4-chloro-N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-3-(trifluoromethyl)benzenesulfonamide

C16H13ClF3NO4S — CID 26943535

IUPAC4-chloro-N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-3-(trifluoromethyl)benzenesulfonamide
SMILESO=S(=O)(NCc1ccc2c(c1)OCCO2)c1ccc(Cl)c(C(F)(F)F)c1
InChIInChI=1S/C16H13ClF3NO4S/c17-13-3-2-11(8-12(13)16(18,19)20)26(22,23)21-9-10-1-4-14-15(7-10)25-6-5-24-14/h1-4,7-8,21H,5-6,9H2
InChIKeyXGIKEBOVSKXEIA-UHFFFAOYSA-N
MW407.80 g/mol
LogP3.61
Rot. Bonds4

About 4-chloro-N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-3-(trifluoromethyl)benzenesulfonamide

4-chloro-N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-3-(trifluoromethyl)benzenesulfonamide (PubChem CID 26943535) has the molecular formula C16H13ClF3NO4S and a molecular weight of 407.80 g/mol. Its IUPAC name is 4-chloro-N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-3-(trifluoromethyl)benzenesulfonamide.

Molecular Properties

Compound Name4-chloro-N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-3-(trifluoromethyl)benzenesulfonamide
PubChem CID26943535
Molecular FormulaC16H13ClF3NO4S
Molecular Weight407.80 g/mol
Exact Mass407.02
IUPAC Name4-chloro-N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-3-(trifluoromethyl)benzenesulfonamide
SMILESO=S(=O)(NCc1ccc2c(c1)OCCO2)c1ccc(Cl)c(C(F)(F)F)c1
InChIInChI=1S/C16H13ClF3NO4S/c17-13-3-2-11(8-12(13)16(18,19)20)26(22,23)21-9-10-1-4-14-15(7-10)25-6-5-24-14/h1-4,7-8,21H,5-6,9H2
InChIKeyXGIKEBOVSKXEIA-UHFFFAOYSA-N
XLogP3.61
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.80
LogP ≤ 53.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-amino-N-(1,3-benzodioxol-5-ylmethyl)-3-(trifluoromethyl)benzenesulfonamide
CID 67976172
N-(1,3-benzodioxol-5-ylmethyl)-4-bromo-3-(trifluoromethyl)benzenesulfonamide
CID 67975871
1-[4-chloro-3-(trifluoromethyl)phenyl]sulfonyl-4-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)piperazine
CID 46633503
N-[[4-chloro-3-(trifluoromethyl)phenyl]methyl]-4-methylbenzenesulfonamide
CID 3674738
4-bromo-N-[[4-chloro-3-(trifluoromethyl)phenyl]methyl]benzenesulfonamide
CID 5102695
N-(1,3-benzodioxol-5-ylmethyl)-3-nitro-4-(trifluoromethyl)benzenesulfonamide
CID 57404654
[4-[[[4-chloro-3-(trifluoromethyl)phenyl]sulfonylamino]methyl]phenyl]methyl-dimethylazanium
CID 9191347
3,4-dichloro-N-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]benzenesulfonamide
CID 43008790
N-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]-3,4-dihydro-2H-1,5-benzodioxepine-7-sulfonamide
CID 31113519
N-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-3,4-dihydro-2H-1,5-benzodioxepine-7-sulfonamide
CID 91647413
N-(1,3-benzodioxol-5-ylmethyl)-4-chlorobenzenesulfonamide
CID 825686
N-[(4-methylphenyl)methyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
CID 801583

Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-3-(trifluoromethyl)benzenesulfonamide?
The IUPAC name of 4-chloro-N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-3-(trifluoromethyl)benzenesulfonamide (CID 26943535) is 4-chloro-N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-3-(trifluoromethyl)benzenesulfonamide.
What is the SMILES notation for 4-chloro-N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-3-(trifluoromethyl)benzenesulfonamide?
The canonical SMILES for 4-chloro-N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-3-(trifluoromethyl)benzenesulfonamide is O=S(=O)(NCc1ccc2c(c1)OCCO2)c1ccc(Cl)c(C(F)(F)F)c1.
What is the InChIKey of 4-chloro-N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-3-(trifluoromethyl)benzenesulfonamide?
The InChIKey is XGIKEBOVSKXEIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13ClF3NO4S/c17-13-3-2-11(8-12(13)16(18,19)20)26(22,23)21-9-10-1-4-14-15(7-10)25-6-5-24-14/h1-4,7-8,21H,5-6,9H2.
What are the key properties of 4-chloro-N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-3-(trifluoromethyl)benzenesulfonamide?
4-chloro-N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-3-(trifluoromethyl)benzenesulfonamide has a molecular weight of 407.80 g/mol, XLogP of 3.61, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-3-(trifluoromethyl)benzenesulfonamide is sourced from PubChem (CID 26943535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).