methyl 4-[butyl-(3-carbamoyl-1-benzothiophen-2-yl)sulfamoyl]benzoate

C21H22N2O5S2 — CID 66907000

IUPACmethyl 4-[butyl-(3-carbamoyl-1-benzothiophen-2-yl)sulfamoyl]benzoate
SMILESCCCCN(c1sc2ccccc2c1C(N)=O)S(=O)(=O)c1ccc(C(=O)OC)cc1
InChIInChI=1S/C21H22N2O5S2/c1-3-4-13-23(20-18(19(22)24)16-7-5-6-8-17(16)29-20)30(26,27)15-11-9-14(10-12-15)21(25)28-2/h5-12H,3-4,13H2,1-2H3,(H2,22,24)
InChIKeyDNOBZXGWUYUXOZ-UHFFFAOYSA-N
MW446.55 g/mol
LogP3.78
Rot. Bonds8

About methyl 4-[butyl-(3-carbamoyl-1-benzothiophen-2-yl)sulfamoyl]benzoate

methyl 4-[butyl-(3-carbamoyl-1-benzothiophen-2-yl)sulfamoyl]benzoate (PubChem CID 66907000) has the molecular formula C21H22N2O5S2 and a molecular weight of 446.55 g/mol. Its IUPAC name is methyl 4-[butyl-(3-carbamoyl-1-benzothiophen-2-yl)sulfamoyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[butyl-(3-carbamoyl-1-benzothiophen-2-yl)sulfamoyl]benzoate
PubChem CID66907000
Molecular FormulaC21H22N2O5S2
Molecular Weight446.55 g/mol
Exact Mass446.10
IUPAC Namemethyl 4-[butyl-(3-carbamoyl-1-benzothiophen-2-yl)sulfamoyl]benzoate
SMILESCCCCN(c1sc2ccccc2c1C(N)=O)S(=O)(=O)c1ccc(C(=O)OC)cc1
InChIInChI=1S/C21H22N2O5S2/c1-3-4-13-23(20-18(19(22)24)16-7-5-6-8-17(16)29-20)30(26,27)15-11-9-14(10-12-15)21(25)28-2/h5-12H,3-4,13H2,1-2H3,(H2,22,24)
InChIKeyDNOBZXGWUYUXOZ-UHFFFAOYSA-N
XLogP3.78
TPSA106.77 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.55
LogP ≤ 53.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[butyl-(3-carbamoyl-1-benzothiophen-2-yl)sulfamoyl]benzoate?
The IUPAC name of methyl 4-[butyl-(3-carbamoyl-1-benzothiophen-2-yl)sulfamoyl]benzoate (CID 66907000) is methyl 4-[butyl-(3-carbamoyl-1-benzothiophen-2-yl)sulfamoyl]benzoate.
What is the SMILES notation for methyl 4-[butyl-(3-carbamoyl-1-benzothiophen-2-yl)sulfamoyl]benzoate?
The canonical SMILES for methyl 4-[butyl-(3-carbamoyl-1-benzothiophen-2-yl)sulfamoyl]benzoate is CCCCN(c1sc2ccccc2c1C(N)=O)S(=O)(=O)c1ccc(C(=O)OC)cc1.
What is the InChIKey of methyl 4-[butyl-(3-carbamoyl-1-benzothiophen-2-yl)sulfamoyl]benzoate?
The InChIKey is DNOBZXGWUYUXOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N2O5S2/c1-3-4-13-23(20-18(19(22)24)16-7-5-6-8-17(16)29-20)30(26,27)15-11-9-14(10-12-15)21(25)28-2/h5-12H,3-4,13H2,1-2H3,(H2,22,24).
What are the key properties of methyl 4-[butyl-(3-carbamoyl-1-benzothiophen-2-yl)sulfamoyl]benzoate?
methyl 4-[butyl-(3-carbamoyl-1-benzothiophen-2-yl)sulfamoyl]benzoate has a molecular weight of 446.55 g/mol, XLogP of 3.78, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[butyl-(3-carbamoyl-1-benzothiophen-2-yl)sulfamoyl]benzoate is sourced from PubChem (CID 66907000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).