3-[(4-methyl-2-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)sulfonyl]propanoic acid

C15H21NO5S — CID 82355041

IUPAC3-[(4-methyl-2-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)sulfonyl]propanoic acid
SMILESCC(C)C1CN(C)c2cc(S(=O)(=O)CCC(=O)O)ccc2O1
InChIInChI=1S/C15H21NO5S/c1-10(2)14-9-16(3)12-8-11(4-5-13(12)21-14)22(19,20)7-6-15(17)18/h4-5,8,10,14H,6-7,9H2,1-3H3,(H,17,18)
InChIKeyOIQBTEYTRZKGGC-UHFFFAOYSA-N
MW327.40 g/mol
LogP1.79
Rot. Bonds5

About 3-[(4-methyl-2-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)sulfonyl]propanoic acid

3-[(4-methyl-2-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)sulfonyl]propanoic acid (PubChem CID 82355041) has the molecular formula C15H21NO5S and a molecular weight of 327.40 g/mol. Its IUPAC name is 3-[(4-methyl-2-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)sulfonyl]propanoic acid.

Molecular Properties

Compound Name3-[(4-methyl-2-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)sulfonyl]propanoic acid
PubChem CID82355041
Molecular FormulaC15H21NO5S
Molecular Weight327.40 g/mol
Exact Mass327.11
IUPAC Name3-[(4-methyl-2-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)sulfonyl]propanoic acid
SMILESCC(C)C1CN(C)c2cc(S(=O)(=O)CCC(=O)O)ccc2O1
InChIInChI=1S/C15H21NO5S/c1-10(2)14-9-16(3)12-8-11(4-5-13(12)21-14)22(19,20)7-6-15(17)18/h4-5,8,10,14H,6-7,9H2,1-3H3,(H,17,18)
InChIKeyOIQBTEYTRZKGGC-UHFFFAOYSA-N
XLogP1.79
TPSA83.91 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.40
LogP ≤ 51.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[(4-methyl-2-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)sulfonyl]propanoic acid?
The IUPAC name of 3-[(4-methyl-2-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)sulfonyl]propanoic acid (CID 82355041) is 3-[(4-methyl-2-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)sulfonyl]propanoic acid.
What is the SMILES notation for 3-[(4-methyl-2-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)sulfonyl]propanoic acid?
The canonical SMILES for 3-[(4-methyl-2-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)sulfonyl]propanoic acid is CC(C)C1CN(C)c2cc(S(=O)(=O)CCC(=O)O)ccc2O1.
What is the InChIKey of 3-[(4-methyl-2-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)sulfonyl]propanoic acid?
The InChIKey is OIQBTEYTRZKGGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21NO5S/c1-10(2)14-9-16(3)12-8-11(4-5-13(12)21-14)22(19,20)7-6-15(17)18/h4-5,8,10,14H,6-7,9H2,1-3H3,(H,17,18).
What are the key properties of 3-[(4-methyl-2-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)sulfonyl]propanoic acid?
3-[(4-methyl-2-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)sulfonyl]propanoic acid has a molecular weight of 327.40 g/mol, XLogP of 1.79, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-methyl-2-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)sulfonyl]propanoic acid is sourced from PubChem (CID 82355041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).