6-bromo-12-(4-methylphenyl)sulfonyl-16-nitro-2-oxa-12-azatetracyclo[8.7.1.03,8.014,18]octadeca-1(17),3(8),4,6,9,14(18),15-heptaene

C23H17BrN2O5S — CID 101491800

IUPAC6-bromo-12-(4-methylphenyl)sulfonyl-16-nitro-2-oxa-12-azatetracyclo[8.7.1.03,8.014,18]octadeca-1(17),3(8),4,6,9,14(18),15-heptaene
SMILESCc1ccc(S(=O)(=O)N2CC3=Cc4cc(Br)ccc4Oc4cc([N+](=O)[O-])cc(c43)C2)cc1
InChIInChI=1S/C23H17BrN2O5S/c1-14-2-5-20(6-3-14)32(29,30)25-12-16-8-15-9-18(24)4-7-21(15)31-22-11-19(26(27)28)10-17(13-25)23(16)22/h2-11H,12-13H2,1H3
InChIKeyILJDKSUOXDKMBW-UHFFFAOYSA-N
MW513.37 g/mol
LogP5.52
Rot. Bonds3

About 6-bromo-12-(4-methylphenyl)sulfonyl-16-nitro-2-oxa-12-azatetracyclo[8.7.1.03,8.014,18]octadeca-1(17),3(8),4,6,9,14(18),15-heptaene

6-bromo-12-(4-methylphenyl)sulfonyl-16-nitro-2-oxa-12-azatetracyclo[8.7.1.03,8.014,18]octadeca-1(17),3(8),4,6,9,14(18),15-heptaene (PubChem CID 101491800) has the molecular formula C23H17BrN2O5S and a molecular weight of 513.37 g/mol. Its IUPAC name is 6-bromo-12-(4-methylphenyl)sulfonyl-16-nitro-2-oxa-12-azatetracyclo[8.7.1.03,8.014,18]octadeca-1(17),3(8),4,6,9,14(18),15-heptaene.

Molecular Properties

Compound Name6-bromo-12-(4-methylphenyl)sulfonyl-16-nitro-2-oxa-12-azatetracyclo[8.7.1.03,8.014,18]octadeca-1(17),3(8),4,6,9,14(18),15-heptaene
PubChem CID101491800
Molecular FormulaC23H17BrN2O5S
Molecular Weight513.37 g/mol
Exact Mass512.00
IUPAC Name6-bromo-12-(4-methylphenyl)sulfonyl-16-nitro-2-oxa-12-azatetracyclo[8.7.1.03,8.014,18]octadeca-1(17),3(8),4,6,9,14(18),15-heptaene
SMILESCc1ccc(S(=O)(=O)N2CC3=Cc4cc(Br)ccc4Oc4cc([N+](=O)[O-])cc(c43)C2)cc1
InChIInChI=1S/C23H17BrN2O5S/c1-14-2-5-20(6-3-14)32(29,30)25-12-16-8-15-9-18(24)4-7-21(15)31-22-11-19(26(27)28)10-17(13-25)23(16)22/h2-11H,12-13H2,1H3
InChIKeyILJDKSUOXDKMBW-UHFFFAOYSA-N
XLogP5.52
TPSA89.75 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500513.37
LogP ≤ 55.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-bromo-12-(4-methylphenyl)sulfonyl-16-nitro-2-oxa-12-azatetracyclo[8.7.1.03,8.014,18]octadeca-1(17),3(8),4,6,9,14(18),15-heptaene?
The IUPAC name of 6-bromo-12-(4-methylphenyl)sulfonyl-16-nitro-2-oxa-12-azatetracyclo[8.7.1.03,8.014,18]octadeca-1(17),3(8),4,6,9,14(18),15-heptaene (CID 101491800) is 6-bromo-12-(4-methylphenyl)sulfonyl-16-nitro-2-oxa-12-azatetracyclo[8.7.1.03,8.014,18]octadeca-1(17),3(8),4,6,9,14(18),15-heptaene.
What is the SMILES notation for 6-bromo-12-(4-methylphenyl)sulfonyl-16-nitro-2-oxa-12-azatetracyclo[8.7.1.03,8.014,18]octadeca-1(17),3(8),4,6,9,14(18),15-heptaene?
The canonical SMILES for 6-bromo-12-(4-methylphenyl)sulfonyl-16-nitro-2-oxa-12-azatetracyclo[8.7.1.03,8.014,18]octadeca-1(17),3(8),4,6,9,14(18),15-heptaene is Cc1ccc(S(=O)(=O)N2CC3=Cc4cc(Br)ccc4Oc4cc([N+](=O)[O-])cc(c43)C2)cc1.
What is the InChIKey of 6-bromo-12-(4-methylphenyl)sulfonyl-16-nitro-2-oxa-12-azatetracyclo[8.7.1.03,8.014,18]octadeca-1(17),3(8),4,6,9,14(18),15-heptaene?
The InChIKey is ILJDKSUOXDKMBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H17BrN2O5S/c1-14-2-5-20(6-3-14)32(29,30)25-12-16-8-15-9-18(24)4-7-21(15)31-22-11-19(26(27)28)10-17(13-25)23(16)22/h2-11H,12-13H2,1H3.
What are the key properties of 6-bromo-12-(4-methylphenyl)sulfonyl-16-nitro-2-oxa-12-azatetracyclo[8.7.1.03,8.014,18]octadeca-1(17),3(8),4,6,9,14(18),15-heptaene?
6-bromo-12-(4-methylphenyl)sulfonyl-16-nitro-2-oxa-12-azatetracyclo[8.7.1.03,8.014,18]octadeca-1(17),3(8),4,6,9,14(18),15-heptaene has a molecular weight of 513.37 g/mol, XLogP of 5.52, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-12-(4-methylphenyl)sulfonyl-16-nitro-2-oxa-12-azatetracyclo[8.7.1.03,8.014,18]octadeca-1(17),3(8),4,6,9,14(18),15-heptaene is sourced from PubChem (CID 101491800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).