methyl 4-methyl-3-[[4-(1-methylimidazol-2-yl)sulfanylphenyl]sulfamoyl]benzoate

C19H19N3O4S2 — CID 25330618

IUPACmethyl 4-methyl-3-[[4-(1-methylimidazol-2-yl)sulfanylphenyl]sulfamoyl]benzoate
SMILESCOC(=O)c1ccc(C)c(S(=O)(=O)Nc2ccc(Sc3nccn3C)cc2)c1
InChIInChI=1S/C19H19N3O4S2/c1-13-4-5-14(18(23)26-3)12-17(13)28(24,25)21-15-6-8-16(9-7-15)27-19-20-10-11-22(19)2/h4-12,21H,1-3H3
InChIKeyAEFYCIDXDCTXNZ-UHFFFAOYSA-N
MW417.51 g/mol
LogP3.47
Rot. Bonds6

About methyl 4-methyl-3-[[4-(1-methylimidazol-2-yl)sulfanylphenyl]sulfamoyl]benzoate

methyl 4-methyl-3-[[4-(1-methylimidazol-2-yl)sulfanylphenyl]sulfamoyl]benzoate (PubChem CID 25330618) has the molecular formula C19H19N3O4S2 and a molecular weight of 417.51 g/mol. Its IUPAC name is methyl 4-methyl-3-[[4-(1-methylimidazol-2-yl)sulfanylphenyl]sulfamoyl]benzoate.

Molecular Properties

Compound Namemethyl 4-methyl-3-[[4-(1-methylimidazol-2-yl)sulfanylphenyl]sulfamoyl]benzoate
PubChem CID25330618
Molecular FormulaC19H19N3O4S2
Molecular Weight417.51 g/mol
Exact Mass417.08
IUPAC Namemethyl 4-methyl-3-[[4-(1-methylimidazol-2-yl)sulfanylphenyl]sulfamoyl]benzoate
SMILESCOC(=O)c1ccc(C)c(S(=O)(=O)Nc2ccc(Sc3nccn3C)cc2)c1
InChIInChI=1S/C19H19N3O4S2/c1-13-4-5-14(18(23)26-3)12-17(13)28(24,25)21-15-6-8-16(9-7-15)27-19-20-10-11-22(19)2/h4-12,21H,1-3H3
InChIKeyAEFYCIDXDCTXNZ-UHFFFAOYSA-N
XLogP3.47
TPSA90.29 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.51
LogP ≤ 53.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

2,5-dimethyl-N-[4-(1-methylimidazol-2-yl)sulfanylphenyl]benzenesulfonamide
CID 16582018
3,4-dimethyl-N-[4-(1-methylimidazol-2-yl)sulfanylphenyl]benzenesulfonamide
CID 16582019
methyl 4-methyl-3-[(4-methylphenyl)sulfamoyl]benzoate
CID 967558
2,5-dichloro-N-[4-(1-methylimidazol-2-yl)sulfanylphenyl]benzenesulfonamide
CID 17394882
3,5-difluoro-N-[4-(1-methylimidazol-2-yl)sulfanylphenyl]benzenesulfonamide
CID 25416983
methyl 3-[(3-chloro-4-methylphenyl)sulfamoyl]-4-methylbenzoate
CID 35506738
dimethyl 2-[(3,4-dimethylphenyl)sulfamoyl]benzene-1,4-dicarboxylate
CID 26952290
methyl 4-methyl-3-[[2-(1-methylimidazol-2-yl)sulfanylacetyl]amino]benzoate
CID 17429730
methyl 3-[[4-[(2-methoxy-2-oxoethyl)carbamoyl]phenyl]sulfamoyl]-4-methylbenzoate
CID 30805358
methyl 3-[[4-methoxy-3-(2-methoxyethoxy)phenyl]sulfamoyl]-4-methylbenzoate
CID 55624593
dimethyl 2-[(3-iodo-4-methylphenyl)sulfamoyl]benzene-1,4-dicarboxylate
CID 26950536
methyl 4-methyl-3-[[4-(2-oxopyrrolidin-1-yl)phenyl]sulfamoyl]benzoate
CID 35530952

Frequently Asked Questions

What is the IUPAC name of methyl 4-methyl-3-[[4-(1-methylimidazol-2-yl)sulfanylphenyl]sulfamoyl]benzoate?
The IUPAC name of methyl 4-methyl-3-[[4-(1-methylimidazol-2-yl)sulfanylphenyl]sulfamoyl]benzoate (CID 25330618) is methyl 4-methyl-3-[[4-(1-methylimidazol-2-yl)sulfanylphenyl]sulfamoyl]benzoate.
What is the SMILES notation for methyl 4-methyl-3-[[4-(1-methylimidazol-2-yl)sulfanylphenyl]sulfamoyl]benzoate?
The canonical SMILES for methyl 4-methyl-3-[[4-(1-methylimidazol-2-yl)sulfanylphenyl]sulfamoyl]benzoate is COC(=O)c1ccc(C)c(S(=O)(=O)Nc2ccc(Sc3nccn3C)cc2)c1.
What is the InChIKey of methyl 4-methyl-3-[[4-(1-methylimidazol-2-yl)sulfanylphenyl]sulfamoyl]benzoate?
The InChIKey is AEFYCIDXDCTXNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19N3O4S2/c1-13-4-5-14(18(23)26-3)12-17(13)28(24,25)21-15-6-8-16(9-7-15)27-19-20-10-11-22(19)2/h4-12,21H,1-3H3.
What are the key properties of methyl 4-methyl-3-[[4-(1-methylimidazol-2-yl)sulfanylphenyl]sulfamoyl]benzoate?
methyl 4-methyl-3-[[4-(1-methylimidazol-2-yl)sulfanylphenyl]sulfamoyl]benzoate has a molecular weight of 417.51 g/mol, XLogP of 3.47, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-methyl-3-[[4-(1-methylimidazol-2-yl)sulfanylphenyl]sulfamoyl]benzoate is sourced from PubChem (CID 25330618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).