methyl (2S)-4-[4-chloro-2-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxylate

C17H13ClF3NO5S — CID 51557359

IUPACmethyl (2S)-4-[4-chloro-2-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxylate
SMILESCOC(=O)[C@@H]1CN(S(=O)(=O)c2ccc(Cl)cc2C(F)(F)F)c2ccccc2O1
InChIInChI=1S/C17H13ClF3NO5S/c1-26-16(23)14-9-22(12-4-2-3-5-13(12)27-14)28(24,25)15-7-6-10(18)8-11(15)17(19,20)21/h2-8,14H,9H2,1H3/t14-/m0/s1
InChIKeyYBWAEHVUYBYPKS-AWEZNQCLSA-N
MW435.81 g/mol
LogP3.49
Rot. Bonds3

About methyl (2S)-4-[4-chloro-2-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxylate

methyl (2S)-4-[4-chloro-2-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxylate (PubChem CID 51557359) has the molecular formula C17H13ClF3NO5S and a molecular weight of 435.81 g/mol. Its IUPAC name is methyl (2S)-4-[4-chloro-2-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxylate.

Molecular Properties

Compound Namemethyl (2S)-4-[4-chloro-2-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxylate
PubChem CID51557359
Molecular FormulaC17H13ClF3NO5S
Molecular Weight435.81 g/mol
Exact Mass435.02
IUPAC Namemethyl (2S)-4-[4-chloro-2-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxylate
SMILESCOC(=O)[C@@H]1CN(S(=O)(=O)c2ccc(Cl)cc2C(F)(F)F)c2ccccc2O1
InChIInChI=1S/C17H13ClF3NO5S/c1-26-16(23)14-9-22(12-4-2-3-5-13(12)27-14)28(24,25)15-7-6-10(18)8-11(15)17(19,20)21/h2-8,14H,9H2,1H3/t14-/m0/s1
InChIKeyYBWAEHVUYBYPKS-AWEZNQCLSA-N
XLogP3.49
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.81
LogP ≤ 53.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

Ethyl 4-tosyl-3,4-dihydro-2H-benzo[b][1,4]oxazine-2-carboxylate
CID 4714723
3,4-Dihydro-4-[(4-methylphenyl)sulfonyl]-2H-1,4-benzoxazine-2-carboxylic acid
CID 5296502
6-chloro-4-[(4-methoxyphenyl)sulfonyl]-3,4-dihydro-2H-1,4-benzoxazine-2-carboxylic acid
CID 3364476
ethyl 6-chloro-4-[(4-methoxyphenyl)sulfonyl]-3,4-dihydro-2H-1,4-benzoxazine-2-carboxylate
CID 3773237
4-{[4-(tert-butyl)phenyl]sulfonyl}-6-chloro-3,4-dihydro-2H-1,4-benzoxazine-2-carboxylic acid
CID 3816996
6-chloro-4-{[3-(trifluoromethyl)phenyl]sulfonyl}-3,4-dihydro-2H-1,4-benzoxazine-2-carboxylic acid
CID 3792685
4-[4-Chloro-3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 17533769
2-[[4-[2-(Trifluoromethyl)phenyl]sulfonyl-2,3-dihydro-1,4-benzoxazin-3-yl]methoxy]acetic acid
CID 57904145
Tert-butyl 2-[[4-[2-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydro-1,4-benzoxazin-3-yl]methoxy]acetate
CID 57904221
[4-[2-(Trifluoromethyl)phenyl]sulfonyl-2,3-dihydro-1,4-benzoxazin-3-yl]methyl acetate
CID 68644333
Methyl 3-[6-[2-(3-chlorophenyl)ethenyl]-4-[3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydro-1,4-benzoxazin-2-yl]propanoate
CID 123386674
methyl 3-[(2S)-6-[(E)-2-(3-chlorophenyl)ethenyl]-4-[3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydro-1,4-benzoxazin-2-yl]propanoate
CID 129293182

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-4-[4-chloro-2-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxylate?
The IUPAC name of methyl (2S)-4-[4-chloro-2-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxylate (CID 51557359) is methyl (2S)-4-[4-chloro-2-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxylate.
What is the SMILES notation for methyl (2S)-4-[4-chloro-2-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxylate?
The canonical SMILES for methyl (2S)-4-[4-chloro-2-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxylate is COC(=O)[C@@H]1CN(S(=O)(=O)c2ccc(Cl)cc2C(F)(F)F)c2ccccc2O1.
What is the InChIKey of methyl (2S)-4-[4-chloro-2-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxylate?
The InChIKey is YBWAEHVUYBYPKS-AWEZNQCLSA-N. The full InChI is InChI=1S/C17H13ClF3NO5S/c1-26-16(23)14-9-22(12-4-2-3-5-13(12)27-14)28(24,25)15-7-6-10(18)8-11(15)17(19,20)21/h2-8,14H,9H2,1H3/t14-/m0/s1.
What are the key properties of methyl (2S)-4-[4-chloro-2-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxylate?
methyl (2S)-4-[4-chloro-2-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxylate has a molecular weight of 435.81 g/mol, XLogP of 3.49, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-4-[4-chloro-2-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxylate is sourced from PubChem (CID 51557359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).