N-[2-[(3,5-dichloro-2-hydroxyanilino)methyl]quinolin-8-yl]-4-(trifluoromethyl)benzenesulfinamide

C23H16Cl2F3N3O2S — CID 142610168

IUPACN-[2-[(3,5-dichloro-2-hydroxyanilino)methyl]quinolin-8-yl]-4-(trifluoromethyl)benzenesulfinamide
SMILESO=S(Nc1cccc2ccc(CNc3cc(Cl)cc(Cl)c3O)nc12)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C23H16Cl2F3N3O2S/c24-15-10-18(25)22(32)20(11-15)29-12-16-7-4-13-2-1-3-19(21(13)30-16)31-34(33)17-8-5-14(6-9-17)23(26,27)28/h1-11,29,31-32H,12H2
InChIKeyAYWYTTKDPBNGPS-UHFFFAOYSA-N
MW526.37 g/mol
LogP7.01
Rot. Bonds6

About N-[2-[(3,5-dichloro-2-hydroxyanilino)methyl]quinolin-8-yl]-4-(trifluoromethyl)benzenesulfinamide

N-[2-[(3,5-dichloro-2-hydroxyanilino)methyl]quinolin-8-yl]-4-(trifluoromethyl)benzenesulfinamide (PubChem CID 142610168) has the molecular formula C23H16Cl2F3N3O2S and a molecular weight of 526.37 g/mol. Its IUPAC name is N-[2-[(3,5-dichloro-2-hydroxyanilino)methyl]quinolin-8-yl]-4-(trifluoromethyl)benzenesulfinamide.

Molecular Properties

Compound NameN-[2-[(3,5-dichloro-2-hydroxyanilino)methyl]quinolin-8-yl]-4-(trifluoromethyl)benzenesulfinamide
PubChem CID142610168
Molecular FormulaC23H16Cl2F3N3O2S
Molecular Weight526.37 g/mol
Exact Mass525.03
IUPAC NameN-[2-[(3,5-dichloro-2-hydroxyanilino)methyl]quinolin-8-yl]-4-(trifluoromethyl)benzenesulfinamide
SMILESO=S(Nc1cccc2ccc(CNc3cc(Cl)cc(Cl)c3O)nc12)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C23H16Cl2F3N3O2S/c24-15-10-18(25)22(32)20(11-15)29-12-16-7-4-13-2-1-3-19(21(13)30-16)31-34(33)17-8-5-14(6-9-17)23(26,27)28/h1-11,29,31-32H,12H2
InChIKeyAYWYTTKDPBNGPS-UHFFFAOYSA-N
XLogP7.01
TPSA74.25 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500526.37
LogP ≤ 57.01
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[2-[(3,5-dichloro-2-hydroxyanilino)methyl]quinolin-8-yl]-4-(trifluoromethyl)benzenesulfinamide?
The IUPAC name of N-[2-[(3,5-dichloro-2-hydroxyanilino)methyl]quinolin-8-yl]-4-(trifluoromethyl)benzenesulfinamide (CID 142610168) is N-[2-[(3,5-dichloro-2-hydroxyanilino)methyl]quinolin-8-yl]-4-(trifluoromethyl)benzenesulfinamide.
What is the SMILES notation for N-[2-[(3,5-dichloro-2-hydroxyanilino)methyl]quinolin-8-yl]-4-(trifluoromethyl)benzenesulfinamide?
The canonical SMILES for N-[2-[(3,5-dichloro-2-hydroxyanilino)methyl]quinolin-8-yl]-4-(trifluoromethyl)benzenesulfinamide is O=S(Nc1cccc2ccc(CNc3cc(Cl)cc(Cl)c3O)nc12)c1ccc(C(F)(F)F)cc1.
What is the InChIKey of N-[2-[(3,5-dichloro-2-hydroxyanilino)methyl]quinolin-8-yl]-4-(trifluoromethyl)benzenesulfinamide?
The InChIKey is AYWYTTKDPBNGPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H16Cl2F3N3O2S/c24-15-10-18(25)22(32)20(11-15)29-12-16-7-4-13-2-1-3-19(21(13)30-16)31-34(33)17-8-5-14(6-9-17)23(26,27)28/h1-11,29,31-32H,12H2.
What are the key properties of N-[2-[(3,5-dichloro-2-hydroxyanilino)methyl]quinolin-8-yl]-4-(trifluoromethyl)benzenesulfinamide?
N-[2-[(3,5-dichloro-2-hydroxyanilino)methyl]quinolin-8-yl]-4-(trifluoromethyl)benzenesulfinamide has a molecular weight of 526.37 g/mol, XLogP of 7.01, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(3,5-dichloro-2-hydroxyanilino)methyl]quinolin-8-yl]-4-(trifluoromethyl)benzenesulfinamide is sourced from PubChem (CID 142610168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).