methyl 7-[3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfamoyl]phenyl]heptanoate

C17H23N3O4S2 — CID 134247406

IUPACmethyl 7-[3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfamoyl]phenyl]heptanoate
SMILESCOC(=O)CCCCCCc1cccc(S(=O)(=O)Nc2nnc(C)s2)c1
InChIInChI=1S/C17H23N3O4S2/c1-13-18-19-17(25-13)20-26(22,23)15-10-7-9-14(12-15)8-5-3-4-6-11-16(21)24-2/h7,9-10,12H,3-6,8,11H2,1-2H3,(H,19,20)
InChIKeyOQMIGHBSBGUQPU-UHFFFAOYSA-N
MW397.52 g/mol
LogP3.31
Rot. Bonds10

About methyl 7-[3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfamoyl]phenyl]heptanoate

methyl 7-[3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfamoyl]phenyl]heptanoate (PubChem CID 134247406) has the molecular formula C17H23N3O4S2 and a molecular weight of 397.52 g/mol. Its IUPAC name is methyl 7-[3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfamoyl]phenyl]heptanoate.

Molecular Properties

Compound Namemethyl 7-[3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfamoyl]phenyl]heptanoate
PubChem CID134247406
Molecular FormulaC17H23N3O4S2
Molecular Weight397.52 g/mol
Exact Mass397.11
IUPAC Namemethyl 7-[3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfamoyl]phenyl]heptanoate
SMILESCOC(=O)CCCCCCc1cccc(S(=O)(=O)Nc2nnc(C)s2)c1
InChIInChI=1S/C17H23N3O4S2/c1-13-18-19-17(25-13)20-26(22,23)15-10-7-9-14(12-15)8-5-3-4-6-11-16(21)24-2/h7,9-10,12H,3-6,8,11H2,1-2H3,(H,19,20)
InChIKeyOQMIGHBSBGUQPU-UHFFFAOYSA-N
XLogP3.31
TPSA98.25 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.52
LogP ≤ 53.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

methyl 7-[3-(phenylsulfamoyl)phenyl]heptanoate
CID 134260908
methyl 7-(3-chlorosulfonylphenyl)heptanoate
CID 134247439
methyl 7-[3-[(2-ethyltriazol-4-yl)sulfamoyl]phenyl]heptanoate
CID 134247376
7-[3-[(4-bromo-2,6-dimethylphenyl)sulfamoyl]phenyl]heptanoic acid
CID 134247408
N-(5-methyl-1,3,4-thiadiazol-2-yl)-3-nitrobenzenesulfonamide
CID 19203756
7-[3-[(2,6-dimethyl-4-phenylmethoxyphenyl)sulfamoyl]phenyl]heptanoic acid
CID 134247412
methyl 4-(3-hydroxyphenyl)butanoate
CID 54142007
3-heptyl-N-(5-methyl-1H-1,2,4-triazol-3-yl)benzenesulfonamide
CID 134247464
4-fluoro-N-(5-methyl-1,3,4-thiadiazol-2-yl)benzenesulfonamide
CID 787282
4-chloro-N-(5-methyl-1,3,4-thiadiazol-2-yl)benzenesulfonamide
CID 749784
3-(butylsulfamoyl)-N-(5-methyl-1,3,4-thiadiazol-2-yl)benzamide
CID 17226764
methyl 5-[5-[[2-(4-methylphenyl)acetyl]amino]-1,3,4-thiadiazol-2-yl]pentanoate
CID 71534293

Frequently Asked Questions

What is the IUPAC name of methyl 7-[3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfamoyl]phenyl]heptanoate?
The IUPAC name of methyl 7-[3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfamoyl]phenyl]heptanoate (CID 134247406) is methyl 7-[3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfamoyl]phenyl]heptanoate.
What is the SMILES notation for methyl 7-[3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfamoyl]phenyl]heptanoate?
The canonical SMILES for methyl 7-[3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfamoyl]phenyl]heptanoate is COC(=O)CCCCCCc1cccc(S(=O)(=O)Nc2nnc(C)s2)c1.
What is the InChIKey of methyl 7-[3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfamoyl]phenyl]heptanoate?
The InChIKey is OQMIGHBSBGUQPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23N3O4S2/c1-13-18-19-17(25-13)20-26(22,23)15-10-7-9-14(12-15)8-5-3-4-6-11-16(21)24-2/h7,9-10,12H,3-6,8,11H2,1-2H3,(H,19,20).
What are the key properties of methyl 7-[3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfamoyl]phenyl]heptanoate?
methyl 7-[3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfamoyl]phenyl]heptanoate has a molecular weight of 397.52 g/mol, XLogP of 3.31, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 7-[3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfamoyl]phenyl]heptanoate is sourced from PubChem (CID 134247406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).