8-(2-methoxy-4-methylphenyl)sulfonyl-1-methyl-3,4-dihydro-1H-pyrrolo[3,2-g][1,4]benzoxazepine-2-carboxylic acid

C21H22N2O6S — CID 69094714

IUPAC8-(2-methoxy-4-methylphenyl)sulfonyl-1-methyl-3,4-dihydro-1H-pyrrolo[3,2-g][1,4]benzoxazepine-2-carboxylic acid
SMILESCOc1cc(C)ccc1S(=O)(=O)n1ccc2c3c(ccc21)OCCN(C(=O)O)C3C
InChIInChI=1S/C21H22N2O6S/c1-13-4-7-19(18(12-13)28-3)30(26,27)23-9-8-15-16(23)5-6-17-20(15)14(2)22(21(24)25)10-11-29-17/h4-9,12,14H,10-11H2,1-3H3,(H,24,25)
InChIKeyAVONVNMFZBXOAV-UHFFFAOYSA-N
MW430.48 g/mol
LogP3.63
Rot. Bonds3

About 8-(2-methoxy-4-methylphenyl)sulfonyl-1-methyl-3,4-dihydro-1H-pyrrolo[3,2-g][1,4]benzoxazepine-2-carboxylic acid

8-(2-methoxy-4-methylphenyl)sulfonyl-1-methyl-3,4-dihydro-1H-pyrrolo[3,2-g][1,4]benzoxazepine-2-carboxylic acid (PubChem CID 69094714) has the molecular formula C21H22N2O6S and a molecular weight of 430.48 g/mol. Its IUPAC name is 8-(2-methoxy-4-methylphenyl)sulfonyl-1-methyl-3,4-dihydro-1H-pyrrolo[3,2-g][1,4]benzoxazepine-2-carboxylic acid.

Molecular Properties

Compound Name8-(2-methoxy-4-methylphenyl)sulfonyl-1-methyl-3,4-dihydro-1H-pyrrolo[3,2-g][1,4]benzoxazepine-2-carboxylic acid
PubChem CID69094714
Molecular FormulaC21H22N2O6S
Molecular Weight430.48 g/mol
Exact Mass430.12
IUPAC Name8-(2-methoxy-4-methylphenyl)sulfonyl-1-methyl-3,4-dihydro-1H-pyrrolo[3,2-g][1,4]benzoxazepine-2-carboxylic acid
SMILESCOc1cc(C)ccc1S(=O)(=O)n1ccc2c3c(ccc21)OCCN(C(=O)O)C3C
InChIInChI=1S/C21H22N2O6S/c1-13-4-7-19(18(12-13)28-3)30(26,27)23-9-8-15-16(23)5-6-17-20(15)14(2)22(21(24)25)10-11-29-17/h4-9,12,14H,10-11H2,1-3H3,(H,24,25)
InChIKeyAVONVNMFZBXOAV-UHFFFAOYSA-N
XLogP3.63
TPSA98.07 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.48
LogP ≤ 53.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 8-(2-methoxy-4-methylphenyl)sulfonyl-1-methyl-3,4-dihydro-1H-pyrrolo[3,2-g][1,4]benzoxazepine-2-carboxylic acid?
The IUPAC name of 8-(2-methoxy-4-methylphenyl)sulfonyl-1-methyl-3,4-dihydro-1H-pyrrolo[3,2-g][1,4]benzoxazepine-2-carboxylic acid (CID 69094714) is 8-(2-methoxy-4-methylphenyl)sulfonyl-1-methyl-3,4-dihydro-1H-pyrrolo[3,2-g][1,4]benzoxazepine-2-carboxylic acid.
What is the SMILES notation for 8-(2-methoxy-4-methylphenyl)sulfonyl-1-methyl-3,4-dihydro-1H-pyrrolo[3,2-g][1,4]benzoxazepine-2-carboxylic acid?
The canonical SMILES for 8-(2-methoxy-4-methylphenyl)sulfonyl-1-methyl-3,4-dihydro-1H-pyrrolo[3,2-g][1,4]benzoxazepine-2-carboxylic acid is COc1cc(C)ccc1S(=O)(=O)n1ccc2c3c(ccc21)OCCN(C(=O)O)C3C.
What is the InChIKey of 8-(2-methoxy-4-methylphenyl)sulfonyl-1-methyl-3,4-dihydro-1H-pyrrolo[3,2-g][1,4]benzoxazepine-2-carboxylic acid?
The InChIKey is AVONVNMFZBXOAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N2O6S/c1-13-4-7-19(18(12-13)28-3)30(26,27)23-9-8-15-16(23)5-6-17-20(15)14(2)22(21(24)25)10-11-29-17/h4-9,12,14H,10-11H2,1-3H3,(H,24,25).
What are the key properties of 8-(2-methoxy-4-methylphenyl)sulfonyl-1-methyl-3,4-dihydro-1H-pyrrolo[3,2-g][1,4]benzoxazepine-2-carboxylic acid?
8-(2-methoxy-4-methylphenyl)sulfonyl-1-methyl-3,4-dihydro-1H-pyrrolo[3,2-g][1,4]benzoxazepine-2-carboxylic acid has a molecular weight of 430.48 g/mol, XLogP of 3.63, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(2-methoxy-4-methylphenyl)sulfonyl-1-methyl-3,4-dihydro-1H-pyrrolo[3,2-g][1,4]benzoxazepine-2-carboxylic acid is sourced from PubChem (CID 69094714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).