methyl 2-[[5-[[[4-(dimethylsulfamoyl)benzoyl]amino]methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetate

C16H21N5O5S2 — CID 2159442

IUPACmethyl 2-[[5-[[[4-(dimethylsulfamoyl)benzoyl]amino]methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetate
SMILESCOC(=O)CSc1nnc(CNC(=O)c2ccc(S(=O)(=O)N(C)C)cc2)n1C
InChIInChI=1S/C16H21N5O5S2/c1-20(2)28(24,25)12-7-5-11(6-8-12)15(23)17-9-13-18-19-16(21(13)3)27-10-14(22)26-4/h5-8H,9-10H2,1-4H3,(H,17,23)
InChIKeyKIXKXXFUDUMKMW-UHFFFAOYSA-N
MW427.51 g/mol
LogP0.26
Rot. Bonds8

About methyl 2-[[5-[[[4-(dimethylsulfamoyl)benzoyl]amino]methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetate

methyl 2-[[5-[[[4-(dimethylsulfamoyl)benzoyl]amino]methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetate (PubChem CID 2159442) has the molecular formula C16H21N5O5S2 and a molecular weight of 427.51 g/mol. Its IUPAC name is methyl 2-[[5-[[[4-(dimethylsulfamoyl)benzoyl]amino]methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetate.

Molecular Properties

Compound Namemethyl 2-[[5-[[[4-(dimethylsulfamoyl)benzoyl]amino]methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetate
PubChem CID2159442
Molecular FormulaC16H21N5O5S2
Molecular Weight427.51 g/mol
Exact Mass427.10
IUPAC Namemethyl 2-[[5-[[[4-(dimethylsulfamoyl)benzoyl]amino]methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetate
SMILESCOC(=O)CSc1nnc(CNC(=O)c2ccc(S(=O)(=O)N(C)C)cc2)n1C
InChIInChI=1S/C16H21N5O5S2/c1-20(2)28(24,25)12-7-5-11(6-8-12)15(23)17-9-13-18-19-16(21(13)3)27-10-14(22)26-4/h5-8H,9-10H2,1-4H3,(H,17,23)
InChIKeyKIXKXXFUDUMKMW-UHFFFAOYSA-N
XLogP0.26
TPSA123.49 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.51
LogP ≤ 50.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[[5-[[[4-(dimethylsulfamoyl)benzoyl]amino]methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetate?
The IUPAC name of methyl 2-[[5-[[[4-(dimethylsulfamoyl)benzoyl]amino]methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetate (CID 2159442) is methyl 2-[[5-[[[4-(dimethylsulfamoyl)benzoyl]amino]methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetate.
What is the SMILES notation for methyl 2-[[5-[[[4-(dimethylsulfamoyl)benzoyl]amino]methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetate?
The canonical SMILES for methyl 2-[[5-[[[4-(dimethylsulfamoyl)benzoyl]amino]methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetate is COC(=O)CSc1nnc(CNC(=O)c2ccc(S(=O)(=O)N(C)C)cc2)n1C.
What is the InChIKey of methyl 2-[[5-[[[4-(dimethylsulfamoyl)benzoyl]amino]methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetate?
The InChIKey is KIXKXXFUDUMKMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N5O5S2/c1-20(2)28(24,25)12-7-5-11(6-8-12)15(23)17-9-13-18-19-16(21(13)3)27-10-14(22)26-4/h5-8H,9-10H2,1-4H3,(H,17,23).
What are the key properties of methyl 2-[[5-[[[4-(dimethylsulfamoyl)benzoyl]amino]methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetate?
methyl 2-[[5-[[[4-(dimethylsulfamoyl)benzoyl]amino]methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetate has a molecular weight of 427.51 g/mol, XLogP of 0.26, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[5-[[[4-(dimethylsulfamoyl)benzoyl]amino]methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetate is sourced from PubChem (CID 2159442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).