2-chloro-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-5-(trifluoromethyl)benzenesulfonamide

C16H13ClF3NO4S — CID 3532542

IUPAC2-chloro-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-5-(trifluoromethyl)benzenesulfonamide
SMILESO=S(=O)(Nc1ccc2c(c1)OCCCO2)c1cc(C(F)(F)F)ccc1Cl
InChIInChI=1S/C16H13ClF3NO4S/c17-12-4-2-10(16(18,19)20)8-15(12)26(22,23)21-11-3-5-13-14(9-11)25-7-1-6-24-13/h2-5,8-9,21H,1,6-7H2
InChIKeyWTSJUABJTWWLPZ-UHFFFAOYSA-N
MW407.80 g/mol
LogP4.32
Rot. Bonds3

About 2-chloro-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-5-(trifluoromethyl)benzenesulfonamide

2-chloro-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-5-(trifluoromethyl)benzenesulfonamide (PubChem CID 3532542) has the molecular formula C16H13ClF3NO4S and a molecular weight of 407.80 g/mol. Its IUPAC name is 2-chloro-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-5-(trifluoromethyl)benzenesulfonamide.

Molecular Properties

Compound Name2-chloro-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-5-(trifluoromethyl)benzenesulfonamide
PubChem CID3532542
Molecular FormulaC16H13ClF3NO4S
Molecular Weight407.80 g/mol
Exact Mass407.02
IUPAC Name2-chloro-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-5-(trifluoromethyl)benzenesulfonamide
SMILESO=S(=O)(Nc1ccc2c(c1)OCCCO2)c1cc(C(F)(F)F)ccc1Cl
InChIInChI=1S/C16H13ClF3NO4S/c17-12-4-2-10(16(18,19)20)8-15(12)26(22,23)21-11-3-5-13-14(9-11)25-7-1-6-24-13/h2-5,8-9,21H,1,6-7H2
InChIKeyWTSJUABJTWWLPZ-UHFFFAOYSA-N
XLogP4.32
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.80
LogP ≤ 54.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-5-(trifluoromethyl)benzenesulfonamide?
The IUPAC name of 2-chloro-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-5-(trifluoromethyl)benzenesulfonamide (CID 3532542) is 2-chloro-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-5-(trifluoromethyl)benzenesulfonamide.
What is the SMILES notation for 2-chloro-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-5-(trifluoromethyl)benzenesulfonamide?
The canonical SMILES for 2-chloro-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-5-(trifluoromethyl)benzenesulfonamide is O=S(=O)(Nc1ccc2c(c1)OCCCO2)c1cc(C(F)(F)F)ccc1Cl.
What is the InChIKey of 2-chloro-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-5-(trifluoromethyl)benzenesulfonamide?
The InChIKey is WTSJUABJTWWLPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13ClF3NO4S/c17-12-4-2-10(16(18,19)20)8-15(12)26(22,23)21-11-3-5-13-14(9-11)25-7-1-6-24-13/h2-5,8-9,21H,1,6-7H2.
What are the key properties of 2-chloro-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-5-(trifluoromethyl)benzenesulfonamide?
2-chloro-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-5-(trifluoromethyl)benzenesulfonamide has a molecular weight of 407.80 g/mol, XLogP of 4.32, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-5-(trifluoromethyl)benzenesulfonamide is sourced from PubChem (CID 3532542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).