ethyl 5-bromo-8-[(4-chlorophenyl)sulfonylmethyl]-2,7-dimethyl-1,3-dihydropyrrolo[3,2-f][1,3]benzoxazine-9-carboxylate

C22H22BrClN2O5S — CID 58326960

IUPACethyl 5-bromo-8-[(4-chlorophenyl)sulfonylmethyl]-2,7-dimethyl-1,3-dihydropyrrolo[3,2-f][1,3]benzoxazine-9-carboxylate
SMILESCCOC(=O)c1c(CS(=O)(=O)c2ccc(Cl)cc2)n(C)c2cc(Br)c3c(c12)CN(C)CO3
InChIInChI=1S/C22H22BrClN2O5S/c1-4-30-22(27)20-18(11-32(28,29)14-7-5-13(24)6-8-14)26(3)17-9-16(23)21-15(19(17)20)10-25(2)12-31-21/h5-9H,4,10-12H2,1-3H3
InChIKeyIKWCJHJNHFGAFW-UHFFFAOYSA-N
MW541.85 g/mol
LogP4.53
Rot. Bonds5

About ethyl 5-bromo-8-[(4-chlorophenyl)sulfonylmethyl]-2,7-dimethyl-1,3-dihydropyrrolo[3,2-f][1,3]benzoxazine-9-carboxylate

ethyl 5-bromo-8-[(4-chlorophenyl)sulfonylmethyl]-2,7-dimethyl-1,3-dihydropyrrolo[3,2-f][1,3]benzoxazine-9-carboxylate (PubChem CID 58326960) has the molecular formula C22H22BrClN2O5S and a molecular weight of 541.85 g/mol. Its IUPAC name is ethyl 5-bromo-8-[(4-chlorophenyl)sulfonylmethyl]-2,7-dimethyl-1,3-dihydropyrrolo[3,2-f][1,3]benzoxazine-9-carboxylate.

Molecular Properties

Compound Nameethyl 5-bromo-8-[(4-chlorophenyl)sulfonylmethyl]-2,7-dimethyl-1,3-dihydropyrrolo[3,2-f][1,3]benzoxazine-9-carboxylate
PubChem CID58326960
Molecular FormulaC22H22BrClN2O5S
Molecular Weight541.85 g/mol
Exact Mass540.01
IUPAC Nameethyl 5-bromo-8-[(4-chlorophenyl)sulfonylmethyl]-2,7-dimethyl-1,3-dihydropyrrolo[3,2-f][1,3]benzoxazine-9-carboxylate
SMILESCCOC(=O)c1c(CS(=O)(=O)c2ccc(Cl)cc2)n(C)c2cc(Br)c3c(c12)CN(C)CO3
InChIInChI=1S/C22H22BrClN2O5S/c1-4-30-22(27)20-18(11-32(28,29)14-7-5-13(24)6-8-14)26(3)17-9-16(23)21-15(19(17)20)10-25(2)12-31-21/h5-9H,4,10-12H2,1-3H3
InChIKeyIKWCJHJNHFGAFW-UHFFFAOYSA-N
XLogP4.53
TPSA77.84 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500541.85
LogP ≤ 54.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of ethyl 5-bromo-8-[(4-chlorophenyl)sulfonylmethyl]-2,7-dimethyl-1,3-dihydropyrrolo[3,2-f][1,3]benzoxazine-9-carboxylate?
The IUPAC name of ethyl 5-bromo-8-[(4-chlorophenyl)sulfonylmethyl]-2,7-dimethyl-1,3-dihydropyrrolo[3,2-f][1,3]benzoxazine-9-carboxylate (CID 58326960) is ethyl 5-bromo-8-[(4-chlorophenyl)sulfonylmethyl]-2,7-dimethyl-1,3-dihydropyrrolo[3,2-f][1,3]benzoxazine-9-carboxylate.
What is the SMILES notation for ethyl 5-bromo-8-[(4-chlorophenyl)sulfonylmethyl]-2,7-dimethyl-1,3-dihydropyrrolo[3,2-f][1,3]benzoxazine-9-carboxylate?
The canonical SMILES for ethyl 5-bromo-8-[(4-chlorophenyl)sulfonylmethyl]-2,7-dimethyl-1,3-dihydropyrrolo[3,2-f][1,3]benzoxazine-9-carboxylate is CCOC(=O)c1c(CS(=O)(=O)c2ccc(Cl)cc2)n(C)c2cc(Br)c3c(c12)CN(C)CO3.
What is the InChIKey of ethyl 5-bromo-8-[(4-chlorophenyl)sulfonylmethyl]-2,7-dimethyl-1,3-dihydropyrrolo[3,2-f][1,3]benzoxazine-9-carboxylate?
The InChIKey is IKWCJHJNHFGAFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22BrClN2O5S/c1-4-30-22(27)20-18(11-32(28,29)14-7-5-13(24)6-8-14)26(3)17-9-16(23)21-15(19(17)20)10-25(2)12-31-21/h5-9H,4,10-12H2,1-3H3.
What are the key properties of ethyl 5-bromo-8-[(4-chlorophenyl)sulfonylmethyl]-2,7-dimethyl-1,3-dihydropyrrolo[3,2-f][1,3]benzoxazine-9-carboxylate?
ethyl 5-bromo-8-[(4-chlorophenyl)sulfonylmethyl]-2,7-dimethyl-1,3-dihydropyrrolo[3,2-f][1,3]benzoxazine-9-carboxylate has a molecular weight of 541.85 g/mol, XLogP of 4.53, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-bromo-8-[(4-chlorophenyl)sulfonylmethyl]-2,7-dimethyl-1,3-dihydropyrrolo[3,2-f][1,3]benzoxazine-9-carboxylate is sourced from PubChem (CID 58326960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).