1-[(2R)-2-[10-bromo-5-(4-methylphenyl)sulfonyl-1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl]pyrrolidin-1-yl]ethanone

C21H20BrN5O3S — CID 67361729

IUPAC1-[(2R)-2-[10-bromo-5-(4-methylphenyl)sulfonyl-1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl]pyrrolidin-1-yl]ethanone
SMILESCC(=O)N1CCC[C@@H]1c1nc(Br)c2cnc3c(ccn3S(=O)(=O)c3ccc(C)cc3)n12
InChIInChI=1S/C21H20BrN5O3S/c1-13-5-7-15(8-6-13)31(29,30)26-11-9-17-20(26)23-12-18-19(22)24-21(27(17)18)16-4-3-10-25(16)14(2)28/h5-9,11-12,16H,3-4,10H2,1-2H3/t16-/m1/s1
InChIKeyFAABFMXNCUAWOZ-MRXNPFEDSA-N
MW502.39 g/mol
LogP3.68
Rot. Bonds3

About 1-[(2R)-2-[10-bromo-5-(4-methylphenyl)sulfonyl-1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl]pyrrolidin-1-yl]ethanone

1-[(2R)-2-[10-bromo-5-(4-methylphenyl)sulfonyl-1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl]pyrrolidin-1-yl]ethanone (PubChem CID 67361729) has the molecular formula C21H20BrN5O3S and a molecular weight of 502.39 g/mol. Its IUPAC name is 1-[(2R)-2-[10-bromo-5-(4-methylphenyl)sulfonyl-1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl]pyrrolidin-1-yl]ethanone.

Molecular Properties

Compound Name1-[(2R)-2-[10-bromo-5-(4-methylphenyl)sulfonyl-1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl]pyrrolidin-1-yl]ethanone
PubChem CID67361729
Molecular FormulaC21H20BrN5O3S
Molecular Weight502.39 g/mol
Exact Mass501.05
IUPAC Name1-[(2R)-2-[10-bromo-5-(4-methylphenyl)sulfonyl-1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl]pyrrolidin-1-yl]ethanone
SMILESCC(=O)N1CCC[C@@H]1c1nc(Br)c2cnc3c(ccn3S(=O)(=O)c3ccc(C)cc3)n12
InChIInChI=1S/C21H20BrN5O3S/c1-13-5-7-15(8-6-13)31(29,30)26-11-9-17-20(26)23-12-18-19(22)24-21(27(17)18)16-4-3-10-25(16)14(2)28/h5-9,11-12,16H,3-4,10H2,1-2H3/t16-/m1/s1
InChIKeyFAABFMXNCUAWOZ-MRXNPFEDSA-N
XLogP3.68
TPSA89.57 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500502.39
LogP ≤ 53.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 1-[(2R)-2-[10-bromo-5-(4-methylphenyl)sulfonyl-1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl]pyrrolidin-1-yl]ethanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[(2R)-2-[10-bromo-5-(4-methylphenyl)sulfonyl-1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl]pyrrolidin-1-yl]ethanone?
The IUPAC name of 1-[(2R)-2-[10-bromo-5-(4-methylphenyl)sulfonyl-1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl]pyrrolidin-1-yl]ethanone (CID 67361729) is 1-[(2R)-2-[10-bromo-5-(4-methylphenyl)sulfonyl-1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl]pyrrolidin-1-yl]ethanone.
What is the SMILES notation for 1-[(2R)-2-[10-bromo-5-(4-methylphenyl)sulfonyl-1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl]pyrrolidin-1-yl]ethanone?
The canonical SMILES for 1-[(2R)-2-[10-bromo-5-(4-methylphenyl)sulfonyl-1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl]pyrrolidin-1-yl]ethanone is CC(=O)N1CCC[C@@H]1c1nc(Br)c2cnc3c(ccn3S(=O)(=O)c3ccc(C)cc3)n12.
What is the InChIKey of 1-[(2R)-2-[10-bromo-5-(4-methylphenyl)sulfonyl-1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl]pyrrolidin-1-yl]ethanone?
The InChIKey is FAABFMXNCUAWOZ-MRXNPFEDSA-N. The full InChI is InChI=1S/C21H20BrN5O3S/c1-13-5-7-15(8-6-13)31(29,30)26-11-9-17-20(26)23-12-18-19(22)24-21(27(17)18)16-4-3-10-25(16)14(2)28/h5-9,11-12,16H,3-4,10H2,1-2H3/t16-/m1/s1.
What are the key properties of 1-[(2R)-2-[10-bromo-5-(4-methylphenyl)sulfonyl-1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl]pyrrolidin-1-yl]ethanone?
1-[(2R)-2-[10-bromo-5-(4-methylphenyl)sulfonyl-1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl]pyrrolidin-1-yl]ethanone has a molecular weight of 502.39 g/mol, XLogP of 3.68, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2R)-2-[10-bromo-5-(4-methylphenyl)sulfonyl-1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl]pyrrolidin-1-yl]ethanone is sourced from PubChem (CID 67361729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).