3-(1,3-benzodioxol-5-ylmethylsulfamoyl)-N-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]benzamide

C21H22N4O5S2 — CID 24647747

IUPAC3-(1,3-benzodioxol-5-ylmethylsulfamoyl)-N-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]benzamide
SMILESCC(C)Cc1nnc(NC(=O)c2cccc(S(=O)(=O)NCc3ccc4c(c3)OCO4)c2)s1
InChIInChI=1S/C21H22N4O5S2/c1-13(2)8-19-24-25-21(31-19)23-20(26)15-4-3-5-16(10-15)32(27,28)22-11-14-6-7-17-18(9-14)30-12-29-17/h3-7,9-10,13,22H,8,11-12H2,1-2H3,(H,23,25,26)
InChIKeyUTBYRJLDLDDWMJ-UHFFFAOYSA-N
MW474.56 g/mol
LogP3.20
Rot. Bonds8

About 3-(1,3-benzodioxol-5-ylmethylsulfamoyl)-N-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]benzamide

3-(1,3-benzodioxol-5-ylmethylsulfamoyl)-N-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]benzamide (PubChem CID 24647747) has the molecular formula C21H22N4O5S2 and a molecular weight of 474.56 g/mol. Its IUPAC name is 3-(1,3-benzodioxol-5-ylmethylsulfamoyl)-N-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]benzamide.

Molecular Properties

Compound Name3-(1,3-benzodioxol-5-ylmethylsulfamoyl)-N-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]benzamide
PubChem CID24647747
Molecular FormulaC21H22N4O5S2
Molecular Weight474.56 g/mol
Exact Mass474.10
IUPAC Name3-(1,3-benzodioxol-5-ylmethylsulfamoyl)-N-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]benzamide
SMILESCC(C)Cc1nnc(NC(=O)c2cccc(S(=O)(=O)NCc3ccc4c(c3)OCO4)c2)s1
InChIInChI=1S/C21H22N4O5S2/c1-13(2)8-19-24-25-21(31-19)23-20(26)15-4-3-5-16(10-15)32(27,28)22-11-14-6-7-17-18(9-14)30-12-29-17/h3-7,9-10,13,22H,8,11-12H2,1-2H3,(H,23,25,26)
InChIKeyUTBYRJLDLDDWMJ-UHFFFAOYSA-N
XLogP3.20
TPSA119.51 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.56
LogP ≤ 53.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

N-[5-[(2S)-2-phenylpropyl]-1,3,4-thiadiazol-2-yl]-1,3-benzodioxole-5-carboxamide
CID 40965609
N-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]-3-morpholin-4-ylsulfonylbenzamide
CID 2101190
3-(1,3-benzodioxol-5-ylmethylsulfamoyl)-N-quinolin-8-ylbenzamide
CID 17425201
3-(1,3-benzodioxol-5-ylmethylsulfamoyl)-N-prop-2-enylbenzamide
CID 31529071
3-(1,3-benzodioxol-5-ylmethylsulfamoyl)-N-[(1S)-1-(2-methoxyphenyl)ethyl]benzamide
CID 26002119
3-(4-methylpiperazin-1-yl)sulfonyl-N-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]benzamide
CID 24979648
3-(1,3-benzodioxol-5-ylmethylsulfamoyl)-N-[(2R)-2-(dimethylamino)-2-(furan-2-yl)ethyl]benzamide
CID 30260374
3-(1,3-benzodioxol-5-ylmethylsulfamoyl)-N-(2-pyridin-3-ylethyl)benzamide
CID 24661271
3-acetamido-N-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]benzamide
CID 51148570
6-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)-N-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]hexanamide
CID 24647753
[1-(1,3-benzodioxol-5-ylmethylamino)-1-oxopropan-2-yl] 3-(benzylsulfamoyl)benzoate
CID 16520956
N-(5-ethyl-1,3,4-thiadiazol-2-yl)-3-(prop-2-ynylsulfamoyl)benzamide
CID 29410773

Frequently Asked Questions

What is the IUPAC name of 3-(1,3-benzodioxol-5-ylmethylsulfamoyl)-N-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]benzamide?
The IUPAC name of 3-(1,3-benzodioxol-5-ylmethylsulfamoyl)-N-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]benzamide (CID 24647747) is 3-(1,3-benzodioxol-5-ylmethylsulfamoyl)-N-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]benzamide.
What is the SMILES notation for 3-(1,3-benzodioxol-5-ylmethylsulfamoyl)-N-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]benzamide?
The canonical SMILES for 3-(1,3-benzodioxol-5-ylmethylsulfamoyl)-N-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]benzamide is CC(C)Cc1nnc(NC(=O)c2cccc(S(=O)(=O)NCc3ccc4c(c3)OCO4)c2)s1.
What is the InChIKey of 3-(1,3-benzodioxol-5-ylmethylsulfamoyl)-N-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]benzamide?
The InChIKey is UTBYRJLDLDDWMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N4O5S2/c1-13(2)8-19-24-25-21(31-19)23-20(26)15-4-3-5-16(10-15)32(27,28)22-11-14-6-7-17-18(9-14)30-12-29-17/h3-7,9-10,13,22H,8,11-12H2,1-2H3,(H,23,25,26).
What are the key properties of 3-(1,3-benzodioxol-5-ylmethylsulfamoyl)-N-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]benzamide?
3-(1,3-benzodioxol-5-ylmethylsulfamoyl)-N-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]benzamide has a molecular weight of 474.56 g/mol, XLogP of 3.20, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,3-benzodioxol-5-ylmethylsulfamoyl)-N-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]benzamide is sourced from PubChem (CID 24647747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).