N-(2H-benzotriazol-4-yl)-1,3-benzodioxole-5-sulfonamide

C13H10N4O4S — CID 110732214

IUPACN-(2H-benzotriazol-4-yl)-1,3-benzodioxole-5-sulfonamide
SMILESO=S(=O)(Nc1cccc2n[nH]nc12)c1ccc2c(c1)OCO2
InChIInChI=1S/C13H10N4O4S/c18-22(19,8-4-5-11-12(6-8)21-7-20-11)16-10-3-1-2-9-13(10)15-17-14-9/h1-6,16H,7H2,(H,14,15,17)
InChIKeyLXPVHHUSDGQXFO-UHFFFAOYSA-N
MW318.31 g/mol
LogP1.49
Rot. Bonds3

About N-(2H-benzotriazol-4-yl)-1,3-benzodioxole-5-sulfonamide

N-(2H-benzotriazol-4-yl)-1,3-benzodioxole-5-sulfonamide (PubChem CID 110732214) has the molecular formula C13H10N4O4S and a molecular weight of 318.31 g/mol. Its IUPAC name is N-(2H-benzotriazol-4-yl)-1,3-benzodioxole-5-sulfonamide.

Molecular Properties

Compound NameN-(2H-benzotriazol-4-yl)-1,3-benzodioxole-5-sulfonamide
PubChem CID110732214
Molecular FormulaC13H10N4O4S
Molecular Weight318.31 g/mol
Exact Mass318.04
IUPAC NameN-(2H-benzotriazol-4-yl)-1,3-benzodioxole-5-sulfonamide
SMILESO=S(=O)(Nc1cccc2n[nH]nc12)c1ccc2c(c1)OCO2
InChIInChI=1S/C13H10N4O4S/c18-22(19,8-4-5-11-12(6-8)21-7-20-11)16-10-3-1-2-9-13(10)15-17-14-9/h1-6,16H,7H2,(H,14,15,17)
InChIKeyLXPVHHUSDGQXFO-UHFFFAOYSA-N
XLogP1.49
TPSA106.20 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.31
LogP ≤ 51.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

N-(2H-benzotriazol-4-yl)-3,4-dimethylbenzenesulfonamide
CID 110732198
N-(2H-benzotriazol-4-yl)-4-tert-butylbenzenesulfonamide
CID 110732242
N-[2-[methyl(methylsulfonyl)amino]phenyl]-1,3-benzodioxole-5-sulfonamide
CID 113093547
N-(5-phenyl-1H-pyrazol-3-yl)-1,3-benzodioxole-5-sulfonamide
CID 110868216
N-(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)-1,3-benzodioxole-5-sulfonamide
CID 110778061
N-(2,3-dichlorophenyl)-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
CID 1090608
N-[3-(naphthalen-1-ylamino)quinoxalin-2-yl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
CID 2398648
N-(1H-indazol-7-yl)-3,4-dihydro-2H-1,5-benzodioxepine-7-sulfonamide
CID 24653999
N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1,3-benzodioxole-5-sulfonamide
CID 110776722
N-(4-pyrazol-1-ylphenyl)-1,3-benzodioxole-5-sulfonamide
CID 110731351
N-[3-(1H-1,2,4-triazol-5-yl)phenyl]-1,3-benzodioxole-5-sulfonamide
CID 166202904
N-[3-(4-chlorophenyl)-1,2-oxazol-5-yl]-1,3-benzodioxole-5-sulfonamide
CID 112503122

Frequently Asked Questions

What is the IUPAC name of N-(2H-benzotriazol-4-yl)-1,3-benzodioxole-5-sulfonamide?
The IUPAC name of N-(2H-benzotriazol-4-yl)-1,3-benzodioxole-5-sulfonamide (CID 110732214) is N-(2H-benzotriazol-4-yl)-1,3-benzodioxole-5-sulfonamide.
What is the SMILES notation for N-(2H-benzotriazol-4-yl)-1,3-benzodioxole-5-sulfonamide?
The canonical SMILES for N-(2H-benzotriazol-4-yl)-1,3-benzodioxole-5-sulfonamide is O=S(=O)(Nc1cccc2n[nH]nc12)c1ccc2c(c1)OCO2.
What is the InChIKey of N-(2H-benzotriazol-4-yl)-1,3-benzodioxole-5-sulfonamide?
The InChIKey is LXPVHHUSDGQXFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10N4O4S/c18-22(19,8-4-5-11-12(6-8)21-7-20-11)16-10-3-1-2-9-13(10)15-17-14-9/h1-6,16H,7H2,(H,14,15,17).
What are the key properties of N-(2H-benzotriazol-4-yl)-1,3-benzodioxole-5-sulfonamide?
N-(2H-benzotriazol-4-yl)-1,3-benzodioxole-5-sulfonamide has a molecular weight of 318.31 g/mol, XLogP of 1.49, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2H-benzotriazol-4-yl)-1,3-benzodioxole-5-sulfonamide is sourced from PubChem (CID 110732214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).