(3R)-N-[(1R)-1-[2-fluoro-4-(methanesulfonamido)-5-methylphenyl]ethyl]-6-(trifluoromethyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide

C20H20F4N2O5S — CID 58118629

IUPAC(3R)-N-[(1R)-1-[2-fluoro-4-(methanesulfonamido)-5-methylphenyl]ethyl]-6-(trifluoromethyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide
SMILESCc1cc([C@@H](C)NC(=O)[C@H]2COc3ccc(C(F)(F)F)cc3O2)c(F)cc1NS(C)(=O)=O
InChIInChI=1S/C20H20F4N2O5S/c1-10-6-13(14(21)8-15(10)26-32(3,28)29)11(2)25-19(27)18-9-30-16-5-4-12(20(22,23)24)7-17(16)31-18/h4-8,11,18,26H,9H2,1-3H3,(H,25,27)/t11-,18-/m1/s1
InChIKeyFVSQMHYLOCUZTN-ADLMAVQZSA-N
MW476.45 g/mol
LogP3.54
Rot. Bonds5

About (3R)-N-[(1R)-1-[2-fluoro-4-(methanesulfonamido)-5-methylphenyl]ethyl]-6-(trifluoromethyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide

(3R)-N-[(1R)-1-[2-fluoro-4-(methanesulfonamido)-5-methylphenyl]ethyl]-6-(trifluoromethyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide (PubChem CID 58118629) has the molecular formula C20H20F4N2O5S and a molecular weight of 476.45 g/mol. Its IUPAC name is (3R)-N-[(1R)-1-[2-fluoro-4-(methanesulfonamido)-5-methylphenyl]ethyl]-6-(trifluoromethyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide.

Molecular Properties

Compound Name(3R)-N-[(1R)-1-[2-fluoro-4-(methanesulfonamido)-5-methylphenyl]ethyl]-6-(trifluoromethyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide
PubChem CID58118629
Molecular FormulaC20H20F4N2O5S
Molecular Weight476.45 g/mol
Exact Mass476.10
IUPAC Name(3R)-N-[(1R)-1-[2-fluoro-4-(methanesulfonamido)-5-methylphenyl]ethyl]-6-(trifluoromethyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide
SMILESCc1cc([C@@H](C)NC(=O)[C@H]2COc3ccc(C(F)(F)F)cc3O2)c(F)cc1NS(C)(=O)=O
InChIInChI=1S/C20H20F4N2O5S/c1-10-6-13(14(21)8-15(10)26-32(3,28)29)11(2)25-19(27)18-9-30-16-5-4-12(20(22,23)24)7-17(16)31-18/h4-8,11,18,26H,9H2,1-3H3,(H,25,27)/t11-,18-/m1/s1
InChIKeyFVSQMHYLOCUZTN-ADLMAVQZSA-N
XLogP3.54
TPSA93.73 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.45
LogP ≤ 53.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (3R)-N-[(1R)-1-[2-fluoro-4-(methanesulfonamido)-5-methylphenyl]ethyl]-6-(trifluoromethyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (3R)-N-[(1R)-1-[2-fluoro-4-(methanesulfonamido)-5-methylphenyl]ethyl]-6-(trifluoromethyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide?
The IUPAC name of (3R)-N-[(1R)-1-[2-fluoro-4-(methanesulfonamido)-5-methylphenyl]ethyl]-6-(trifluoromethyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide (CID 58118629) is (3R)-N-[(1R)-1-[2-fluoro-4-(methanesulfonamido)-5-methylphenyl]ethyl]-6-(trifluoromethyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide.
What is the SMILES notation for (3R)-N-[(1R)-1-[2-fluoro-4-(methanesulfonamido)-5-methylphenyl]ethyl]-6-(trifluoromethyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide?
The canonical SMILES for (3R)-N-[(1R)-1-[2-fluoro-4-(methanesulfonamido)-5-methylphenyl]ethyl]-6-(trifluoromethyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide is Cc1cc([C@@H](C)NC(=O)[C@H]2COc3ccc(C(F)(F)F)cc3O2)c(F)cc1NS(C)(=O)=O.
What is the InChIKey of (3R)-N-[(1R)-1-[2-fluoro-4-(methanesulfonamido)-5-methylphenyl]ethyl]-6-(trifluoromethyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide?
The InChIKey is FVSQMHYLOCUZTN-ADLMAVQZSA-N. The full InChI is InChI=1S/C20H20F4N2O5S/c1-10-6-13(14(21)8-15(10)26-32(3,28)29)11(2)25-19(27)18-9-30-16-5-4-12(20(22,23)24)7-17(16)31-18/h4-8,11,18,26H,9H2,1-3H3,(H,25,27)/t11-,18-/m1/s1.
What are the key properties of (3R)-N-[(1R)-1-[2-fluoro-4-(methanesulfonamido)-5-methylphenyl]ethyl]-6-(trifluoromethyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide?
(3R)-N-[(1R)-1-[2-fluoro-4-(methanesulfonamido)-5-methylphenyl]ethyl]-6-(trifluoromethyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide has a molecular weight of 476.45 g/mol, XLogP of 3.54, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-N-[(1R)-1-[2-fluoro-4-(methanesulfonamido)-5-methylphenyl]ethyl]-6-(trifluoromethyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide is sourced from PubChem (CID 58118629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).