(2R)-6-chloro-4-methylsulfonyl-N-[4-(trifluoromethoxy)phenyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide

C17H14ClF3N2O5S — CID 125074198

IUPAC(2R)-6-chloro-4-methylsulfonyl-N-[4-(trifluoromethoxy)phenyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide
SMILESCS(=O)(=O)N1C[C@H](C(=O)Nc2ccc(OC(F)(F)F)cc2)Oc2ccc(Cl)cc21
InChIInChI=1S/C17H14ClF3N2O5S/c1-29(25,26)23-9-15(27-14-7-2-10(18)8-13(14)23)16(24)22-11-3-5-12(6-4-11)28-17(19,20)21/h2-8,15H,9H2,1H3,(H,22,24)/t15-/m1/s1
InChIKeyQZTSBBASYAELIA-OAHLLOKOSA-N
MW450.82 g/mol
LogP3.40
Rot. Bonds4

About (2R)-6-chloro-4-methylsulfonyl-N-[4-(trifluoromethoxy)phenyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide

(2R)-6-chloro-4-methylsulfonyl-N-[4-(trifluoromethoxy)phenyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide (PubChem CID 125074198) has the molecular formula C17H14ClF3N2O5S and a molecular weight of 450.82 g/mol. Its IUPAC name is (2R)-6-chloro-4-methylsulfonyl-N-[4-(trifluoromethoxy)phenyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide.

Molecular Properties

Compound Name(2R)-6-chloro-4-methylsulfonyl-N-[4-(trifluoromethoxy)phenyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide
PubChem CID125074198
Molecular FormulaC17H14ClF3N2O5S
Molecular Weight450.82 g/mol
Exact Mass450.03
IUPAC Name(2R)-6-chloro-4-methylsulfonyl-N-[4-(trifluoromethoxy)phenyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide
SMILESCS(=O)(=O)N1C[C@H](C(=O)Nc2ccc(OC(F)(F)F)cc2)Oc2ccc(Cl)cc21
InChIInChI=1S/C17H14ClF3N2O5S/c1-29(25,26)23-9-15(27-14-7-2-10(18)8-13(14)23)16(24)22-11-3-5-12(6-4-11)28-17(19,20)21/h2-8,15H,9H2,1H3,(H,22,24)/t15-/m1/s1
InChIKeyQZTSBBASYAELIA-OAHLLOKOSA-N
XLogP3.40
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.82
LogP ≤ 53.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(2S)-6-chloro-N-(4-fluorophenyl)-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 93491401
6-chloro-N-(4-ethoxyphenyl)-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 43919791
(2S)-6-chloro-N-(4-ethylphenyl)-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 92672870
(2S)-6-chloro-N-(4-iodophenyl)-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 93490863
6-chloro-N-(3,4-difluorophenyl)-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 43925030
(2S)-6-chloro-N-(3,5-dichlorophenyl)-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 93490909
(2R)-6-chloro-4-methylsulfonyl-N-naphthalen-2-yl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 28568245
6-chloro-N-(3,4-dichlorophenyl)-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 43925077
(2R)-6-chloro-N-[4-[(4-ethoxyphenyl)sulfamoyl]phenyl]-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 99644716
(2R)-7-chloro-N-(4-methoxyphenyl)-5-methylsulfonyl-3,4-dihydro-2H-1,5-benzoxazepine-2-carboxamide
CID 93490667
(2R)-6-chloro-N-(3-methylphenyl)-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 93490328
(2R)-4-(benzenesulfonyl)-6-methyl-N-[4-(trifluoromethoxy)phenyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 125074259

Frequently Asked Questions

What is the IUPAC name of (2R)-6-chloro-4-methylsulfonyl-N-[4-(trifluoromethoxy)phenyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide?
The IUPAC name of (2R)-6-chloro-4-methylsulfonyl-N-[4-(trifluoromethoxy)phenyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide (CID 125074198) is (2R)-6-chloro-4-methylsulfonyl-N-[4-(trifluoromethoxy)phenyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide.
What is the SMILES notation for (2R)-6-chloro-4-methylsulfonyl-N-[4-(trifluoromethoxy)phenyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide?
The canonical SMILES for (2R)-6-chloro-4-methylsulfonyl-N-[4-(trifluoromethoxy)phenyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide is CS(=O)(=O)N1C[C@H](C(=O)Nc2ccc(OC(F)(F)F)cc2)Oc2ccc(Cl)cc21.
What is the InChIKey of (2R)-6-chloro-4-methylsulfonyl-N-[4-(trifluoromethoxy)phenyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide?
The InChIKey is QZTSBBASYAELIA-OAHLLOKOSA-N. The full InChI is InChI=1S/C17H14ClF3N2O5S/c1-29(25,26)23-9-15(27-14-7-2-10(18)8-13(14)23)16(24)22-11-3-5-12(6-4-11)28-17(19,20)21/h2-8,15H,9H2,1H3,(H,22,24)/t15-/m1/s1.
What are the key properties of (2R)-6-chloro-4-methylsulfonyl-N-[4-(trifluoromethoxy)phenyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide?
(2R)-6-chloro-4-methylsulfonyl-N-[4-(trifluoromethoxy)phenyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide has a molecular weight of 450.82 g/mol, XLogP of 3.40, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-6-chloro-4-methylsulfonyl-N-[4-(trifluoromethoxy)phenyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide is sourced from PubChem (CID 125074198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).