6-(1-adamantyl)-12-(4-methylphenyl)sulfonyl-15-nitro-2-oxa-12-azatetracyclo[8.6.1.03,8.013,17]heptadeca-1(16),3(8),4,6,9,13(17),14-heptaene

C32H30N2O5S — CID 5296065

IUPAC6-(1-adamantyl)-12-(4-methylphenyl)sulfonyl-15-nitro-2-oxa-12-azatetracyclo[8.6.1.03,8.013,17]heptadeca-1(16),3(8),4,6,9,13(17),14-heptaene
SMILESCc1ccc(S(=O)(=O)N2CC3=Cc4cc(C56CC7CC(CC(C7)C5)C6)ccc4Oc4cc([N+](=O)[O-])cc2c43)cc1
InChIInChI=1S/C32H30N2O5S/c1-19-2-5-27(6-3-19)40(37,38)33-18-24-11-23-12-25(32-15-20-8-21(16-32)10-22(9-20)17-32)4-7-29(23)39-30-14-26(34(35)36)13-28(33)31(24)30/h2-7,11-14,20-22H,8-10,15-18H2,1H3
InChIKeyPPJNFWABBFQEIU-UHFFFAOYSA-N
MW554.67 g/mol
LogP7.23
Rot. Bonds4

About 6-(1-adamantyl)-12-(4-methylphenyl)sulfonyl-15-nitro-2-oxa-12-azatetracyclo[8.6.1.03,8.013,17]heptadeca-1(16),3(8),4,6,9,13(17),14-heptaene

6-(1-adamantyl)-12-(4-methylphenyl)sulfonyl-15-nitro-2-oxa-12-azatetracyclo[8.6.1.03,8.013,17]heptadeca-1(16),3(8),4,6,9,13(17),14-heptaene (PubChem CID 5296065) has the molecular formula C32H30N2O5S and a molecular weight of 554.67 g/mol. Its IUPAC name is 6-(1-adamantyl)-12-(4-methylphenyl)sulfonyl-15-nitro-2-oxa-12-azatetracyclo[8.6.1.03,8.013,17]heptadeca-1(16),3(8),4,6,9,13(17),14-heptaene.

Molecular Properties

Compound Name6-(1-adamantyl)-12-(4-methylphenyl)sulfonyl-15-nitro-2-oxa-12-azatetracyclo[8.6.1.03,8.013,17]heptadeca-1(16),3(8),4,6,9,13(17),14-heptaene
PubChem CID5296065
Molecular FormulaC32H30N2O5S
Molecular Weight554.67 g/mol
Exact Mass554.19
IUPAC Name6-(1-adamantyl)-12-(4-methylphenyl)sulfonyl-15-nitro-2-oxa-12-azatetracyclo[8.6.1.03,8.013,17]heptadeca-1(16),3(8),4,6,9,13(17),14-heptaene
SMILESCc1ccc(S(=O)(=O)N2CC3=Cc4cc(C56CC7CC(CC(C7)C5)C6)ccc4Oc4cc([N+](=O)[O-])cc2c43)cc1
InChIInChI=1S/C32H30N2O5S/c1-19-2-5-27(6-3-19)40(37,38)33-18-24-11-23-12-25(32-15-20-8-21(16-32)10-22(9-20)17-32)4-7-29(23)39-30-14-26(34(35)36)13-28(33)31(24)30/h2-7,11-14,20-22H,8-10,15-18H2,1H3
InChIKeyPPJNFWABBFQEIU-UHFFFAOYSA-N
XLogP7.23
TPSA89.75 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500554.67
LogP ≤ 57.23
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-(1-adamantyl)-12-(4-methylphenyl)sulfonyl-15-nitro-2-oxa-12-azatetracyclo[8.6.1.03,8.013,17]heptadeca-1(16),3(8),4,6,9,13(17),14-heptaene?
The IUPAC name of 6-(1-adamantyl)-12-(4-methylphenyl)sulfonyl-15-nitro-2-oxa-12-azatetracyclo[8.6.1.03,8.013,17]heptadeca-1(16),3(8),4,6,9,13(17),14-heptaene (CID 5296065) is 6-(1-adamantyl)-12-(4-methylphenyl)sulfonyl-15-nitro-2-oxa-12-azatetracyclo[8.6.1.03,8.013,17]heptadeca-1(16),3(8),4,6,9,13(17),14-heptaene.
What is the SMILES notation for 6-(1-adamantyl)-12-(4-methylphenyl)sulfonyl-15-nitro-2-oxa-12-azatetracyclo[8.6.1.03,8.013,17]heptadeca-1(16),3(8),4,6,9,13(17),14-heptaene?
The canonical SMILES for 6-(1-adamantyl)-12-(4-methylphenyl)sulfonyl-15-nitro-2-oxa-12-azatetracyclo[8.6.1.03,8.013,17]heptadeca-1(16),3(8),4,6,9,13(17),14-heptaene is Cc1ccc(S(=O)(=O)N2CC3=Cc4cc(C56CC7CC(CC(C7)C5)C6)ccc4Oc4cc([N+](=O)[O-])cc2c43)cc1.
What is the InChIKey of 6-(1-adamantyl)-12-(4-methylphenyl)sulfonyl-15-nitro-2-oxa-12-azatetracyclo[8.6.1.03,8.013,17]heptadeca-1(16),3(8),4,6,9,13(17),14-heptaene?
The InChIKey is PPJNFWABBFQEIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H30N2O5S/c1-19-2-5-27(6-3-19)40(37,38)33-18-24-11-23-12-25(32-15-20-8-21(16-32)10-22(9-20)17-32)4-7-29(23)39-30-14-26(34(35)36)13-28(33)31(24)30/h2-7,11-14,20-22H,8-10,15-18H2,1H3.
What are the key properties of 6-(1-adamantyl)-12-(4-methylphenyl)sulfonyl-15-nitro-2-oxa-12-azatetracyclo[8.6.1.03,8.013,17]heptadeca-1(16),3(8),4,6,9,13(17),14-heptaene?
6-(1-adamantyl)-12-(4-methylphenyl)sulfonyl-15-nitro-2-oxa-12-azatetracyclo[8.6.1.03,8.013,17]heptadeca-1(16),3(8),4,6,9,13(17),14-heptaene has a molecular weight of 554.67 g/mol, XLogP of 7.23, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(1-adamantyl)-12-(4-methylphenyl)sulfonyl-15-nitro-2-oxa-12-azatetracyclo[8.6.1.03,8.013,17]heptadeca-1(16),3(8),4,6,9,13(17),14-heptaene is sourced from PubChem (CID 5296065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).