2,6-dimethoxy-N-[4-methoxy-6-(2,2,2-trifluoroethoxymethyl)-1,2-benzoxazol-3-yl]benzenesulfonamide

C19H19F3N2O7S — CID 146288874

IUPAC2,6-dimethoxy-N-[4-methoxy-6-(2,2,2-trifluoroethoxymethyl)-1,2-benzoxazol-3-yl]benzenesulfonamide
SMILESCOc1cccc(OC)c1S(=O)(=O)Nc1noc2cc(COCC(F)(F)F)cc(OC)c12
InChIInChI=1S/C19H19F3N2O7S/c1-27-12-5-4-6-13(28-2)17(12)32(25,26)24-18-16-14(29-3)7-11(8-15(16)31-23-18)9-30-10-19(20,21)22/h4-8H,9-10H2,1-3H3,(H,23,24)
InChIKeyHTEKDPBEWLVODW-UHFFFAOYSA-N
MW476.43 g/mol
LogP3.73
Rot. Bonds9

About 2,6-dimethoxy-N-[4-methoxy-6-(2,2,2-trifluoroethoxymethyl)-1,2-benzoxazol-3-yl]benzenesulfonamide

2,6-dimethoxy-N-[4-methoxy-6-(2,2,2-trifluoroethoxymethyl)-1,2-benzoxazol-3-yl]benzenesulfonamide (PubChem CID 146288874) has the molecular formula C19H19F3N2O7S and a molecular weight of 476.43 g/mol. Its IUPAC name is 2,6-dimethoxy-N-[4-methoxy-6-(2,2,2-trifluoroethoxymethyl)-1,2-benzoxazol-3-yl]benzenesulfonamide.

Molecular Properties

Compound Name2,6-dimethoxy-N-[4-methoxy-6-(2,2,2-trifluoroethoxymethyl)-1,2-benzoxazol-3-yl]benzenesulfonamide
PubChem CID146288874
Molecular FormulaC19H19F3N2O7S
Molecular Weight476.43 g/mol
Exact Mass476.09
IUPAC Name2,6-dimethoxy-N-[4-methoxy-6-(2,2,2-trifluoroethoxymethyl)-1,2-benzoxazol-3-yl]benzenesulfonamide
SMILESCOc1cccc(OC)c1S(=O)(=O)Nc1noc2cc(COCC(F)(F)F)cc(OC)c12
InChIInChI=1S/C19H19F3N2O7S/c1-27-12-5-4-6-13(28-2)17(12)32(25,26)24-18-16-14(29-3)7-11(8-15(16)31-23-18)9-30-10-19(20,21)22/h4-8H,9-10H2,1-3H3,(H,23,24)
InChIKeyHTEKDPBEWLVODW-UHFFFAOYSA-N
XLogP3.73
TPSA109.12 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.43
LogP ≤ 53.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2,6-dimethoxy-N-[4-methoxy-6-(2,2,2-trifluoroethoxymethyl)-1,2-benzoxazol-3-yl]benzenesulfonamide?
The IUPAC name of 2,6-dimethoxy-N-[4-methoxy-6-(2,2,2-trifluoroethoxymethyl)-1,2-benzoxazol-3-yl]benzenesulfonamide (CID 146288874) is 2,6-dimethoxy-N-[4-methoxy-6-(2,2,2-trifluoroethoxymethyl)-1,2-benzoxazol-3-yl]benzenesulfonamide.
What is the SMILES notation for 2,6-dimethoxy-N-[4-methoxy-6-(2,2,2-trifluoroethoxymethyl)-1,2-benzoxazol-3-yl]benzenesulfonamide?
The canonical SMILES for 2,6-dimethoxy-N-[4-methoxy-6-(2,2,2-trifluoroethoxymethyl)-1,2-benzoxazol-3-yl]benzenesulfonamide is COc1cccc(OC)c1S(=O)(=O)Nc1noc2cc(COCC(F)(F)F)cc(OC)c12.
What is the InChIKey of 2,6-dimethoxy-N-[4-methoxy-6-(2,2,2-trifluoroethoxymethyl)-1,2-benzoxazol-3-yl]benzenesulfonamide?
The InChIKey is HTEKDPBEWLVODW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19F3N2O7S/c1-27-12-5-4-6-13(28-2)17(12)32(25,26)24-18-16-14(29-3)7-11(8-15(16)31-23-18)9-30-10-19(20,21)22/h4-8H,9-10H2,1-3H3,(H,23,24).
What are the key properties of 2,6-dimethoxy-N-[4-methoxy-6-(2,2,2-trifluoroethoxymethyl)-1,2-benzoxazol-3-yl]benzenesulfonamide?
2,6-dimethoxy-N-[4-methoxy-6-(2,2,2-trifluoroethoxymethyl)-1,2-benzoxazol-3-yl]benzenesulfonamide has a molecular weight of 476.43 g/mol, XLogP of 3.73, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-dimethoxy-N-[4-methoxy-6-(2,2,2-trifluoroethoxymethyl)-1,2-benzoxazol-3-yl]benzenesulfonamide is sourced from PubChem (CID 146288874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).