methyl 7-[3-[(2-ethyltriazol-4-yl)sulfamoyl]phenyl]heptanoate

C18H26N4O4S — CID 134247376

IUPACmethyl 7-[3-[(2-ethyltriazol-4-yl)sulfamoyl]phenyl]heptanoate
SMILESCCn1ncc(NS(=O)(=O)c2cccc(CCCCCCC(=O)OC)c2)n1
InChIInChI=1S/C18H26N4O4S/c1-3-22-19-14-17(20-22)21-27(24,25)16-11-8-10-15(13-16)9-6-4-5-7-12-18(23)26-2/h8,10-11,13-14H,3-7,9,12H2,1-2H3,(H,20,21)
InChIKeyXXWWQKURNDRNIP-UHFFFAOYSA-N
MW394.50 g/mol
LogP2.76
Rot. Bonds11

About methyl 7-[3-[(2-ethyltriazol-4-yl)sulfamoyl]phenyl]heptanoate

methyl 7-[3-[(2-ethyltriazol-4-yl)sulfamoyl]phenyl]heptanoate (PubChem CID 134247376) has the molecular formula C18H26N4O4S and a molecular weight of 394.50 g/mol. Its IUPAC name is methyl 7-[3-[(2-ethyltriazol-4-yl)sulfamoyl]phenyl]heptanoate.

Molecular Properties

Compound Namemethyl 7-[3-[(2-ethyltriazol-4-yl)sulfamoyl]phenyl]heptanoate
PubChem CID134247376
Molecular FormulaC18H26N4O4S
Molecular Weight394.50 g/mol
Exact Mass394.17
IUPAC Namemethyl 7-[3-[(2-ethyltriazol-4-yl)sulfamoyl]phenyl]heptanoate
SMILESCCn1ncc(NS(=O)(=O)c2cccc(CCCCCCC(=O)OC)c2)n1
InChIInChI=1S/C18H26N4O4S/c1-3-22-19-14-17(20-22)21-27(24,25)16-11-8-10-15(13-16)9-6-4-5-7-12-18(23)26-2/h8,10-11,13-14H,3-7,9,12H2,1-2H3,(H,20,21)
InChIKeyXXWWQKURNDRNIP-UHFFFAOYSA-N
XLogP2.76
TPSA103.18 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.50
LogP ≤ 52.76
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-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfamoyl]phenyl]heptanoate
CID 134247406
methyl 7-(3-chlorosulfonylphenyl)heptanoate
CID 134247439
7-[3-[(4-bromo-2,6-dimethylphenyl)sulfamoyl]phenyl]heptanoic acid
CID 134247408
2-[2-[5-[2-[2-[[2-[[3-[6-[(2-methylpropan-2-yl)oxy]-6-oxohexyl]phenyl]sulfonylamino]pyrimidine-5-carbonyl]amino]ethoxy]ethoxy]-4-oxopentoxy]ethoxy]acetic acid
CID 163461842
2-[2-[2-[[2-[2-[2-[[2-[[3-[18-[(2-methylpropan-2-yl)oxy]-18-oxooctadecyl]phenyl]sulfonylamino]pyrimidine-5-carbonyl]amino]ethoxy]ethoxy]acetyl]amino]ethoxy]ethoxy]acetic acid
CID 170650777
methyl 11-(4-phenylbutylamino)undecanoate
CID 167433431
7-[3-[(2,6-dimethyl-4-phenylmethoxyphenyl)sulfamoyl]phenyl]heptanoic acid
CID 134247412
methyl 4-(3-hydroxyphenyl)butanoate
CID 54142007
3-nonacosylbenzenesulfonic acid
CID 101306363
3-henicosylbenzenesulfonic acid
CID 101306236
3-nonylbenzenesulfonic acid
CID 14941614

Frequently Asked Questions

What is the IUPAC name of methyl 7-[3-[(2-ethyltriazol-4-yl)sulfamoyl]phenyl]heptanoate?
The IUPAC name of methyl 7-[3-[(2-ethyltriazol-4-yl)sulfamoyl]phenyl]heptanoate (CID 134247376) is methyl 7-[3-[(2-ethyltriazol-4-yl)sulfamoyl]phenyl]heptanoate.
What is the SMILES notation for methyl 7-[3-[(2-ethyltriazol-4-yl)sulfamoyl]phenyl]heptanoate?
The canonical SMILES for methyl 7-[3-[(2-ethyltriazol-4-yl)sulfamoyl]phenyl]heptanoate is CCn1ncc(NS(=O)(=O)c2cccc(CCCCCCC(=O)OC)c2)n1.
What is the InChIKey of methyl 7-[3-[(2-ethyltriazol-4-yl)sulfamoyl]phenyl]heptanoate?
The InChIKey is XXWWQKURNDRNIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26N4O4S/c1-3-22-19-14-17(20-22)21-27(24,25)16-11-8-10-15(13-16)9-6-4-5-7-12-18(23)26-2/h8,10-11,13-14H,3-7,9,12H2,1-2H3,(H,20,21).
What are the key properties of methyl 7-[3-[(2-ethyltriazol-4-yl)sulfamoyl]phenyl]heptanoate?
methyl 7-[3-[(2-ethyltriazol-4-yl)sulfamoyl]phenyl]heptanoate has a molecular weight of 394.50 g/mol, XLogP of 2.76, 11 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 7-[3-[(2-ethyltriazol-4-yl)sulfamoyl]phenyl]heptanoate is sourced from PubChem (CID 134247376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).