methylsulfonyl 2,4-dichloro-3-[[2-methyl-4-(1,2,4-triazol-1-yl)quinolin-8-yl]oxymethyl]benzenesulfonate

C20H16Cl2N4O6S2 — CID 158595492

IUPACmethylsulfonyl 2,4-dichloro-3-[[2-methyl-4-(1,2,4-triazol-1-yl)quinolin-8-yl]oxymethyl]benzenesulfonate
SMILESCc1cc(-n2cncn2)c2cccc(OCc3c(Cl)ccc(S(=O)(=O)OS(C)(=O)=O)c3Cl)c2n1
InChIInChI=1S/C20H16Cl2N4O6S2/c1-12-8-16(26-11-23-10-24-26)13-4-3-5-17(20(13)25-12)31-9-14-15(21)6-7-18(19(14)22)34(29,30)32-33(2,27)28/h3-8,10-11H,9H2,1-2H3
InChIKeyRCVRPXNUWVKPIF-UHFFFAOYSA-N
MW543.41 g/mol
LogP3.67
Rot. Bonds7

About methylsulfonyl 2,4-dichloro-3-[[2-methyl-4-(1,2,4-triazol-1-yl)quinolin-8-yl]oxymethyl]benzenesulfonate

methylsulfonyl 2,4-dichloro-3-[[2-methyl-4-(1,2,4-triazol-1-yl)quinolin-8-yl]oxymethyl]benzenesulfonate (PubChem CID 158595492) has the molecular formula C20H16Cl2N4O6S2 and a molecular weight of 543.41 g/mol. Its IUPAC name is methylsulfonyl 2,4-dichloro-3-[[2-methyl-4-(1,2,4-triazol-1-yl)quinolin-8-yl]oxymethyl]benzenesulfonate.

Molecular Properties

Compound Namemethylsulfonyl 2,4-dichloro-3-[[2-methyl-4-(1,2,4-triazol-1-yl)quinolin-8-yl]oxymethyl]benzenesulfonate
PubChem CID158595492
Molecular FormulaC20H16Cl2N4O6S2
Molecular Weight543.41 g/mol
Exact Mass541.99
IUPAC Namemethylsulfonyl 2,4-dichloro-3-[[2-methyl-4-(1,2,4-triazol-1-yl)quinolin-8-yl]oxymethyl]benzenesulfonate
SMILESCc1cc(-n2cncn2)c2cccc(OCc3c(Cl)ccc(S(=O)(=O)OS(C)(=O)=O)c3Cl)c2n1
InChIInChI=1S/C20H16Cl2N4O6S2/c1-12-8-16(26-11-23-10-24-26)13-4-3-5-17(20(13)25-12)31-9-14-15(21)6-7-18(19(14)22)34(29,30)32-33(2,27)28/h3-8,10-11H,9H2,1-2H3
InChIKeyRCVRPXNUWVKPIF-UHFFFAOYSA-N
XLogP3.67
TPSA130.34 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500543.41
LogP ≤ 53.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of methylsulfonyl 2,4-dichloro-3-[[2-methyl-4-(1,2,4-triazol-1-yl)quinolin-8-yl]oxymethyl]benzenesulfonate?
The IUPAC name of methylsulfonyl 2,4-dichloro-3-[[2-methyl-4-(1,2,4-triazol-1-yl)quinolin-8-yl]oxymethyl]benzenesulfonate (CID 158595492) is methylsulfonyl 2,4-dichloro-3-[[2-methyl-4-(1,2,4-triazol-1-yl)quinolin-8-yl]oxymethyl]benzenesulfonate.
What is the SMILES notation for methylsulfonyl 2,4-dichloro-3-[[2-methyl-4-(1,2,4-triazol-1-yl)quinolin-8-yl]oxymethyl]benzenesulfonate?
The canonical SMILES for methylsulfonyl 2,4-dichloro-3-[[2-methyl-4-(1,2,4-triazol-1-yl)quinolin-8-yl]oxymethyl]benzenesulfonate is Cc1cc(-n2cncn2)c2cccc(OCc3c(Cl)ccc(S(=O)(=O)OS(C)(=O)=O)c3Cl)c2n1.
What is the InChIKey of methylsulfonyl 2,4-dichloro-3-[[2-methyl-4-(1,2,4-triazol-1-yl)quinolin-8-yl]oxymethyl]benzenesulfonate?
The InChIKey is RCVRPXNUWVKPIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16Cl2N4O6S2/c1-12-8-16(26-11-23-10-24-26)13-4-3-5-17(20(13)25-12)31-9-14-15(21)6-7-18(19(14)22)34(29,30)32-33(2,27)28/h3-8,10-11H,9H2,1-2H3.
What are the key properties of methylsulfonyl 2,4-dichloro-3-[[2-methyl-4-(1,2,4-triazol-1-yl)quinolin-8-yl]oxymethyl]benzenesulfonate?
methylsulfonyl 2,4-dichloro-3-[[2-methyl-4-(1,2,4-triazol-1-yl)quinolin-8-yl]oxymethyl]benzenesulfonate has a molecular weight of 543.41 g/mol, XLogP of 3.67, 7 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for methylsulfonyl 2,4-dichloro-3-[[2-methyl-4-(1,2,4-triazol-1-yl)quinolin-8-yl]oxymethyl]benzenesulfonate is sourced from PubChem (CID 158595492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).