N-[2-(1,3-benzodioxol-5-yloxy)ethyl]-3,5-bis(trifluoromethyl)benzenesulfonamide

C17H13F6NO5S — CID 30366380

IUPACN-[2-(1,3-benzodioxol-5-yloxy)ethyl]-3,5-bis(trifluoromethyl)benzenesulfonamide
SMILESO=S(=O)(NCCOc1ccc2c(c1)OCO2)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C17H13F6NO5S/c18-16(19,20)10-5-11(17(21,22)23)7-13(6-10)30(25,26)24-3-4-27-12-1-2-14-15(8-12)29-9-28-14/h1-2,5-8,24H,3-4,9H2
InChIKeyCOLGJPBWUPKPDH-UHFFFAOYSA-N
MW457.35 g/mol
LogP3.81
Rot. Bonds6

About N-[2-(1,3-benzodioxol-5-yloxy)ethyl]-3,5-bis(trifluoromethyl)benzenesulfonamide

N-[2-(1,3-benzodioxol-5-yloxy)ethyl]-3,5-bis(trifluoromethyl)benzenesulfonamide (PubChem CID 30366380) has the molecular formula C17H13F6NO5S and a molecular weight of 457.35 g/mol. Its IUPAC name is N-[2-(1,3-benzodioxol-5-yloxy)ethyl]-3,5-bis(trifluoromethyl)benzenesulfonamide.

Molecular Properties

Compound NameN-[2-(1,3-benzodioxol-5-yloxy)ethyl]-3,5-bis(trifluoromethyl)benzenesulfonamide
PubChem CID30366380
Molecular FormulaC17H13F6NO5S
Molecular Weight457.35 g/mol
Exact Mass457.04
IUPAC NameN-[2-(1,3-benzodioxol-5-yloxy)ethyl]-3,5-bis(trifluoromethyl)benzenesulfonamide
SMILESO=S(=O)(NCCOc1ccc2c(c1)OCO2)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C17H13F6NO5S/c18-16(19,20)10-5-11(17(21,22)23)7-13(6-10)30(25,26)24-3-4-27-12-1-2-14-15(8-12)29-9-28-14/h1-2,5-8,24H,3-4,9H2
InChIKeyCOLGJPBWUPKPDH-UHFFFAOYSA-N
XLogP3.81
TPSA73.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.35
LogP ≤ 53.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[2-(1,3-benzodioxol-5-yloxy)ethyl]-4-ethylbenzenesulfonamide
CID 30366365
N-[2-(4-tert-butylphenoxy)ethyl]-1,3-benzodioxole-5-sulfonamide
CID 113100545
N-[2-(3-tert-butylphenoxy)ethyl]-1,3-benzodioxole-5-sulfonamide
CID 113100503
N-[2-(4-methylphenoxy)ethyl]-1,3-benzodioxole-5-sulfonamide
CID 113099181
N-[2-(1,3-benzodioxol-5-yloxy)ethyl]-2,5-dimethoxybenzenesulfonamide
CID 30366359
N-[2-[[3,5-bis(trifluoromethyl)phenyl]sulfonylamino]ethyl]-3,5-bis(trifluoromethyl)benzenesulfonamide
CID 2804037
N-[2-(1,3-benzodioxol-5-yloxy)ethyl]-3-[(3,4-dimethylphenyl)sulfonylamino]propanamide
CID 55846957
3-(1,3-benzodioxol-5-yloxy)-N-ethylpropane-1-sulfonamide
CID 16884230
3-(1,3-benzodioxol-5-yloxy)propane-1-sulfonate
CID 20593635
N-(2-propan-2-yloxyethyl)-1,3-benzodioxole-5-sulfonamide
CID 110602847
N-[2-(3,5-dimethylphenoxy)ethyl]-3-(trifluoromethyl)benzenesulfonamide
CID 30867149
3-(1,3-benzodioxol-5-yloxy)-N-[(4-fluorophenyl)methyl]propane-1-sulfonamide
CID 16884247

Frequently Asked Questions

What is the IUPAC name of N-[2-(1,3-benzodioxol-5-yloxy)ethyl]-3,5-bis(trifluoromethyl)benzenesulfonamide?
The IUPAC name of N-[2-(1,3-benzodioxol-5-yloxy)ethyl]-3,5-bis(trifluoromethyl)benzenesulfonamide (CID 30366380) is N-[2-(1,3-benzodioxol-5-yloxy)ethyl]-3,5-bis(trifluoromethyl)benzenesulfonamide.
What is the SMILES notation for N-[2-(1,3-benzodioxol-5-yloxy)ethyl]-3,5-bis(trifluoromethyl)benzenesulfonamide?
The canonical SMILES for N-[2-(1,3-benzodioxol-5-yloxy)ethyl]-3,5-bis(trifluoromethyl)benzenesulfonamide is O=S(=O)(NCCOc1ccc2c(c1)OCO2)c1cc(C(F)(F)F)cc(C(F)(F)F)c1.
What is the InChIKey of N-[2-(1,3-benzodioxol-5-yloxy)ethyl]-3,5-bis(trifluoromethyl)benzenesulfonamide?
The InChIKey is COLGJPBWUPKPDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13F6NO5S/c18-16(19,20)10-5-11(17(21,22)23)7-13(6-10)30(25,26)24-3-4-27-12-1-2-14-15(8-12)29-9-28-14/h1-2,5-8,24H,3-4,9H2.
What are the key properties of N-[2-(1,3-benzodioxol-5-yloxy)ethyl]-3,5-bis(trifluoromethyl)benzenesulfonamide?
N-[2-(1,3-benzodioxol-5-yloxy)ethyl]-3,5-bis(trifluoromethyl)benzenesulfonamide has a molecular weight of 457.35 g/mol, XLogP of 3.81, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(1,3-benzodioxol-5-yloxy)ethyl]-3,5-bis(trifluoromethyl)benzenesulfonamide is sourced from PubChem (CID 30366380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).