-bromo-2-methoxyphenyl)-2-oxoquinoline-6-sulfonate
CID 158857531
1-[4-(3-chloro-5-fluorophenyl)-5-fluoro-2-methoxyphenyl]-N-(1,2-oxazol-3-yl)-2-oxoquinoline-6-sulfonamide;1-[4-(3,5-dichlorophenyl)-5-fluoro-2-methoxyphenyl]-N-(1,2-oxazol-3-yl)-2-oxoquinoline-6-sulfonamide;methane;phosphane
CID 159791613
1-(4-bromo-2-methoxyphenyl)-6-(1,2-oxazol-3-ylmethylsulfonyl)quinoxalin-2-one;1-(4-bromo-2-methoxyphenyl)-2-oxoquinoxaline-6-sulfonyl chloride;1,2-oxazol-3-amine
CID 160671602
1-[2-methoxy-4-[3-(trifluoromethyl)phenyl]phenyl]-6-(pyrimidin-4-ylmethylsulfonyl)quinolin-2-one
CID 160548159
1-[4-(4-chloro-3-methylphenyl)-5-fluoro-2-methoxyphenyl]-6-(pyrazin-2-ylmethylsulfonyl)quinolin-2-one;phosphane
CID 159025210
CID 159504349
CID 159504349
1-(4-bromo-5-fluoro-2-methoxyphenyl)-N-(1,2-oxazol-3-yl)-2-oxoquinoline-6-sulfonamide;(5-chloro-3-pyridinyl)boronic acid;bis(1-[4-(5-chloro-3-pyridinyl)-5-fluoro-2-methoxyphenyl]-N-(1,2-oxazol-3-yl)-2-oxoquinoline-6-sulfonamide);phosphane
CID 159500030
1-[5-fluoro-2-methoxy-4-(2,2,3,3,3-pentafluoropropyl)phenyl]-N-(1,2-oxazol-3-yl)-2-oxoquinoline-6-sulfonamide;phosphane
CID 157198313
1-(4-bromo-2-methoxyphenyl)-7-fluoro-N-[(4-methoxyphenyl)methyl]-N-(1,2-oxazol-3-yl)-2-oxoquinoline-6-sulfonamide
CID 162497848
1-[4-(4-chloro-3-methylphenyl)-2-methoxyphenyl]-N-(5-fluoro-2-pyridinyl)-2-oxoquinoline-6-sulfonamide
CID 86344331
CID 159606051
CID 159606051

Frequently Asked Questions

What is the IUPAC name of CID 158285310?
The IUPAC name of CID 158285310 (CID 158285310) is not available.
What is the SMILES notation for CID 158285310?
The canonical SMILES for CID 158285310 is C.COc1cc(-c2cc(F)cc(Cl)c2)ccc1-n1c(=O)ccc2cc(S(=O)(=O)Cc3ccon3)ccc21.COc1cc(-c2cc(F)cc(Cl)c2)ccc1-n1c(=O)ccc2cc(S(=O)(=O)Cc3ccon3)ccc21.COc1cc(Br)ccc1-n1c(=O)ccc2cc(S(=O)(=O)Cc3ccon3)ccc21.O[B]Oc1cc(F)cc(Cl)c1.P.
What is the InChIKey of CID 158285310?
The InChIKey is ZPJFXODALLTOMG-UHFFFAOYSA-N. The full InChI is InChI=1S/2C26H18ClFN2O5S.C20H15BrN2O5S.C6H4BClFO2.CH4.H3P/c2*1-34-25-13-16(18-10-19(27)14-20(28)11-18)2-5-24(25)30-23-6-4-22(12-17(23)3-7-26(30)31)36(32,33)15-21-8-9-35-29-21;1-27-19-11-14(21)3-5-18(19)23-17-6-4-16(10-13(17)2-7-20(23)24)29(25,26)12-15-8-9-28-22-15;8-4-1-5(9)3-6(2-4)11-7-10;;/h2*2-14H,15H2,1H3;2-11H,12H2,1H3;1-3,10H;1H4;1H3.
What are the key properties of CID 158285310?
CID 158285310 has a molecular weight of 1748.63 g/mol, XLogP of 16.64, 19 rotatable bonds, 1 hydrogen bond donors, and 23 hydrogen bond acceptors.
Where does this data come from?
All data for CID 158285310 is sourced from PubChem (CID 158285310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).