methyl 2-ethyl-5-[[4-(quinolin-2-ylmethylsulfanyl)phenyl]sulfamoyl]benzoate

C26H24N2O4S2 — CID 58937155

IUPACmethyl 2-ethyl-5-[[4-(quinolin-2-ylmethylsulfanyl)phenyl]sulfamoyl]benzoate
SMILESCCc1ccc(S(=O)(=O)Nc2ccc(SCc3ccc4ccccc4n3)cc2)cc1C(=O)OC
InChIInChI=1S/C26H24N2O4S2/c1-3-18-9-15-23(16-24(18)26(29)32-2)34(30,31)28-20-11-13-22(14-12-20)33-17-21-10-8-19-6-4-5-7-25(19)27-21/h4-16,28H,3,17H2,1-2H3
InChIKeyKXFZXLLSWTZOOH-UHFFFAOYSA-N
MW492.62 g/mol
LogP5.68
Rot. Bonds8

About methyl 2-ethyl-5-[[4-(quinolin-2-ylmethylsulfanyl)phenyl]sulfamoyl]benzoate

methyl 2-ethyl-5-[[4-(quinolin-2-ylmethylsulfanyl)phenyl]sulfamoyl]benzoate (PubChem CID 58937155) has the molecular formula C26H24N2O4S2 and a molecular weight of 492.62 g/mol. Its IUPAC name is methyl 2-ethyl-5-[[4-(quinolin-2-ylmethylsulfanyl)phenyl]sulfamoyl]benzoate.

Molecular Properties

Compound Namemethyl 2-ethyl-5-[[4-(quinolin-2-ylmethylsulfanyl)phenyl]sulfamoyl]benzoate
PubChem CID58937155
Molecular FormulaC26H24N2O4S2
Molecular Weight492.62 g/mol
Exact Mass492.12
IUPAC Namemethyl 2-ethyl-5-[[4-(quinolin-2-ylmethylsulfanyl)phenyl]sulfamoyl]benzoate
SMILESCCc1ccc(S(=O)(=O)Nc2ccc(SCc3ccc4ccccc4n3)cc2)cc1C(=O)OC
InChIInChI=1S/C26H24N2O4S2/c1-3-18-9-15-23(16-24(18)26(29)32-2)34(30,31)28-20-11-13-22(14-12-20)33-17-21-10-8-19-6-4-5-7-25(19)27-21/h4-16,28H,3,17H2,1-2H3
InChIKeyKXFZXLLSWTZOOH-UHFFFAOYSA-N
XLogP5.68
TPSA85.36 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500492.62
LogP ≤ 55.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze methyl 2-ethyl-5-[[4-(quinolin-2-ylmethylsulfanyl)phenyl]sulfamoyl]benzoate with MolForge

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Related Compounds

2-ethyl-5-[[4-[(3-hydroxyphenyl)methylsulfanyl]phenyl]sulfamoyl]benzoic acid
CID 71171327
5-[[4-(1,3-benzothiazol-2-yl)phenyl]sulfamoyl]-2-ethylbenzoic acid
CID 58937065
methyl 2-chloro-5-(phenylsulfamoyl)benzoate
CID 99702882
2-methyl-5-[[4-[[2-(trifluoromethoxy)phenyl]methylsulfanyl]phenyl]sulfamoyl]benzoic acid
CID 58937063
methyl 2-ethyl-5-[2-[4-(trifluoromethoxy)phenyl]sulfanylethylsulfamoyl]benzoate;molecular hydrogen
CID 161044678
methyl 5-[[6-[(2,6-difluorophenyl)methylsulfanyl]-3-pyridinyl]sulfamoyl]-2-methylbenzoate
CID 71170713
methyl 2-methyl-5-(2-phenylsulfanylethylsulfamoyl)benzoate
CID 100695565
2-methyl-5-[[4-[[4-(trifluoromethoxy)phenyl]methylsulfanyl]phenyl]sulfamoyl]benzoic acid
CID 58937146
N-[4-(pyridin-3-ylmethylsulfanyl)phenyl]naphthalene-2-sulfonamide
CID 16579664
methyl 2-(quinolin-2-ylmethylsulfanyl)-1,3-benzoxazole-5-carboxylate
CID 16764779
methyl 5-[[4-(cyanomethyl)phenyl]sulfamoyl]-2-methylbenzoate
CID 95971299
methyl 2-(benzenesulfonamido)-5-benzylsulfanylbenzoate
CID 122622654

Frequently Asked Questions

What is the IUPAC name of methyl 2-ethyl-5-[[4-(quinolin-2-ylmethylsulfanyl)phenyl]sulfamoyl]benzoate?
The IUPAC name of methyl 2-ethyl-5-[[4-(quinolin-2-ylmethylsulfanyl)phenyl]sulfamoyl]benzoate (CID 58937155) is methyl 2-ethyl-5-[[4-(quinolin-2-ylmethylsulfanyl)phenyl]sulfamoyl]benzoate.
What is the SMILES notation for methyl 2-ethyl-5-[[4-(quinolin-2-ylmethylsulfanyl)phenyl]sulfamoyl]benzoate?
The canonical SMILES for methyl 2-ethyl-5-[[4-(quinolin-2-ylmethylsulfanyl)phenyl]sulfamoyl]benzoate is CCc1ccc(S(=O)(=O)Nc2ccc(SCc3ccc4ccccc4n3)cc2)cc1C(=O)OC.
What is the InChIKey of methyl 2-ethyl-5-[[4-(quinolin-2-ylmethylsulfanyl)phenyl]sulfamoyl]benzoate?
The InChIKey is KXFZXLLSWTZOOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24N2O4S2/c1-3-18-9-15-23(16-24(18)26(29)32-2)34(30,31)28-20-11-13-22(14-12-20)33-17-21-10-8-19-6-4-5-7-25(19)27-21/h4-16,28H,3,17H2,1-2H3.
What are the key properties of methyl 2-ethyl-5-[[4-(quinolin-2-ylmethylsulfanyl)phenyl]sulfamoyl]benzoate?
methyl 2-ethyl-5-[[4-(quinolin-2-ylmethylsulfanyl)phenyl]sulfamoyl]benzoate has a molecular weight of 492.62 g/mol, XLogP of 5.68, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-ethyl-5-[[4-(quinolin-2-ylmethylsulfanyl)phenyl]sulfamoyl]benzoate is sourced from PubChem (CID 58937155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).