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

C23H16Cl2F3N3O3S — CID 155381156

IUPACN-[2-[(3,5-dichloro-2-hydroxyanilino)methyl]quinolin-8-yl]-4-(trifluoromethyl)benzenesulfonamide
SMILESO=S(=O)(Nc1cccc2ccc(CNc3cc(Cl)cc(Cl)c3O)nc12)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C23H16Cl2F3N3O3S/c24-15-10-18(25)22(32)20(11-15)29-12-16-7-4-13-2-1-3-19(21(13)30-16)31-35(33,34)17-8-5-14(6-9-17)23(26,27)28/h1-11,29,31-32H,12H2
InChIKeyUTVOBOBJFHTCGS-UHFFFAOYSA-N
MW542.37 g/mol
LogP6.68
Rot. Bonds6

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

N-[2-[(3,5-dichloro-2-hydroxyanilino)methyl]quinolin-8-yl]-4-(trifluoromethyl)benzenesulfonamide (PubChem CID 155381156) has the molecular formula C23H16Cl2F3N3O3S and a molecular weight of 542.37 g/mol. Its IUPAC name is N-[2-[(3,5-dichloro-2-hydroxyanilino)methyl]quinolin-8-yl]-4-(trifluoromethyl)benzenesulfonamide.

Molecular Properties

Compound NameN-[2-[(3,5-dichloro-2-hydroxyanilino)methyl]quinolin-8-yl]-4-(trifluoromethyl)benzenesulfonamide
PubChem CID155381156
Molecular FormulaC23H16Cl2F3N3O3S
Molecular Weight542.37 g/mol
Exact Mass541.02
IUPAC NameN-[2-[(3,5-dichloro-2-hydroxyanilino)methyl]quinolin-8-yl]-4-(trifluoromethyl)benzenesulfonamide
SMILESO=S(=O)(Nc1cccc2ccc(CNc3cc(Cl)cc(Cl)c3O)nc12)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C23H16Cl2F3N3O3S/c24-15-10-18(25)22(32)20(11-15)29-12-16-7-4-13-2-1-3-19(21(13)30-16)31-35(33,34)17-8-5-14(6-9-17)23(26,27)28/h1-11,29,31-32H,12H2
InChIKeyUTVOBOBJFHTCGS-UHFFFAOYSA-N
XLogP6.68
TPSA91.32 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500542.37
LogP ≤ 56.68
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[2-[(3,5-dichloro-2-hydroxyanilino)methyl]quinolin-8-yl]-4-(trifluoromethyl)benzenesulfinamide
CID 142610168
2-nitro-1-[[8-[[4-(trifluoromethyl)phenyl]sulfonylamino]quinolin-2-yl]methyl]guanidine
CID 142609933
N-[2-[[8-[[4-(trifluoromethyl)phenyl]sulfonylamino]quinolin-2-yl]methylamino]ethyl]acetamide
CID 142610126
N-[2-[(2-methoxyethylamino)methyl]quinolin-8-yl]-4-(trifluoromethyl)benzenesulfonamide
CID 148662887
2-[2-[[8-[[4-(trifluoromethyl)phenyl]sulfonylamino]quinolin-2-yl]methylamino]ethyl]guanidine
CID 155381041
2,2,2-trifluoro-N-methyl-N-[2-[[8-[[4-(trifluoromethyl)phenyl]sulfonylamino]quinolin-2-yl]methylamino]acetyl]acetamide
CID 155646643
N-(3-chloro-4-hydroxynaphthalen-1-yl)-4-(trifluoromethyl)benzenesulfonamide
CID 58565728
2-[[8-[[4-(trifluoromethyl)phenyl]sulfanylamino]quinolin-2-yl]methylamino]phenol
CID 142610111
N-(2,6-dichlorophenyl)-4-(trifluoromethyl)benzenesulfonamide
CID 112769183
3-amino-N-[2-(methylaminomethyl)quinolin-8-yl]benzenesulfonamide
CID 155380991
4-chloro-N-(3-chloro-2-hydroxyphenyl)benzenesulfonamide
CID 78995718
3-[[2-(methylaminomethyl)quinolin-8-yl]sulfamoyl]benzamide
CID 155381106

Frequently Asked Questions

What is the IUPAC name of N-[2-[(3,5-dichloro-2-hydroxyanilino)methyl]quinolin-8-yl]-4-(trifluoromethyl)benzenesulfonamide?
The IUPAC name of N-[2-[(3,5-dichloro-2-hydroxyanilino)methyl]quinolin-8-yl]-4-(trifluoromethyl)benzenesulfonamide (CID 155381156) is N-[2-[(3,5-dichloro-2-hydroxyanilino)methyl]quinolin-8-yl]-4-(trifluoromethyl)benzenesulfonamide.
What is the SMILES notation for N-[2-[(3,5-dichloro-2-hydroxyanilino)methyl]quinolin-8-yl]-4-(trifluoromethyl)benzenesulfonamide?
The canonical SMILES for N-[2-[(3,5-dichloro-2-hydroxyanilino)methyl]quinolin-8-yl]-4-(trifluoromethyl)benzenesulfonamide is O=S(=O)(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)benzenesulfonamide?
The InChIKey is UTVOBOBJFHTCGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H16Cl2F3N3O3S/c24-15-10-18(25)22(32)20(11-15)29-12-16-7-4-13-2-1-3-19(21(13)30-16)31-35(33,34)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)benzenesulfonamide?
N-[2-[(3,5-dichloro-2-hydroxyanilino)methyl]quinolin-8-yl]-4-(trifluoromethyl)benzenesulfonamide has a molecular weight of 542.37 g/mol, XLogP of 6.68, 6 rotatable bonds, 3 hydrogen bond donors, and 5 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)benzenesulfonamide is sourced from PubChem (CID 155381156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).