6-ethylsulfonyl-4-(4-methoxyphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxylic acid

C18H19NO8S2 — CID 3730764

IUPAC6-ethylsulfonyl-4-(4-methoxyphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxylic acid
SMILESCCS(=O)(=O)c1ccc2c(c1)N(S(=O)(=O)c1ccc(OC)cc1)CC(C(=O)O)O2
InChIInChI=1S/C18H19NO8S2/c1-3-28(22,23)14-8-9-16-15(10-14)19(11-17(27-16)18(20)21)29(24,25)13-6-4-12(26-2)5-7-13/h4-10,17H,3,11H2,1-2H3,(H,20,21)
InChIKeyLHQNYVAYHIMIJV-UHFFFAOYSA-N
MW441.48 g/mol
LogP1.53
Rot. Bonds6

About 6-ethylsulfonyl-4-(4-methoxyphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxylic acid

6-ethylsulfonyl-4-(4-methoxyphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxylic acid (PubChem CID 3730764) has the molecular formula C18H19NO8S2 and a molecular weight of 441.48 g/mol. Its IUPAC name is 6-ethylsulfonyl-4-(4-methoxyphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxylic acid.

Molecular Properties

Compound Name6-ethylsulfonyl-4-(4-methoxyphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxylic acid
PubChem CID3730764
Molecular FormulaC18H19NO8S2
Molecular Weight441.48 g/mol
Exact Mass441.06
IUPAC Name6-ethylsulfonyl-4-(4-methoxyphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxylic acid
SMILESCCS(=O)(=O)c1ccc2c(c1)N(S(=O)(=O)c1ccc(OC)cc1)CC(C(=O)O)O2
InChIInChI=1S/C18H19NO8S2/c1-3-28(22,23)14-8-9-16-15(10-14)19(11-17(27-16)18(20)21)29(24,25)13-6-4-12(26-2)5-7-13/h4-10,17H,3,11H2,1-2H3,(H,20,21)
InChIKeyLHQNYVAYHIMIJV-UHFFFAOYSA-N
XLogP1.53
TPSA127.28 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.48
LogP ≤ 51.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

ethyl 6-chloro-4-(4-methoxyphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxylate
CID 3773237
ethyl (2R)-4-(4-chlorophenyl)sulfonyl-6-ethylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxylate
CID 1482151
(2R)-6-chloro-4-(4-methylphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxylic acid
CID 100801155
(2S)-6-chloro-4-(4-methylphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxylic acid
CID 100801154
4-(4-ethylphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxylic acid
CID 155944113
(2R)-4-(4-methoxyphenyl)sulfonyl-6-methyl-N-[(2S)-3-methylbutan-2-yl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 125075081
(2S)-4-(4-methoxyphenyl)sulfonyl-N-methyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 26008329
ethyl 6-ethylsulfonyl-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxylate
CID 3535885
6-chloro-4-(4-methoxyphenyl)sulfonyl-N-(3-methylbutan-2-yl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 133250051
(2R)-6-chloro-4-(4-methoxyphenyl)sulfonyl-N-[(2S)-2-phenylpropyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 125064737
(2S)-6-chloro-4-(4-methoxyphenyl)sulfonyl-N-(2-methyl-1-phenylpropan-2-yl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 100646370
(2R)-6-tert-butyl-4-(4-methoxyphenyl)sulfonyl-N-[(2R)-3-methylbutan-2-yl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 125074079

Frequently Asked Questions

What is the IUPAC name of 6-ethylsulfonyl-4-(4-methoxyphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxylic acid?
The IUPAC name of 6-ethylsulfonyl-4-(4-methoxyphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxylic acid (CID 3730764) is 6-ethylsulfonyl-4-(4-methoxyphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxylic acid.
What is the SMILES notation for 6-ethylsulfonyl-4-(4-methoxyphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxylic acid?
The canonical SMILES for 6-ethylsulfonyl-4-(4-methoxyphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxylic acid is CCS(=O)(=O)c1ccc2c(c1)N(S(=O)(=O)c1ccc(OC)cc1)CC(C(=O)O)O2.
What is the InChIKey of 6-ethylsulfonyl-4-(4-methoxyphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxylic acid?
The InChIKey is LHQNYVAYHIMIJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19NO8S2/c1-3-28(22,23)14-8-9-16-15(10-14)19(11-17(27-16)18(20)21)29(24,25)13-6-4-12(26-2)5-7-13/h4-10,17H,3,11H2,1-2H3,(H,20,21).
What are the key properties of 6-ethylsulfonyl-4-(4-methoxyphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxylic acid?
6-ethylsulfonyl-4-(4-methoxyphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxylic acid has a molecular weight of 441.48 g/mol, XLogP of 1.53, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-ethylsulfonyl-4-(4-methoxyphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxylic acid is sourced from PubChem (CID 3730764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).