2,4-dichloro-3-[(2,4-dimethylquinolin-8-yl)oxymethyl]benzenesulfonic acid

C18H15Cl2NO4S — CID 87616267

IUPAC2,4-dichloro-3-[(2,4-dimethylquinolin-8-yl)oxymethyl]benzenesulfonic acid
SMILESCc1cc(C)c2cccc(OCc3c(Cl)ccc(S(=O)(=O)O)c3Cl)c2n1
InChIInChI=1S/C18H15Cl2NO4S/c1-10-8-11(2)21-18-12(10)4-3-5-15(18)25-9-13-14(19)6-7-16(17(13)20)26(22,23)24/h3-8H,9H2,1-2H3,(H,22,23,24)
InChIKeyCHFUPCBBCQCPOS-UHFFFAOYSA-N
MW412.29 g/mol
LogP4.98
Rot. Bonds4

About 2,4-dichloro-3-[(2,4-dimethylquinolin-8-yl)oxymethyl]benzenesulfonic acid

2,4-dichloro-3-[(2,4-dimethylquinolin-8-yl)oxymethyl]benzenesulfonic acid (PubChem CID 87616267) has the molecular formula C18H15Cl2NO4S and a molecular weight of 412.29 g/mol. Its IUPAC name is 2,4-dichloro-3-[(2,4-dimethylquinolin-8-yl)oxymethyl]benzenesulfonic acid.

Molecular Properties

Compound Name2,4-dichloro-3-[(2,4-dimethylquinolin-8-yl)oxymethyl]benzenesulfonic acid
PubChem CID87616267
Molecular FormulaC18H15Cl2NO4S
Molecular Weight412.29 g/mol
Exact Mass411.01
IUPAC Name2,4-dichloro-3-[(2,4-dimethylquinolin-8-yl)oxymethyl]benzenesulfonic acid
SMILESCc1cc(C)c2cccc(OCc3c(Cl)ccc(S(=O)(=O)O)c3Cl)c2n1
InChIInChI=1S/C18H15Cl2NO4S/c1-10-8-11(2)21-18-12(10)4-3-5-15(18)25-9-13-14(19)6-7-16(17(13)20)26(22,23)24/h3-8H,9H2,1-2H3,(H,22,23,24)
InChIKeyCHFUPCBBCQCPOS-UHFFFAOYSA-N
XLogP4.98
TPSA76.49 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.29
LogP ≤ 54.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

8-[(2,6-dichloro-3-pyrrolidin-1-ylsulfonylphenyl)methoxy]-2,4-dimethylquinoline
CID 141160203
(2S,4R)-1-[2,4-dichloro-3-[(2,4-dimethylquinolin-8-yl)oxymethyl]phenyl]sulfonyl-4-hydroxypyrrolidine-2-carboxylic acid
CID 15380618
2,4-dichloro-3-[(4-chloro-2-methylquinolin-8-yl)oxymethyl]aniline
CID 22113156
methylsulfonyl 2,4-dichloro-3-[[2-methyl-4-(1,2,4-triazol-1-yl)quinolin-8-yl]oxymethyl]benzenesulfonate
CID 158595492
4-[4-[1-[2,4-dichloro-3-[(2,4-dimethylquinolin-8-yl)oxymethyl]phenyl]sulfonylpyrrolidine-2-carbonyl]piperazine-1-carbonyl]benzonitrile
CID 18782265
N-[4-[4-(5-aminopentanoyl)piperazine-1-carbonyl]oxan-4-yl]-2,4-dichloro-3-[(2,4-dimethylquinolin-8-yl)oxymethyl]benzenesulfonamide
CID 57396534
[(2S)-1-[2,4-dichloro-3-[[2-methyl-4-(trifluoromethyl)quinolin-8-yl]oxymethyl]phenyl]sulfonylpyrrolidin-2-yl]methanol
CID 162657870
N-[1-[4-[(3S)-3-amino-7-(dimethylamino)heptanoyl]piperazin-1-yl]-2-methyl-1-oxopropan-2-yl]-2,4-dichloro-3-[(2,4-dimethylquinolin-8-yl)oxymethyl]benzenesulfonamide
CID 11600186
N-[(4-carbamothioylphenyl)methyl]-1-[[2,4-dichloro-3-[(2,4-dimethylquinolin-8-yl)oxymethyl]phenyl]sulfonylmethyl]pyrrolidine-2-carboxamide
CID 57111644
N-[1-[4-[2-amino-6-(dimethylamino)hexanoyl]piperazin-1-yl]cyclopentyl]-2,4-dichloro-3-[(2,4-dimethylquinolin-8-yl)oxymethyl]benzenesulfonamide
CID 74960843
[(2S)-1-[2,4-dichloro-3-[(2,4-dimethylquinolin-8-yl)oxymethyl]phenyl]sulfonylpyrrolidin-2-yl]-[4-(4-methanehydrazonoylbenzoyl)-1,4-diazepan-1-yl]methanone
CID 67587635
N-[1-[4-[2-amino-6-(dimethylamino)hexanoyl]piperazine-1-carbonyl]cyclopentyl]-2,4-dichloro-3-[(2,4-dimethylquinolin-8-yl)oxymethyl]benzenesulfonamide
CID 68970066

Frequently Asked Questions

What is the IUPAC name of 2,4-dichloro-3-[(2,4-dimethylquinolin-8-yl)oxymethyl]benzenesulfonic acid?
The IUPAC name of 2,4-dichloro-3-[(2,4-dimethylquinolin-8-yl)oxymethyl]benzenesulfonic acid (CID 87616267) is 2,4-dichloro-3-[(2,4-dimethylquinolin-8-yl)oxymethyl]benzenesulfonic acid.
What is the SMILES notation for 2,4-dichloro-3-[(2,4-dimethylquinolin-8-yl)oxymethyl]benzenesulfonic acid?
The canonical SMILES for 2,4-dichloro-3-[(2,4-dimethylquinolin-8-yl)oxymethyl]benzenesulfonic acid is Cc1cc(C)c2cccc(OCc3c(Cl)ccc(S(=O)(=O)O)c3Cl)c2n1.
What is the InChIKey of 2,4-dichloro-3-[(2,4-dimethylquinolin-8-yl)oxymethyl]benzenesulfonic acid?
The InChIKey is CHFUPCBBCQCPOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15Cl2NO4S/c1-10-8-11(2)21-18-12(10)4-3-5-15(18)25-9-13-14(19)6-7-16(17(13)20)26(22,23)24/h3-8H,9H2,1-2H3,(H,22,23,24).
What are the key properties of 2,4-dichloro-3-[(2,4-dimethylquinolin-8-yl)oxymethyl]benzenesulfonic acid?
2,4-dichloro-3-[(2,4-dimethylquinolin-8-yl)oxymethyl]benzenesulfonic acid has a molecular weight of 412.29 g/mol, XLogP of 4.98, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-dichloro-3-[(2,4-dimethylquinolin-8-yl)oxymethyl]benzenesulfonic acid is sourced from PubChem (CID 87616267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).