2-[[5-chloro-1-[(4-methyl-2,3-dihydro-1,4-benzoxazin-7-yl)sulfonyl]indol-2-yl]methoxy]-2-methylpropanoic acid

C22H23ClN2O6S — CID 68675737

IUPAC2-[[5-chloro-1-[(4-methyl-2,3-dihydro-1,4-benzoxazin-7-yl)sulfonyl]indol-2-yl]methoxy]-2-methylpropanoic acid
SMILESCN1CCOc2cc(S(=O)(=O)n3c(COC(C)(C)C(=O)O)cc4cc(Cl)ccc43)ccc21
InChIInChI=1S/C22H23ClN2O6S/c1-22(2,21(26)27)31-13-16-11-14-10-15(23)4-6-18(14)25(16)32(28,29)17-5-7-19-20(12-17)30-9-8-24(19)3/h4-7,10-12H,8-9,13H2,1-3H3,(H,26,27)
InChIKeyXJXUTIUZZVRHDC-UHFFFAOYSA-N
MW478.95 g/mol
LogP3.74
Rot. Bonds6

About 2-[[5-chloro-1-[(4-methyl-2,3-dihydro-1,4-benzoxazin-7-yl)sulfonyl]indol-2-yl]methoxy]-2-methylpropanoic acid

2-[[5-chloro-1-[(4-methyl-2,3-dihydro-1,4-benzoxazin-7-yl)sulfonyl]indol-2-yl]methoxy]-2-methylpropanoic acid (PubChem CID 68675737) has the molecular formula C22H23ClN2O6S and a molecular weight of 478.95 g/mol. Its IUPAC name is 2-[[5-chloro-1-[(4-methyl-2,3-dihydro-1,4-benzoxazin-7-yl)sulfonyl]indol-2-yl]methoxy]-2-methylpropanoic acid.

Molecular Properties

Compound Name2-[[5-chloro-1-[(4-methyl-2,3-dihydro-1,4-benzoxazin-7-yl)sulfonyl]indol-2-yl]methoxy]-2-methylpropanoic acid
PubChem CID68675737
Molecular FormulaC22H23ClN2O6S
Molecular Weight478.95 g/mol
Exact Mass478.10
IUPAC Name2-[[5-chloro-1-[(4-methyl-2,3-dihydro-1,4-benzoxazin-7-yl)sulfonyl]indol-2-yl]methoxy]-2-methylpropanoic acid
SMILESCN1CCOc2cc(S(=O)(=O)n3c(COC(C)(C)C(=O)O)cc4cc(Cl)ccc43)ccc21
InChIInChI=1S/C22H23ClN2O6S/c1-22(2,21(26)27)31-13-16-11-14-10-15(23)4-6-18(14)25(16)32(28,29)17-5-7-19-20(12-17)30-9-8-24(19)3/h4-7,10-12H,8-9,13H2,1-3H3,(H,26,27)
InChIKeyXJXUTIUZZVRHDC-UHFFFAOYSA-N
XLogP3.74
TPSA98.07 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.95
LogP ≤ 53.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[[5-chloro-1-[(4-methyl-2,3-dihydro-1,4-benzoxazin-7-yl)sulfonyl]indol-2-yl]methoxy]-2-methylpropanoic acid?
The IUPAC name of 2-[[5-chloro-1-[(4-methyl-2,3-dihydro-1,4-benzoxazin-7-yl)sulfonyl]indol-2-yl]methoxy]-2-methylpropanoic acid (CID 68675737) is 2-[[5-chloro-1-[(4-methyl-2,3-dihydro-1,4-benzoxazin-7-yl)sulfonyl]indol-2-yl]methoxy]-2-methylpropanoic acid.
What is the SMILES notation for 2-[[5-chloro-1-[(4-methyl-2,3-dihydro-1,4-benzoxazin-7-yl)sulfonyl]indol-2-yl]methoxy]-2-methylpropanoic acid?
The canonical SMILES for 2-[[5-chloro-1-[(4-methyl-2,3-dihydro-1,4-benzoxazin-7-yl)sulfonyl]indol-2-yl]methoxy]-2-methylpropanoic acid is CN1CCOc2cc(S(=O)(=O)n3c(COC(C)(C)C(=O)O)cc4cc(Cl)ccc43)ccc21.
What is the InChIKey of 2-[[5-chloro-1-[(4-methyl-2,3-dihydro-1,4-benzoxazin-7-yl)sulfonyl]indol-2-yl]methoxy]-2-methylpropanoic acid?
The InChIKey is XJXUTIUZZVRHDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23ClN2O6S/c1-22(2,21(26)27)31-13-16-11-14-10-15(23)4-6-18(14)25(16)32(28,29)17-5-7-19-20(12-17)30-9-8-24(19)3/h4-7,10-12H,8-9,13H2,1-3H3,(H,26,27).
What are the key properties of 2-[[5-chloro-1-[(4-methyl-2,3-dihydro-1,4-benzoxazin-7-yl)sulfonyl]indol-2-yl]methoxy]-2-methylpropanoic acid?
2-[[5-chloro-1-[(4-methyl-2,3-dihydro-1,4-benzoxazin-7-yl)sulfonyl]indol-2-yl]methoxy]-2-methylpropanoic acid has a molecular weight of 478.95 g/mol, XLogP of 3.74, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-chloro-1-[(4-methyl-2,3-dihydro-1,4-benzoxazin-7-yl)sulfonyl]indol-2-yl]methoxy]-2-methylpropanoic acid is sourced from PubChem (CID 68675737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).