N-(1,3-benzodioxol-5-yl)-2-(2,1,3-benzothiadiazol-4-ylsulfonylamino)-3-methylbutanamide

C18H18N4O5S2 — CID 75466439

IUPACN-(1,3-benzodioxol-5-yl)-2-(2,1,3-benzothiadiazol-4-ylsulfonylamino)-3-methylbutanamide
SMILESCC(C)C(NS(=O)(=O)c1cccc2nsnc12)C(=O)Nc1ccc2c(c1)OCO2
InChIInChI=1S/C18H18N4O5S2/c1-10(2)16(18(23)19-11-6-7-13-14(8-11)27-9-26-13)22-29(24,25)15-5-3-4-12-17(15)21-28-20-12/h3-8,10,16,22H,9H2,1-2H3,(H,19,23)
InChIKeyWXMQROQJWDOUCT-UHFFFAOYSA-N
MW434.50 g/mol
LogP2.36
Rot. Bonds6

About N-(1,3-benzodioxol-5-yl)-2-(2,1,3-benzothiadiazol-4-ylsulfonylamino)-3-methylbutanamide

N-(1,3-benzodioxol-5-yl)-2-(2,1,3-benzothiadiazol-4-ylsulfonylamino)-3-methylbutanamide (PubChem CID 75466439) has the molecular formula C18H18N4O5S2 and a molecular weight of 434.50 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-yl)-2-(2,1,3-benzothiadiazol-4-ylsulfonylamino)-3-methylbutanamide.

Molecular Properties

Compound NameN-(1,3-benzodioxol-5-yl)-2-(2,1,3-benzothiadiazol-4-ylsulfonylamino)-3-methylbutanamide
PubChem CID75466439
Molecular FormulaC18H18N4O5S2
Molecular Weight434.50 g/mol
Exact Mass434.07
IUPAC NameN-(1,3-benzodioxol-5-yl)-2-(2,1,3-benzothiadiazol-4-ylsulfonylamino)-3-methylbutanamide
SMILESCC(C)C(NS(=O)(=O)c1cccc2nsnc12)C(=O)Nc1ccc2c(c1)OCO2
InChIInChI=1S/C18H18N4O5S2/c1-10(2)16(18(23)19-11-6-7-13-14(8-11)27-9-26-13)22-29(24,25)15-5-3-4-12-17(15)21-28-20-12/h3-8,10,16,22H,9H2,1-2H3,(H,19,23)
InChIKeyWXMQROQJWDOUCT-UHFFFAOYSA-N
XLogP2.36
TPSA119.51 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.50
LogP ≤ 52.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

2-(2,1,3-benzothiadiazol-4-ylsulfonylamino)-3-methyl-N-(3-methylbutyl)butanamide
CID 20862194
2-(2,1,3-benzothiadiazol-4-ylsulfonylamino)-N-(2-ethoxyphenyl)-3-methylbutanamide
CID 20862203
2-(2,1,3-benzothiadiazol-4-ylsulfonylamino)-N-[(4-methoxyphenyl)methyl]-3-methylbutanamide
CID 20862186
(2S)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-methylbutanamide
CID 35808455
(2S,3S)-2-(2,1,3-benzothiadiazol-4-ylsulfonylamino)-3-methylpentanoate
CID 6924494
N-[3-methyl-1-oxo-1-(4-phenylpiperazin-1-yl)butan-2-yl]-2,1,3-benzothiadiazole-4-sulfonamide
CID 42909980
N-[(2R)-1-hydroxypropan-2-yl]-2,1,3-benzothiadiazole-4-sulfonamide
CID 79027696
(2R)-N-(3-chlorophenyl)-2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)-3-methylbutanamide
CID 2462966
(2S)-N-(3-chlorophenyl)-2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)-3-methylbutanamide
CID 2462964
(2S)-2-(2,1,3-benzothiadiazol-4-ylsulfonylamino)-3,3-dimethylbutanoate
CID 2342094
(2S)-N-(4-acetamidophenyl)-2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)-3-methylbutanamide
CID 41295496
(2R)-N-(1,3-benzodioxol-5-yl)-2-hydroxypropanamide
CID 94681442

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-yl)-2-(2,1,3-benzothiadiazol-4-ylsulfonylamino)-3-methylbutanamide?
The IUPAC name of N-(1,3-benzodioxol-5-yl)-2-(2,1,3-benzothiadiazol-4-ylsulfonylamino)-3-methylbutanamide (CID 75466439) is N-(1,3-benzodioxol-5-yl)-2-(2,1,3-benzothiadiazol-4-ylsulfonylamino)-3-methylbutanamide.
What is the SMILES notation for N-(1,3-benzodioxol-5-yl)-2-(2,1,3-benzothiadiazol-4-ylsulfonylamino)-3-methylbutanamide?
The canonical SMILES for N-(1,3-benzodioxol-5-yl)-2-(2,1,3-benzothiadiazol-4-ylsulfonylamino)-3-methylbutanamide is CC(C)C(NS(=O)(=O)c1cccc2nsnc12)C(=O)Nc1ccc2c(c1)OCO2.
What is the InChIKey of N-(1,3-benzodioxol-5-yl)-2-(2,1,3-benzothiadiazol-4-ylsulfonylamino)-3-methylbutanamide?
The InChIKey is WXMQROQJWDOUCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N4O5S2/c1-10(2)16(18(23)19-11-6-7-13-14(8-11)27-9-26-13)22-29(24,25)15-5-3-4-12-17(15)21-28-20-12/h3-8,10,16,22H,9H2,1-2H3,(H,19,23).
What are the key properties of N-(1,3-benzodioxol-5-yl)-2-(2,1,3-benzothiadiazol-4-ylsulfonylamino)-3-methylbutanamide?
N-(1,3-benzodioxol-5-yl)-2-(2,1,3-benzothiadiazol-4-ylsulfonylamino)-3-methylbutanamide has a molecular weight of 434.50 g/mol, XLogP of 2.36, 6 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)-2-(2,1,3-benzothiadiazol-4-ylsulfonylamino)-3-methylbutanamide is sourced from PubChem (CID 75466439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).