N-[2-fluoro-4-[2-methyl-8-(trifluoromethyl)quinolin-4-yl]oxyphenyl]-4-phenylbenzenesulfonamide

C29H20F4N2O3S — CID 58229353

IUPACN-[2-fluoro-4-[2-methyl-8-(trifluoromethyl)quinolin-4-yl]oxyphenyl]-4-phenylbenzenesulfonamide
SMILESCc1cc(Oc2ccc(NS(=O)(=O)c3ccc(-c4ccccc4)cc3)c(F)c2)c2cccc(C(F)(F)F)c2n1
InChIInChI=1S/C29H20F4N2O3S/c1-18-16-27(23-8-5-9-24(28(23)34-18)29(31,32)33)38-21-12-15-26(25(30)17-21)35-39(36,37)22-13-10-20(11-14-22)19-6-3-2-4-7-19/h2-17,35H,1H3
InChIKeyWAGDSFPOJZZJNO-UHFFFAOYSA-N
MW552.55 g/mol
LogP7.96
Rot. Bonds6

About N-[2-fluoro-4-[2-methyl-8-(trifluoromethyl)quinolin-4-yl]oxyphenyl]-4-phenylbenzenesulfonamide

N-[2-fluoro-4-[2-methyl-8-(trifluoromethyl)quinolin-4-yl]oxyphenyl]-4-phenylbenzenesulfonamide (PubChem CID 58229353) has the molecular formula C29H20F4N2O3S and a molecular weight of 552.55 g/mol. Its IUPAC name is N-[2-fluoro-4-[2-methyl-8-(trifluoromethyl)quinolin-4-yl]oxyphenyl]-4-phenylbenzenesulfonamide.

Molecular Properties

Compound NameN-[2-fluoro-4-[2-methyl-8-(trifluoromethyl)quinolin-4-yl]oxyphenyl]-4-phenylbenzenesulfonamide
PubChem CID58229353
Molecular FormulaC29H20F4N2O3S
Molecular Weight552.55 g/mol
Exact Mass552.11
IUPAC NameN-[2-fluoro-4-[2-methyl-8-(trifluoromethyl)quinolin-4-yl]oxyphenyl]-4-phenylbenzenesulfonamide
SMILESCc1cc(Oc2ccc(NS(=O)(=O)c3ccc(-c4ccccc4)cc3)c(F)c2)c2cccc(C(F)(F)F)c2n1
InChIInChI=1S/C29H20F4N2O3S/c1-18-16-27(23-8-5-9-24(28(23)34-18)29(31,32)33)38-21-12-15-26(25(30)17-21)35-39(36,37)22-13-10-20(11-14-22)19-6-3-2-4-7-19/h2-17,35H,1H3
InChIKeyWAGDSFPOJZZJNO-UHFFFAOYSA-N
XLogP7.96
TPSA68.29 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500552.55
LogP ≤ 57.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[2-fluoro-4-[2-methyl-8-(trifluoromethyl)quinolin-4-yl]oxyphenyl]-4-phenylbenzenesulfonamide?
The IUPAC name of N-[2-fluoro-4-[2-methyl-8-(trifluoromethyl)quinolin-4-yl]oxyphenyl]-4-phenylbenzenesulfonamide (CID 58229353) is N-[2-fluoro-4-[2-methyl-8-(trifluoromethyl)quinolin-4-yl]oxyphenyl]-4-phenylbenzenesulfonamide.
What is the SMILES notation for N-[2-fluoro-4-[2-methyl-8-(trifluoromethyl)quinolin-4-yl]oxyphenyl]-4-phenylbenzenesulfonamide?
The canonical SMILES for N-[2-fluoro-4-[2-methyl-8-(trifluoromethyl)quinolin-4-yl]oxyphenyl]-4-phenylbenzenesulfonamide is Cc1cc(Oc2ccc(NS(=O)(=O)c3ccc(-c4ccccc4)cc3)c(F)c2)c2cccc(C(F)(F)F)c2n1.
What is the InChIKey of N-[2-fluoro-4-[2-methyl-8-(trifluoromethyl)quinolin-4-yl]oxyphenyl]-4-phenylbenzenesulfonamide?
The InChIKey is WAGDSFPOJZZJNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H20F4N2O3S/c1-18-16-27(23-8-5-9-24(28(23)34-18)29(31,32)33)38-21-12-15-26(25(30)17-21)35-39(36,37)22-13-10-20(11-14-22)19-6-3-2-4-7-19/h2-17,35H,1H3.
What are the key properties of N-[2-fluoro-4-[2-methyl-8-(trifluoromethyl)quinolin-4-yl]oxyphenyl]-4-phenylbenzenesulfonamide?
N-[2-fluoro-4-[2-methyl-8-(trifluoromethyl)quinolin-4-yl]oxyphenyl]-4-phenylbenzenesulfonamide has a molecular weight of 552.55 g/mol, XLogP of 7.96, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-fluoro-4-[2-methyl-8-(trifluoromethyl)quinolin-4-yl]oxyphenyl]-4-phenylbenzenesulfonamide is sourced from PubChem (CID 58229353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).