2-chloro-N-(2,3-dihydro-1,4-benzodioxin-5-ylmethyl)-5-(trifluoromethyl)benzenesulfonamide

C16H13ClF3NO4S — CID 52883702

IUPAC2-chloro-N-(2,3-dihydro-1,4-benzodioxin-5-ylmethyl)-5-(trifluoromethyl)benzenesulfonamide
SMILESO=S(=O)(NCc1cccc2c1OCCO2)c1cc(C(F)(F)F)ccc1Cl
InChIInChI=1S/C16H13ClF3NO4S/c17-12-5-4-11(16(18,19)20)8-14(12)26(22,23)21-9-10-2-1-3-13-15(10)25-7-6-24-13/h1-5,8,21H,6-7,9H2
InChIKeyVQVAISYTPUOMFB-UHFFFAOYSA-N
MW407.80 g/mol
LogP3.61
Rot. Bonds4

About 2-chloro-N-(2,3-dihydro-1,4-benzodioxin-5-ylmethyl)-5-(trifluoromethyl)benzenesulfonamide

2-chloro-N-(2,3-dihydro-1,4-benzodioxin-5-ylmethyl)-5-(trifluoromethyl)benzenesulfonamide (PubChem CID 52883702) has the molecular formula C16H13ClF3NO4S and a molecular weight of 407.80 g/mol. Its IUPAC name is 2-chloro-N-(2,3-dihydro-1,4-benzodioxin-5-ylmethyl)-5-(trifluoromethyl)benzenesulfonamide.

Molecular Properties

Compound Name2-chloro-N-(2,3-dihydro-1,4-benzodioxin-5-ylmethyl)-5-(trifluoromethyl)benzenesulfonamide
PubChem CID52883702
Molecular FormulaC16H13ClF3NO4S
Molecular Weight407.80 g/mol
Exact Mass407.02
IUPAC Name2-chloro-N-(2,3-dihydro-1,4-benzodioxin-5-ylmethyl)-5-(trifluoromethyl)benzenesulfonamide
SMILESO=S(=O)(NCc1cccc2c1OCCO2)c1cc(C(F)(F)F)ccc1Cl
InChIInChI=1S/C16H13ClF3NO4S/c17-12-5-4-11(16(18,19)20)8-14(12)26(22,23)21-9-10-2-1-3-13-15(10)25-7-6-24-13/h1-5,8,21H,6-7,9H2
InChIKeyVQVAISYTPUOMFB-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

2-chloro-N-[(2-methoxy-3-pyridinyl)methyl]-5-(trifluoromethyl)benzenesulfonamide
CID 35389490
2-chloro-N-[[(3S)-oxolan-3-yl]methyl]-5-(trifluoromethyl)benzenesulfonamide
CID 94061212
2-chloro-N-(1,2,3,6-tetrahydropyridin-4-ylmethyl)-5-(trifluoromethyl)benzenesulfonamide;hydrochloride
CID 120721746
N-(2-amino-2-methylpropyl)-2-chloro-5-(trifluoromethyl)benzenesulfonamide;hydrochloride
CID 119988016
2-chloro-N-(2,3-dihydro-1,4-benzodioxin-5-ylmethyl)-4-fluoroaniline
CID 43583856
N-(1,3-benzodioxol-4-ylmethyl)-2-fluorobenzenesulfonamide
CID 61216385
2-chloro-N-(2,3-dihydro-1,4-benzodioxin-5-ylmethyl)aniline
CID 43583497
N-(3,4-dihydro-2H-1,5-benzodioxepin-6-ylmethyl)-5-(trifluoromethyl)pyridin-2-amine
CID 133385479
N-(2-bromoprop-2-enyl)-2-chloro-5-(trifluoromethyl)benzenesulfonamide
CID 113465018
2-chloro-N-[(6-phenylpyrimidin-4-yl)methyl]-5-(trifluoromethyl)benzenesulfonamide
CID 122262182
2-chloro-N-[[4-[2-(dimethylamino)ethoxy]phenyl]methyl]-5-(trifluoromethyl)benzenesulfonamide
CID 60530864
N-[2-[[2-chloro-5-(trifluoromethyl)phenyl]sulfonylamino]ethyl]acetamide
CID 3824070

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-(2,3-dihydro-1,4-benzodioxin-5-ylmethyl)-5-(trifluoromethyl)benzenesulfonamide?
The IUPAC name of 2-chloro-N-(2,3-dihydro-1,4-benzodioxin-5-ylmethyl)-5-(trifluoromethyl)benzenesulfonamide (CID 52883702) is 2-chloro-N-(2,3-dihydro-1,4-benzodioxin-5-ylmethyl)-5-(trifluoromethyl)benzenesulfonamide.
What is the SMILES notation for 2-chloro-N-(2,3-dihydro-1,4-benzodioxin-5-ylmethyl)-5-(trifluoromethyl)benzenesulfonamide?
The canonical SMILES for 2-chloro-N-(2,3-dihydro-1,4-benzodioxin-5-ylmethyl)-5-(trifluoromethyl)benzenesulfonamide is O=S(=O)(NCc1cccc2c1OCCO2)c1cc(C(F)(F)F)ccc1Cl.
What is the InChIKey of 2-chloro-N-(2,3-dihydro-1,4-benzodioxin-5-ylmethyl)-5-(trifluoromethyl)benzenesulfonamide?
The InChIKey is VQVAISYTPUOMFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13ClF3NO4S/c17-12-5-4-11(16(18,19)20)8-14(12)26(22,23)21-9-10-2-1-3-13-15(10)25-7-6-24-13/h1-5,8,21H,6-7,9H2.
What are the key properties of 2-chloro-N-(2,3-dihydro-1,4-benzodioxin-5-ylmethyl)-5-(trifluoromethyl)benzenesulfonamide?
2-chloro-N-(2,3-dihydro-1,4-benzodioxin-5-ylmethyl)-5-(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 2-chloro-N-(2,3-dihydro-1,4-benzodioxin-5-ylmethyl)-5-(trifluoromethyl)benzenesulfonamide is sourced from PubChem (CID 52883702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).