N-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide

C14H17N3O4S2 — CID 35539045

IUPACN-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
SMILESCC(C)Cc1nnc(NS(=O)(=O)c2ccc3c(c2)OCCO3)s1
InChIInChI=1S/C14H17N3O4S2/c1-9(2)7-13-15-16-14(22-13)17-23(18,19)10-3-4-11-12(8-10)21-6-5-20-11/h3-4,8-9H,5-7H2,1-2H3,(H,16,17)
InChIKeyYDGUHBLMMOSGIM-UHFFFAOYSA-N
MW355.44 g/mol
LogP2.31
Rot. Bonds5

About N-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide

N-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide (PubChem CID 35539045) has the molecular formula C14H17N3O4S2 and a molecular weight of 355.44 g/mol. Its IUPAC name is N-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide.

Molecular Properties

Compound NameN-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
PubChem CID35539045
Molecular FormulaC14H17N3O4S2
Molecular Weight355.44 g/mol
Exact Mass355.07
IUPAC NameN-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
SMILESCC(C)Cc1nnc(NS(=O)(=O)c2ccc3c(c2)OCCO3)s1
InChIInChI=1S/C14H17N3O4S2/c1-9(2)7-13-15-16-14(22-13)17-23(18,19)10-3-4-11-12(8-10)21-6-5-20-11/h3-4,8-9H,5-7H2,1-2H3,(H,16,17)
InChIKeyYDGUHBLMMOSGIM-UHFFFAOYSA-N
XLogP2.31
TPSA90.41 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.44
LogP ≤ 52.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

N-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
CID 35539040
6-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)-N-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]hexanamide
CID 24647753
4-hydroxy-N-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]benzenesulfonamide
CID 106261423
3-amino-N-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]benzenesulfonamide
CID 20983490
4-cyano-N-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]benzenesulfonamide
CID 103740834
N-(3-propan-2-yl-1,2,4-thiadiazol-5-yl)-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
CID 21081378
2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-N-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]acetamide
CID 16548026
3-amino-5-methyl-N-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]benzenesulfonamide
CID 106259695
N-(5-bromo-1,3-thiazol-2-yl)-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
CID 60784344
N-(4-propan-2-ylphenyl)-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
CID 2273106
N-[4-[(2S)-butan-2-yl]phenyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
CID 7940763
3-(1,3-benzodioxol-5-ylmethylsulfamoyl)-N-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]benzamide
CID 24647747

Frequently Asked Questions

What is the IUPAC name of N-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide?
The IUPAC name of N-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide (CID 35539045) is N-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide.
What is the SMILES notation for N-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide?
The canonical SMILES for N-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide is CC(C)Cc1nnc(NS(=O)(=O)c2ccc3c(c2)OCCO3)s1.
What is the InChIKey of N-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide?
The InChIKey is YDGUHBLMMOSGIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17N3O4S2/c1-9(2)7-13-15-16-14(22-13)17-23(18,19)10-3-4-11-12(8-10)21-6-5-20-11/h3-4,8-9H,5-7H2,1-2H3,(H,16,17).
What are the key properties of N-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide?
N-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide has a molecular weight of 355.44 g/mol, XLogP of 2.31, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide is sourced from PubChem (CID 35539045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).