methyl 3-[[4-(tert-butylamino)-2-methoxyphenyl]sulfamoyl]thiophene-2-carboxylate

C17H22N2O5S2 — CID 70694184

IUPACmethyl 3-[[4-(tert-butylamino)-2-methoxyphenyl]sulfamoyl]thiophene-2-carboxylate
SMILESCOC(=O)c1sccc1S(=O)(=O)Nc1ccc(NC(C)(C)C)cc1OC
InChIInChI=1S/C17H22N2O5S2/c1-17(2,3)18-11-6-7-12(13(10-11)23-4)19-26(21,22)14-8-9-25-15(14)16(20)24-5/h6-10,18-19H,1-5H3
InChIKeyJSUWAIOZKBYWCJ-UHFFFAOYSA-N
MW398.51 g/mol
LogP3.55
Rot. Bonds6

About methyl 3-[[4-(tert-butylamino)-2-methoxyphenyl]sulfamoyl]thiophene-2-carboxylate

methyl 3-[[4-(tert-butylamino)-2-methoxyphenyl]sulfamoyl]thiophene-2-carboxylate (PubChem CID 70694184) has the molecular formula C17H22N2O5S2 and a molecular weight of 398.51 g/mol. Its IUPAC name is methyl 3-[[4-(tert-butylamino)-2-methoxyphenyl]sulfamoyl]thiophene-2-carboxylate.

Molecular Properties

Compound Namemethyl 3-[[4-(tert-butylamino)-2-methoxyphenyl]sulfamoyl]thiophene-2-carboxylate
PubChem CID70694184
Molecular FormulaC17H22N2O5S2
Molecular Weight398.51 g/mol
Exact Mass398.10
IUPAC Namemethyl 3-[[4-(tert-butylamino)-2-methoxyphenyl]sulfamoyl]thiophene-2-carboxylate
SMILESCOC(=O)c1sccc1S(=O)(=O)Nc1ccc(NC(C)(C)C)cc1OC
InChIInChI=1S/C17H22N2O5S2/c1-17(2,3)18-11-6-7-12(13(10-11)23-4)19-26(21,22)14-8-9-25-15(14)16(20)24-5/h6-10,18-19H,1-5H3
InChIKeyJSUWAIOZKBYWCJ-UHFFFAOYSA-N
XLogP3.55
TPSA93.73 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.51
LogP ≤ 53.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[[4-(tert-butylamino)-2-methoxyphenyl]sulfamoyl]thiophene-2-carboxylate?
The IUPAC name of methyl 3-[[4-(tert-butylamino)-2-methoxyphenyl]sulfamoyl]thiophene-2-carboxylate (CID 70694184) is methyl 3-[[4-(tert-butylamino)-2-methoxyphenyl]sulfamoyl]thiophene-2-carboxylate.
What is the SMILES notation for methyl 3-[[4-(tert-butylamino)-2-methoxyphenyl]sulfamoyl]thiophene-2-carboxylate?
The canonical SMILES for methyl 3-[[4-(tert-butylamino)-2-methoxyphenyl]sulfamoyl]thiophene-2-carboxylate is COC(=O)c1sccc1S(=O)(=O)Nc1ccc(NC(C)(C)C)cc1OC.
What is the InChIKey of methyl 3-[[4-(tert-butylamino)-2-methoxyphenyl]sulfamoyl]thiophene-2-carboxylate?
The InChIKey is JSUWAIOZKBYWCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N2O5S2/c1-17(2,3)18-11-6-7-12(13(10-11)23-4)19-26(21,22)14-8-9-25-15(14)16(20)24-5/h6-10,18-19H,1-5H3.
What are the key properties of methyl 3-[[4-(tert-butylamino)-2-methoxyphenyl]sulfamoyl]thiophene-2-carboxylate?
methyl 3-[[4-(tert-butylamino)-2-methoxyphenyl]sulfamoyl]thiophene-2-carboxylate has a molecular weight of 398.51 g/mol, XLogP of 3.55, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[4-(tert-butylamino)-2-methoxyphenyl]sulfamoyl]thiophene-2-carboxylate is sourced from PubChem (CID 70694184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).