N-(1,3-benzodioxol-5-yl)-3,4-difluorobenzenesulfonamide

C13H9F2NO4S — CID 2384847

IUPACN-(1,3-benzodioxol-5-yl)-3,4-difluorobenzenesulfonamide
SMILESO=S(=O)(Nc1ccc2c(c1)OCO2)c1ccc(F)c(F)c1
InChIInChI=1S/C13H9F2NO4S/c14-10-3-2-9(6-11(10)15)21(17,18)16-8-1-4-12-13(5-8)20-7-19-12/h1-6,16H,7H2
InChIKeyHQHXRMJIXIKUNY-UHFFFAOYSA-N
MW313.28 g/mol
LogP2.49
Rot. Bonds3

About N-(1,3-benzodioxol-5-yl)-3,4-difluorobenzenesulfonamide

N-(1,3-benzodioxol-5-yl)-3,4-difluorobenzenesulfonamide (PubChem CID 2384847) has the molecular formula C13H9F2NO4S and a molecular weight of 313.28 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-yl)-3,4-difluorobenzenesulfonamide.

Molecular Properties

Compound NameN-(1,3-benzodioxol-5-yl)-3,4-difluorobenzenesulfonamide
PubChem CID2384847
Molecular FormulaC13H9F2NO4S
Molecular Weight313.28 g/mol
Exact Mass313.02
IUPAC NameN-(1,3-benzodioxol-5-yl)-3,4-difluorobenzenesulfonamide
SMILESO=S(=O)(Nc1ccc2c(c1)OCO2)c1ccc(F)c(F)c1
InChIInChI=1S/C13H9F2NO4S/c14-10-3-2-9(6-11(10)15)21(17,18)16-8-1-4-12-13(5-8)20-7-19-12/h1-6,16H,7H2
InChIKeyHQHXRMJIXIKUNY-UHFFFAOYSA-N
XLogP2.49
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.28
LogP ≤ 52.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'sulfonamide_C(5)', 'substructure': 'N/A'}

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Related Compounds

N-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-fluorobenzenesulfonamide
CID 852233
N-(1,3-benzodioxol-5-yl)-4-ethoxybenzenesulfonamide
CID 975650
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-3,4-difluorobenzenesulfonamide
CID 2376193
N-(3,4-dimethoxyphenyl)-3,4-dimethoxybenzenesulfonamide
CID 1004366
N-(1,3-benzodioxol-5-yl)ethanesulfonamide
CID 1225729
N-1,3-benzodioxol-5-yl-5-fluoro-2-methoxybenzenesulfonamide
CID 1508539
N-(1,3-benzodioxol-5-yl)-4-methoxybenzenesulfonamide
CID 868942
Ethyl {4-[(1,3-benzodioxol-5-ylamino)sulfonyl]phenoxy}acetate
CID 1005954
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2,3,4,5,6-pentafluorobenzenesulfonamide
CID 15489351
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-fluorobenzenesulfonamide
CID 730268
N-1,3-benzodioxol-5-yl-3,4-dimethoxybenzenesulfonamide
CID 768991
3,4-dimethoxy-N-(3-methoxyphenyl)benzenesulfonamide
CID 778398

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-yl)-3,4-difluorobenzenesulfonamide?
The IUPAC name of N-(1,3-benzodioxol-5-yl)-3,4-difluorobenzenesulfonamide (CID 2384847) is N-(1,3-benzodioxol-5-yl)-3,4-difluorobenzenesulfonamide.
What is the SMILES notation for N-(1,3-benzodioxol-5-yl)-3,4-difluorobenzenesulfonamide?
The canonical SMILES for N-(1,3-benzodioxol-5-yl)-3,4-difluorobenzenesulfonamide is O=S(=O)(Nc1ccc2c(c1)OCO2)c1ccc(F)c(F)c1.
What is the InChIKey of N-(1,3-benzodioxol-5-yl)-3,4-difluorobenzenesulfonamide?
The InChIKey is HQHXRMJIXIKUNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9F2NO4S/c14-10-3-2-9(6-11(10)15)21(17,18)16-8-1-4-12-13(5-8)20-7-19-12/h1-6,16H,7H2.
What are the key properties of N-(1,3-benzodioxol-5-yl)-3,4-difluorobenzenesulfonamide?
N-(1,3-benzodioxol-5-yl)-3,4-difluorobenzenesulfonamide has a molecular weight of 313.28 g/mol, XLogP of 2.49, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzodioxol-5-yl)-3,4-difluorobenzenesulfonamide is sourced from PubChem (CID 2384847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).