15-[2-(dimethylamino)ethyl]-10-methylsulfonyl-15-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2,4,6,8,10,12-heptaene-14,16-dione

C21H20N2O4S — CID 10834559

IUPAC15-[2-(dimethylamino)ethyl]-10-methylsulfonyl-15-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2,4,6,8,10,12-heptaene-14,16-dione
SMILESCN(C)CCN1C(=O)c2ccc(S(C)(=O)=O)c3cc4ccccc4c(c23)C1=O
InChIInChI=1S/C21H20N2O4S/c1-22(2)10-11-23-20(24)15-8-9-17(28(3,26)27)16-12-13-6-4-5-7-14(13)19(18(15)16)21(23)25/h4-9,12H,10-11H2,1-3H3
InChIKeyAFTBVZBIEYQMHY-UHFFFAOYSA-N
MW396.47 g/mol
LogP2.55
Rot. Bonds4

About 15-[2-(dimethylamino)ethyl]-10-methylsulfonyl-15-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2,4,6,8,10,12-heptaene-14,16-dione

15-[2-(dimethylamino)ethyl]-10-methylsulfonyl-15-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2,4,6,8,10,12-heptaene-14,16-dione (PubChem CID 10834559) has the molecular formula C21H20N2O4S and a molecular weight of 396.47 g/mol. Its IUPAC name is 15-[2-(dimethylamino)ethyl]-10-methylsulfonyl-15-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2,4,6,8,10,12-heptaene-14,16-dione.

Molecular Properties

Compound Name15-[2-(dimethylamino)ethyl]-10-methylsulfonyl-15-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2,4,6,8,10,12-heptaene-14,16-dione
PubChem CID10834559
Molecular FormulaC21H20N2O4S
Molecular Weight396.47 g/mol
Exact Mass396.11
IUPAC Name15-[2-(dimethylamino)ethyl]-10-methylsulfonyl-15-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2,4,6,8,10,12-heptaene-14,16-dione
SMILESCN(C)CCN1C(=O)c2ccc(S(C)(=O)=O)c3cc4ccccc4c(c23)C1=O
InChIInChI=1S/C21H20N2O4S/c1-22(2)10-11-23-20(24)15-8-9-17(28(3,26)27)16-12-13-6-4-5-7-14(13)19(18(15)16)21(23)25/h4-9,12H,10-11H2,1-3H3
InChIKeyAFTBVZBIEYQMHY-UHFFFAOYSA-N
XLogP2.55
TPSA74.76 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.47
LogP ≤ 52.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

Analyze 15-[2-(dimethylamino)ethyl]-10-methylsulfonyl-15-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2,4,6,8,10,12-heptaene-14,16-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of 15-[2-(dimethylamino)ethyl]-10-methylsulfonyl-15-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2,4,6,8,10,12-heptaene-14,16-dione?
The IUPAC name of 15-[2-(dimethylamino)ethyl]-10-methylsulfonyl-15-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2,4,6,8,10,12-heptaene-14,16-dione (CID 10834559) is 15-[2-(dimethylamino)ethyl]-10-methylsulfonyl-15-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2,4,6,8,10,12-heptaene-14,16-dione.
What is the SMILES notation for 15-[2-(dimethylamino)ethyl]-10-methylsulfonyl-15-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2,4,6,8,10,12-heptaene-14,16-dione?
The canonical SMILES for 15-[2-(dimethylamino)ethyl]-10-methylsulfonyl-15-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2,4,6,8,10,12-heptaene-14,16-dione is CN(C)CCN1C(=O)c2ccc(S(C)(=O)=O)c3cc4ccccc4c(c23)C1=O.
What is the InChIKey of 15-[2-(dimethylamino)ethyl]-10-methylsulfonyl-15-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2,4,6,8,10,12-heptaene-14,16-dione?
The InChIKey is AFTBVZBIEYQMHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N2O4S/c1-22(2)10-11-23-20(24)15-8-9-17(28(3,26)27)16-12-13-6-4-5-7-14(13)19(18(15)16)21(23)25/h4-9,12H,10-11H2,1-3H3.
What are the key properties of 15-[2-(dimethylamino)ethyl]-10-methylsulfonyl-15-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2,4,6,8,10,12-heptaene-14,16-dione?
15-[2-(dimethylamino)ethyl]-10-methylsulfonyl-15-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2,4,6,8,10,12-heptaene-14,16-dione has a molecular weight of 396.47 g/mol, XLogP of 2.55, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 15-[2-(dimethylamino)ethyl]-10-methylsulfonyl-15-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2,4,6,8,10,12-heptaene-14,16-dione is sourced from PubChem (CID 10834559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).