N-(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-2,3,4-trifluorobenzenesulfonamide

C14H9ClF3NO4S — CID 39876941

IUPACN-(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-2,3,4-trifluorobenzenesulfonamide
SMILESO=S(=O)(Nc1cc2c(cc1Cl)OCCO2)c1ccc(F)c(F)c1F
InChIInChI=1S/C14H9ClF3NO4S/c15-7-5-10-11(23-4-3-22-10)6-9(7)19-24(20,21)12-2-1-8(16)13(17)14(12)18/h1-2,5-6,19H,3-4H2
InChIKeyLOLMUNBZMNKRHM-UHFFFAOYSA-N
MW379.74 g/mol
LogP3.33
Rot. Bonds3

About N-(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-2,3,4-trifluorobenzenesulfonamide

N-(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-2,3,4-trifluorobenzenesulfonamide (PubChem CID 39876941) has the molecular formula C14H9ClF3NO4S and a molecular weight of 379.74 g/mol. Its IUPAC name is N-(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-2,3,4-trifluorobenzenesulfonamide.

Molecular Properties

Compound NameN-(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-2,3,4-trifluorobenzenesulfonamide
PubChem CID39876941
Molecular FormulaC14H9ClF3NO4S
Molecular Weight379.74 g/mol
Exact Mass378.99
IUPAC NameN-(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-2,3,4-trifluorobenzenesulfonamide
SMILESO=S(=O)(Nc1cc2c(cc1Cl)OCCO2)c1ccc(F)c(F)c1F
InChIInChI=1S/C14H9ClF3NO4S/c15-7-5-10-11(23-4-3-22-10)6-9(7)19-24(20,21)12-2-1-8(16)13(17)14(12)18/h1-2,5-6,19H,3-4H2
InChIKeyLOLMUNBZMNKRHM-UHFFFAOYSA-N
XLogP3.33
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.74
LogP ≤ 53.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Related Compounds

N-(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-3,5-difluorobenzenesulfonamide
CID 39876899
2-bromo-N-(7-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-4-methylbenzenesulfonamide
CID 35537941
N-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-4-chloro-2-(trifluoromethyl)benzenesulfonamide
CID 2474429
N-(2-amino-5-fluorophenyl)-2,3,4-trifluorobenzenesulfonamide
CID 63257823
N-(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-4-methoxy-2-nitrobenzenesulfonamide
CID 18148288
N-(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-1H-pyrazole-5-sulfonamide
CID 102692511
3-amino-N-(2,5-dichlorophenyl)-2,4-difluorobenzenesulfonamide
CID 107343077
6-chloro-N-[(2,3-difluorophenyl)methyl]-2,3-dihydro-1,4-benzodioxin-7-amine
CID 63667887
N-(4-chloro-2-methoxy-5-methylphenyl)-2,3,4-trifluorobenzenesulfonamide
CID 8523518
N-(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-1H-pyrazole-4-sulfonamide
CID 47363917
2-chloro-N-(6-chloro-1,3-benzodioxol-5-yl)pyridine-3-sulfonamide
CID 60712774
6-bromo-N-(4-chlorophenyl)-2,3-dihydro-1,4-benzodioxine-7-sulfonamide
CID 48927193

Frequently Asked Questions

What is the IUPAC name of N-(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-2,3,4-trifluorobenzenesulfonamide?
The IUPAC name of N-(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-2,3,4-trifluorobenzenesulfonamide (CID 39876941) is N-(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-2,3,4-trifluorobenzenesulfonamide.
What is the SMILES notation for N-(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-2,3,4-trifluorobenzenesulfonamide?
The canonical SMILES for N-(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-2,3,4-trifluorobenzenesulfonamide is O=S(=O)(Nc1cc2c(cc1Cl)OCCO2)c1ccc(F)c(F)c1F.
What is the InChIKey of N-(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-2,3,4-trifluorobenzenesulfonamide?
The InChIKey is LOLMUNBZMNKRHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H9ClF3NO4S/c15-7-5-10-11(23-4-3-22-10)6-9(7)19-24(20,21)12-2-1-8(16)13(17)14(12)18/h1-2,5-6,19H,3-4H2.
What are the key properties of N-(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-2,3,4-trifluorobenzenesulfonamide?
N-(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-2,3,4-trifluorobenzenesulfonamide has a molecular weight of 379.74 g/mol, XLogP of 3.33, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-2,3,4-trifluorobenzenesulfonamide is sourced from PubChem (CID 39876941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).