(2R)-N-[2-(dimethylamino)-5-(trifluoromethyl)phenyl]-2,3-dihydro-1,4-benzoxathiine-2-carboxamide

C18H17F3N2O2S — CID 96997978

IUPAC(2R)-N-[2-(dimethylamino)-5-(trifluoromethyl)phenyl]-2,3-dihydro-1,4-benzoxathiine-2-carboxamide
SMILESCN(C)c1ccc(C(F)(F)F)cc1NC(=O)[C@@H]1CSc2ccccc2O1
InChIInChI=1S/C18H17F3N2O2S/c1-23(2)13-8-7-11(18(19,20)21)9-12(13)22-17(24)15-10-26-16-6-4-3-5-14(16)25-15/h3-9,15H,10H2,1-2H3,(H,22,24)/t15-/m0/s1
InChIKeyQJPBMBJPJVQYBP-HNNXBMFYSA-N
MW382.41 g/mol
LogP4.26
Rot. Bonds3

About (2R)-N-[2-(dimethylamino)-5-(trifluoromethyl)phenyl]-2,3-dihydro-1,4-benzoxathiine-2-carboxamide

(2R)-N-[2-(dimethylamino)-5-(trifluoromethyl)phenyl]-2,3-dihydro-1,4-benzoxathiine-2-carboxamide (PubChem CID 96997978) has the molecular formula C18H17F3N2O2S and a molecular weight of 382.41 g/mol. Its IUPAC name is (2R)-N-[2-(dimethylamino)-5-(trifluoromethyl)phenyl]-2,3-dihydro-1,4-benzoxathiine-2-carboxamide.

Molecular Properties

Compound Name(2R)-N-[2-(dimethylamino)-5-(trifluoromethyl)phenyl]-2,3-dihydro-1,4-benzoxathiine-2-carboxamide
PubChem CID96997978
Molecular FormulaC18H17F3N2O2S
Molecular Weight382.41 g/mol
Exact Mass382.10
IUPAC Name(2R)-N-[2-(dimethylamino)-5-(trifluoromethyl)phenyl]-2,3-dihydro-1,4-benzoxathiine-2-carboxamide
SMILESCN(C)c1ccc(C(F)(F)F)cc1NC(=O)[C@@H]1CSc2ccccc2O1
InChIInChI=1S/C18H17F3N2O2S/c1-23(2)13-8-7-11(18(19,20)21)9-12(13)22-17(24)15-10-26-16-6-4-3-5-14(16)25-15/h3-9,15H,10H2,1-2H3,(H,22,24)/t15-/m0/s1
InChIKeyQJPBMBJPJVQYBP-HNNXBMFYSA-N
XLogP4.26
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.41
LogP ≤ 54.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[2-(dimethylamino)-5-(trifluoromethyl)phenyl]-2-hydroxycyclopentane-1-carboxamide
CID 110015166
1-tert-butyl-3-[2-(dimethylamino)-5-(trifluoromethyl)phenyl]urea
CID 78786564
2-[[(2S)-2,3-dihydro-1,4-benzoxathiine-2-carbonyl]amino]-2-methylpropanoic acid
CID 125151997
N-[2-(dimethylamino)-5-(trifluoromethyl)phenyl]-1-(2,2-dimethylpropanoyl)piperidine-4-carboxamide
CID 55522102
N-[2-(dimethylamino)-5-(trifluoromethyl)phenyl]-1,3-benzodioxole-5-carboxamide
CID 51152139
N-[2-(dimethylamino)-5-(trifluoromethyl)phenyl]-2,6-difluorobenzamide
CID 78778889
tert-butyl N-[2-(2,3-dihydro-1-benzofuran-2-carbonylamino)-4-(trifluoromethyl)phenyl]carbamate
CID 60557557
1-cyclopropyl-3-[2-(dimethylamino)-5-(trifluoromethyl)phenyl]-1-(2-hydroxyethyl)urea
CID 110890918
N-[2-(dimethylamino)-5-(trifluoromethyl)phenyl]-3-(1,4-dioxo-3H-phthalazin-2-yl)propanamide
CID 55380801
(3S)-N-[2-pyrrolidin-1-yl-5-(trifluoromethyl)phenyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 7996245
N-[2-(dimethylamino)-5-(trifluoromethyl)phenyl]-3-methyl-1-benzofuran-2-carboxamide
CID 8911906
N-[2-(dimethylamino)-5-(trifluoromethyl)phenyl]-2-oxochromene-3-carboxamide
CID 31524427

Frequently Asked Questions

What is the IUPAC name of (2R)-N-[2-(dimethylamino)-5-(trifluoromethyl)phenyl]-2,3-dihydro-1,4-benzoxathiine-2-carboxamide?
The IUPAC name of (2R)-N-[2-(dimethylamino)-5-(trifluoromethyl)phenyl]-2,3-dihydro-1,4-benzoxathiine-2-carboxamide (CID 96997978) is (2R)-N-[2-(dimethylamino)-5-(trifluoromethyl)phenyl]-2,3-dihydro-1,4-benzoxathiine-2-carboxamide.
What is the SMILES notation for (2R)-N-[2-(dimethylamino)-5-(trifluoromethyl)phenyl]-2,3-dihydro-1,4-benzoxathiine-2-carboxamide?
The canonical SMILES for (2R)-N-[2-(dimethylamino)-5-(trifluoromethyl)phenyl]-2,3-dihydro-1,4-benzoxathiine-2-carboxamide is CN(C)c1ccc(C(F)(F)F)cc1NC(=O)[C@@H]1CSc2ccccc2O1.
What is the InChIKey of (2R)-N-[2-(dimethylamino)-5-(trifluoromethyl)phenyl]-2,3-dihydro-1,4-benzoxathiine-2-carboxamide?
The InChIKey is QJPBMBJPJVQYBP-HNNXBMFYSA-N. The full InChI is InChI=1S/C18H17F3N2O2S/c1-23(2)13-8-7-11(18(19,20)21)9-12(13)22-17(24)15-10-26-16-6-4-3-5-14(16)25-15/h3-9,15H,10H2,1-2H3,(H,22,24)/t15-/m0/s1.
What are the key properties of (2R)-N-[2-(dimethylamino)-5-(trifluoromethyl)phenyl]-2,3-dihydro-1,4-benzoxathiine-2-carboxamide?
(2R)-N-[2-(dimethylamino)-5-(trifluoromethyl)phenyl]-2,3-dihydro-1,4-benzoxathiine-2-carboxamide has a molecular weight of 382.41 g/mol, XLogP of 4.26, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-N-[2-(dimethylamino)-5-(trifluoromethyl)phenyl]-2,3-dihydro-1,4-benzoxathiine-2-carboxamide is sourced from PubChem (CID 96997978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).