methyl 5-[[1-(3,4-dichlorophenyl)-3-hydroxypropyl]sulfamoyl]-4-methoxythiophene-2-carboxylate

C16H17Cl2NO6S2 — CID 166357642

IUPACmethyl 5-[[1-(3,4-dichlorophenyl)-3-hydroxypropyl]sulfamoyl]-4-methoxythiophene-2-carboxylate
SMILESCOC(=O)c1cc(OC)c(S(=O)(=O)NC(CCO)c2ccc(Cl)c(Cl)c2)s1
InChIInChI=1S/C16H17Cl2NO6S2/c1-24-13-8-14(15(21)25-2)26-16(13)27(22,23)19-12(5-6-20)9-3-4-10(17)11(18)7-9/h3-4,7-8,12,19-20H,5-6H2,1-2H3
InChIKeyJEMUNBRUJYXNGB-UHFFFAOYSA-N
MW454.35 g/mol
LogP3.25
Rot. Bonds8

About methyl 5-[[1-(3,4-dichlorophenyl)-3-hydroxypropyl]sulfamoyl]-4-methoxythiophene-2-carboxylate

methyl 5-[[1-(3,4-dichlorophenyl)-3-hydroxypropyl]sulfamoyl]-4-methoxythiophene-2-carboxylate (PubChem CID 166357642) has the molecular formula C16H17Cl2NO6S2 and a molecular weight of 454.35 g/mol. Its IUPAC name is methyl 5-[[1-(3,4-dichlorophenyl)-3-hydroxypropyl]sulfamoyl]-4-methoxythiophene-2-carboxylate.

Molecular Properties

Compound Namemethyl 5-[[1-(3,4-dichlorophenyl)-3-hydroxypropyl]sulfamoyl]-4-methoxythiophene-2-carboxylate
PubChem CID166357642
Molecular FormulaC16H17Cl2NO6S2
Molecular Weight454.35 g/mol
Exact Mass452.99
IUPAC Namemethyl 5-[[1-(3,4-dichlorophenyl)-3-hydroxypropyl]sulfamoyl]-4-methoxythiophene-2-carboxylate
SMILESCOC(=O)c1cc(OC)c(S(=O)(=O)NC(CCO)c2ccc(Cl)c(Cl)c2)s1
InChIInChI=1S/C16H17Cl2NO6S2/c1-24-13-8-14(15(21)25-2)26-16(13)27(22,23)19-12(5-6-20)9-3-4-10(17)11(18)7-9/h3-4,7-8,12,19-20H,5-6H2,1-2H3
InChIKeyJEMUNBRUJYXNGB-UHFFFAOYSA-N
XLogP3.25
TPSA101.93 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.35
LogP ≤ 53.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of methyl 5-[[1-(3,4-dichlorophenyl)-3-hydroxypropyl]sulfamoyl]-4-methoxythiophene-2-carboxylate?
The IUPAC name of methyl 5-[[1-(3,4-dichlorophenyl)-3-hydroxypropyl]sulfamoyl]-4-methoxythiophene-2-carboxylate (CID 166357642) is methyl 5-[[1-(3,4-dichlorophenyl)-3-hydroxypropyl]sulfamoyl]-4-methoxythiophene-2-carboxylate.
What is the SMILES notation for methyl 5-[[1-(3,4-dichlorophenyl)-3-hydroxypropyl]sulfamoyl]-4-methoxythiophene-2-carboxylate?
The canonical SMILES for methyl 5-[[1-(3,4-dichlorophenyl)-3-hydroxypropyl]sulfamoyl]-4-methoxythiophene-2-carboxylate is COC(=O)c1cc(OC)c(S(=O)(=O)NC(CCO)c2ccc(Cl)c(Cl)c2)s1.
What is the InChIKey of methyl 5-[[1-(3,4-dichlorophenyl)-3-hydroxypropyl]sulfamoyl]-4-methoxythiophene-2-carboxylate?
The InChIKey is JEMUNBRUJYXNGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17Cl2NO6S2/c1-24-13-8-14(15(21)25-2)26-16(13)27(22,23)19-12(5-6-20)9-3-4-10(17)11(18)7-9/h3-4,7-8,12,19-20H,5-6H2,1-2H3.
What are the key properties of methyl 5-[[1-(3,4-dichlorophenyl)-3-hydroxypropyl]sulfamoyl]-4-methoxythiophene-2-carboxylate?
methyl 5-[[1-(3,4-dichlorophenyl)-3-hydroxypropyl]sulfamoyl]-4-methoxythiophene-2-carboxylate has a molecular weight of 454.35 g/mol, XLogP of 3.25, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[[1-(3,4-dichlorophenyl)-3-hydroxypropyl]sulfamoyl]-4-methoxythiophene-2-carboxylate is sourced from PubChem (CID 166357642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).