(1R,9S,12R)-4-bromo-9-methyl-12-(4-propan-2-ylphenyl)sulfonyl-8-oxa-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-11-one

C21H22BrNO4S — CID 98149087

IUPAC(1R,9S,12R)-4-bromo-9-methyl-12-(4-propan-2-ylphenyl)sulfonyl-8-oxa-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-11-one
SMILESCC(C)c1ccc(S(=O)(=O)[C@H]2C(=O)N[C@]3(C)C[C@@H]2c2cc(Br)ccc2O3)cc1
InChIInChI=1S/C21H22BrNO4S/c1-12(2)13-4-7-15(8-5-13)28(25,26)19-17-11-21(3,23-20(19)24)27-18-9-6-14(22)10-16(17)18/h4-10,12,17,19H,11H2,1-3H3,(H,23,24)/t17-,19-,21+/m1/s1
InChIKeyPZKDCENNEIAXRT-QFUCXCTJSA-N
MW464.38 g/mol
LogP4.13
Rot. Bonds3

About (1R,9S,12R)-4-bromo-9-methyl-12-(4-propan-2-ylphenyl)sulfonyl-8-oxa-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-11-one

(1R,9S,12R)-4-bromo-9-methyl-12-(4-propan-2-ylphenyl)sulfonyl-8-oxa-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-11-one (PubChem CID 98149087) has the molecular formula C21H22BrNO4S and a molecular weight of 464.38 g/mol. Its IUPAC name is (1R,9S,12R)-4-bromo-9-methyl-12-(4-propan-2-ylphenyl)sulfonyl-8-oxa-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-11-one.

Molecular Properties

Compound Name(1R,9S,12R)-4-bromo-9-methyl-12-(4-propan-2-ylphenyl)sulfonyl-8-oxa-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-11-one
PubChem CID98149087
Molecular FormulaC21H22BrNO4S
Molecular Weight464.38 g/mol
Exact Mass463.05
IUPAC Name(1R,9S,12R)-4-bromo-9-methyl-12-(4-propan-2-ylphenyl)sulfonyl-8-oxa-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-11-one
SMILESCC(C)c1ccc(S(=O)(=O)[C@H]2C(=O)N[C@]3(C)C[C@@H]2c2cc(Br)ccc2O3)cc1
InChIInChI=1S/C21H22BrNO4S/c1-12(2)13-4-7-15(8-5-13)28(25,26)19-17-11-21(3,23-20(19)24)27-18-9-6-14(22)10-16(17)18/h4-10,12,17,19H,11H2,1-3H3,(H,23,24)/t17-,19-,21+/m1/s1
InChIKeyPZKDCENNEIAXRT-QFUCXCTJSA-N
XLogP4.13
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.38
LogP ≤ 54.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (1R,9S,12R)-4-bromo-9-methyl-12-(4-propan-2-ylphenyl)sulfonyl-8-oxa-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-11-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,9S,12R)-4-bromo-9-methyl-12-(4-propan-2-ylphenyl)sulfonyl-8-oxa-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-11-one?
The IUPAC name of (1R,9S,12R)-4-bromo-9-methyl-12-(4-propan-2-ylphenyl)sulfonyl-8-oxa-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-11-one (CID 98149087) is (1R,9S,12R)-4-bromo-9-methyl-12-(4-propan-2-ylphenyl)sulfonyl-8-oxa-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-11-one.
What is the SMILES notation for (1R,9S,12R)-4-bromo-9-methyl-12-(4-propan-2-ylphenyl)sulfonyl-8-oxa-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-11-one?
The canonical SMILES for (1R,9S,12R)-4-bromo-9-methyl-12-(4-propan-2-ylphenyl)sulfonyl-8-oxa-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-11-one is CC(C)c1ccc(S(=O)(=O)[C@H]2C(=O)N[C@]3(C)C[C@@H]2c2cc(Br)ccc2O3)cc1.
What is the InChIKey of (1R,9S,12R)-4-bromo-9-methyl-12-(4-propan-2-ylphenyl)sulfonyl-8-oxa-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-11-one?
The InChIKey is PZKDCENNEIAXRT-QFUCXCTJSA-N. The full InChI is InChI=1S/C21H22BrNO4S/c1-12(2)13-4-7-15(8-5-13)28(25,26)19-17-11-21(3,23-20(19)24)27-18-9-6-14(22)10-16(17)18/h4-10,12,17,19H,11H2,1-3H3,(H,23,24)/t17-,19-,21+/m1/s1.
What are the key properties of (1R,9S,12R)-4-bromo-9-methyl-12-(4-propan-2-ylphenyl)sulfonyl-8-oxa-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-11-one?
(1R,9S,12R)-4-bromo-9-methyl-12-(4-propan-2-ylphenyl)sulfonyl-8-oxa-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-11-one has a molecular weight of 464.38 g/mol, XLogP of 4.13, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,9S,12R)-4-bromo-9-methyl-12-(4-propan-2-ylphenyl)sulfonyl-8-oxa-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-11-one is sourced from PubChem (CID 98149087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).