8-(2-methoxy-4-methylphenyl)sulfonyl-1,2,3,4-tetrahydropyrrolo[3,2-g][1,4]benzoxazepine

C19H20N2O4S — CID 25057591

IUPAC8-(2-methoxy-4-methylphenyl)sulfonyl-1,2,3,4-tetrahydropyrrolo[3,2-g][1,4]benzoxazepine
SMILESCOc1cc(C)ccc1S(=O)(=O)n1ccc2c3c(ccc21)OCCNC3
InChIInChI=1S/C19H20N2O4S/c1-13-3-6-19(18(11-13)24-2)26(22,23)21-9-7-14-15-12-20-8-10-25-17(15)5-4-16(14)21/h3-7,9,11,20H,8,10,12H2,1-2H3
InChIKeyMXNHGVXHJWWRMU-UHFFFAOYSA-N
MW372.45 g/mol
LogP2.68
Rot. Bonds3

About 8-(2-methoxy-4-methylphenyl)sulfonyl-1,2,3,4-tetrahydropyrrolo[3,2-g][1,4]benzoxazepine

8-(2-methoxy-4-methylphenyl)sulfonyl-1,2,3,4-tetrahydropyrrolo[3,2-g][1,4]benzoxazepine (PubChem CID 25057591) has the molecular formula C19H20N2O4S and a molecular weight of 372.45 g/mol. Its IUPAC name is 8-(2-methoxy-4-methylphenyl)sulfonyl-1,2,3,4-tetrahydropyrrolo[3,2-g][1,4]benzoxazepine.

Molecular Properties

Compound Name8-(2-methoxy-4-methylphenyl)sulfonyl-1,2,3,4-tetrahydropyrrolo[3,2-g][1,4]benzoxazepine
PubChem CID25057591
Molecular FormulaC19H20N2O4S
Molecular Weight372.45 g/mol
Exact Mass372.11
IUPAC Name8-(2-methoxy-4-methylphenyl)sulfonyl-1,2,3,4-tetrahydropyrrolo[3,2-g][1,4]benzoxazepine
SMILESCOc1cc(C)ccc1S(=O)(=O)n1ccc2c3c(ccc21)OCCNC3
InChIInChI=1S/C19H20N2O4S/c1-13-3-6-19(18(11-13)24-2)26(22,23)21-9-7-14-15-12-20-8-10-25-17(15)5-4-16(14)21/h3-7,9,11,20H,8,10,12H2,1-2H3
InChIKeyMXNHGVXHJWWRMU-UHFFFAOYSA-N
XLogP2.68
TPSA69.56 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.45
LogP ≤ 52.68
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-1,2,3,4-tetrahydropyrrolo[3,2-g][1,4]benzoxazepine?
The IUPAC name of 8-(2-methoxy-4-methylphenyl)sulfonyl-1,2,3,4-tetrahydropyrrolo[3,2-g][1,4]benzoxazepine (CID 25057591) is 8-(2-methoxy-4-methylphenyl)sulfonyl-1,2,3,4-tetrahydropyrrolo[3,2-g][1,4]benzoxazepine.
What is the SMILES notation for 8-(2-methoxy-4-methylphenyl)sulfonyl-1,2,3,4-tetrahydropyrrolo[3,2-g][1,4]benzoxazepine?
The canonical SMILES for 8-(2-methoxy-4-methylphenyl)sulfonyl-1,2,3,4-tetrahydropyrrolo[3,2-g][1,4]benzoxazepine is COc1cc(C)ccc1S(=O)(=O)n1ccc2c3c(ccc21)OCCNC3.
What is the InChIKey of 8-(2-methoxy-4-methylphenyl)sulfonyl-1,2,3,4-tetrahydropyrrolo[3,2-g][1,4]benzoxazepine?
The InChIKey is MXNHGVXHJWWRMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N2O4S/c1-13-3-6-19(18(11-13)24-2)26(22,23)21-9-7-14-15-12-20-8-10-25-17(15)5-4-16(14)21/h3-7,9,11,20H,8,10,12H2,1-2H3.
What are the key properties of 8-(2-methoxy-4-methylphenyl)sulfonyl-1,2,3,4-tetrahydropyrrolo[3,2-g][1,4]benzoxazepine?
8-(2-methoxy-4-methylphenyl)sulfonyl-1,2,3,4-tetrahydropyrrolo[3,2-g][1,4]benzoxazepine has a molecular weight of 372.45 g/mol, XLogP of 2.68, 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-1,2,3,4-tetrahydropyrrolo[3,2-g][1,4]benzoxazepine is sourced from PubChem (CID 25057591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).