N-(1,3-benzodioxol-5-yl)-5-[[(4-ethylphenyl)sulfonylamino]methyl]-1,3,4-thiadiazole-2-carboxamide

C19H18N4O5S2 — CID 53100372

IUPACN-(1,3-benzodioxol-5-yl)-5-[[(4-ethylphenyl)sulfonylamino]methyl]-1,3,4-thiadiazole-2-carboxamide
SMILESCCc1ccc(S(=O)(=O)NCc2nnc(C(=O)Nc3ccc4c(c3)OCO4)s2)cc1
InChIInChI=1S/C19H18N4O5S2/c1-2-12-3-6-14(7-4-12)30(25,26)20-10-17-22-23-19(29-17)18(24)21-13-5-8-15-16(9-13)28-11-27-15/h3-9,20H,2,10-11H2,1H3,(H,21,24)
InChIKeyIREHLLKUHDGZRD-UHFFFAOYSA-N
MW446.51 g/mol
LogP2.56
Rot. Bonds7

About N-(1,3-benzodioxol-5-yl)-5-[[(4-ethylphenyl)sulfonylamino]methyl]-1,3,4-thiadiazole-2-carboxamide

N-(1,3-benzodioxol-5-yl)-5-[[(4-ethylphenyl)sulfonylamino]methyl]-1,3,4-thiadiazole-2-carboxamide (PubChem CID 53100372) has the molecular formula C19H18N4O5S2 and a molecular weight of 446.51 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-yl)-5-[[(4-ethylphenyl)sulfonylamino]methyl]-1,3,4-thiadiazole-2-carboxamide.

Molecular Properties

Compound NameN-(1,3-benzodioxol-5-yl)-5-[[(4-ethylphenyl)sulfonylamino]methyl]-1,3,4-thiadiazole-2-carboxamide
PubChem CID53100372
Molecular FormulaC19H18N4O5S2
Molecular Weight446.51 g/mol
Exact Mass446.07
IUPAC NameN-(1,3-benzodioxol-5-yl)-5-[[(4-ethylphenyl)sulfonylamino]methyl]-1,3,4-thiadiazole-2-carboxamide
SMILESCCc1ccc(S(=O)(=O)NCc2nnc(C(=O)Nc3ccc4c(c3)OCO4)s2)cc1
InChIInChI=1S/C19H18N4O5S2/c1-2-12-3-6-14(7-4-12)30(25,26)20-10-17-22-23-19(29-17)18(24)21-13-5-8-15-16(9-13)28-11-27-15/h3-9,20H,2,10-11H2,1H3,(H,21,24)
InChIKeyIREHLLKUHDGZRD-UHFFFAOYSA-N
XLogP2.56
TPSA119.51 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.51
LogP ≤ 52.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

N-(1,3-benzodioxol-5-yl)-5-[[(2-ethylphenyl)carbamoylamino]methyl]-1,3,4-thiadiazole-2-carboxamide
CID 53100203
N-(1,3-benzodioxol-5-yl)-5-[[(2-phenylacetyl)amino]methyl]-1,3,4-thiadiazole-2-carboxamide
CID 53099994
N-(1,3-benzodioxol-5-yl)-3-[(4-ethylphenyl)sulfonylamino]propanamide
CID 110370654
N-(1,3-benzodioxol-5-yl)-5-[(2R)-1-(4-ethylphenyl)sulfonylpyrrolidin-2-yl]-1,3,4-thiadiazole-2-carboxamide
CID 95071463
N-(1,3-benzodioxol-5-ylmethyl)-4-ethylbenzenesulfonamide
CID 3751192
N-(1,3-benzodioxol-5-yl)-5-[1-(4-ethylphenyl)sulfonylpiperidin-3-yl]-1,3,4-thiadiazole-2-carboxamide
CID 50816573
N-(1,3-benzodioxol-5-yl)-5-[[(3-methylbenzoyl)amino]methyl]-1,3,4-thiadiazole-2-carboxamide
CID 53100000
N-[(4-ethylphenyl)methyl]-1,3-benzodioxole-5-sulfonamide
CID 110779544
1-(1,3-benzodioxol-5-yl)-3-(4-ethylphenyl)urea
CID 6466543
N-(1,3-benzodioxol-5-yl)-5-[(furan-2-ylmethylcarbamoylamino)methyl]-1,3,4-thiadiazole-2-carboxamide
CID 53100214
N-(4-methoxyphenyl)-5-[[(4-methylphenyl)sulfonylamino]methyl]-1,3,4-thiadiazole-2-carboxamide
CID 53100281
N-[4-(1,3-benzodioxol-5-ylmethylsulfamoyl)phenyl]-2-bromoacetamide
CID 57405329

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-yl)-5-[[(4-ethylphenyl)sulfonylamino]methyl]-1,3,4-thiadiazole-2-carboxamide?
The IUPAC name of N-(1,3-benzodioxol-5-yl)-5-[[(4-ethylphenyl)sulfonylamino]methyl]-1,3,4-thiadiazole-2-carboxamide (CID 53100372) is N-(1,3-benzodioxol-5-yl)-5-[[(4-ethylphenyl)sulfonylamino]methyl]-1,3,4-thiadiazole-2-carboxamide.
What is the SMILES notation for N-(1,3-benzodioxol-5-yl)-5-[[(4-ethylphenyl)sulfonylamino]methyl]-1,3,4-thiadiazole-2-carboxamide?
The canonical SMILES for N-(1,3-benzodioxol-5-yl)-5-[[(4-ethylphenyl)sulfonylamino]methyl]-1,3,4-thiadiazole-2-carboxamide is CCc1ccc(S(=O)(=O)NCc2nnc(C(=O)Nc3ccc4c(c3)OCO4)s2)cc1.
What is the InChIKey of N-(1,3-benzodioxol-5-yl)-5-[[(4-ethylphenyl)sulfonylamino]methyl]-1,3,4-thiadiazole-2-carboxamide?
The InChIKey is IREHLLKUHDGZRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18N4O5S2/c1-2-12-3-6-14(7-4-12)30(25,26)20-10-17-22-23-19(29-17)18(24)21-13-5-8-15-16(9-13)28-11-27-15/h3-9,20H,2,10-11H2,1H3,(H,21,24).
What are the key properties of N-(1,3-benzodioxol-5-yl)-5-[[(4-ethylphenyl)sulfonylamino]methyl]-1,3,4-thiadiazole-2-carboxamide?
N-(1,3-benzodioxol-5-yl)-5-[[(4-ethylphenyl)sulfonylamino]methyl]-1,3,4-thiadiazole-2-carboxamide has a molecular weight of 446.51 g/mol, XLogP of 2.56, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzodioxol-5-yl)-5-[[(4-ethylphenyl)sulfonylamino]methyl]-1,3,4-thiadiazole-2-carboxamide is sourced from PubChem (CID 53100372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).