12-(4-fluorophenyl)sulfonyl-4-methyl-8-(methylsulfonylmethyl)-4,12,16-triazatetracyclo[8.6.1.02,7.013,17]heptadeca-1(17),2(7),5,8,10-pentaen-3-one

C23H22FN3O5S2 — CID 140890490

IUPAC12-(4-fluorophenyl)sulfonyl-4-methyl-8-(methylsulfonylmethyl)-4,12,16-triazatetracyclo[8.6.1.02,7.013,17]heptadeca-1(17),2(7),5,8,10-pentaen-3-one
SMILESCn1ccc2c(c1=O)C1=C3C(=CN(S(=O)(=O)c4ccc(F)cc4)C3CCN1)C=C2CS(C)(=O)=O
InChIInChI=1S/C23H22FN3O5S2/c1-26-10-8-18-15(13-33(2,29)30)11-14-12-27(34(31,32)17-5-3-16(24)4-6-17)19-7-9-25-22(20(14)19)21(18)23(26)28/h3-6,8,10-12,19,25H,7,9,13H2,1-2H3
InChIKeySEGIIWROUWWXGI-UHFFFAOYSA-N
MW503.58 g/mol
LogP1.63
Rot. Bonds4

About 12-(4-fluorophenyl)sulfonyl-4-methyl-8-(methylsulfonylmethyl)-4,12,16-triazatetracyclo[8.6.1.02,7.013,17]heptadeca-1(17),2(7),5,8,10-pentaen-3-one

12-(4-fluorophenyl)sulfonyl-4-methyl-8-(methylsulfonylmethyl)-4,12,16-triazatetracyclo[8.6.1.02,7.013,17]heptadeca-1(17),2(7),5,8,10-pentaen-3-one (PubChem CID 140890490) has the molecular formula C23H22FN3O5S2 and a molecular weight of 503.58 g/mol. Its IUPAC name is 12-(4-fluorophenyl)sulfonyl-4-methyl-8-(methylsulfonylmethyl)-4,12,16-triazatetracyclo[8.6.1.02,7.013,17]heptadeca-1(17),2(7),5,8,10-pentaen-3-one.

Molecular Properties

Compound Name12-(4-fluorophenyl)sulfonyl-4-methyl-8-(methylsulfonylmethyl)-4,12,16-triazatetracyclo[8.6.1.02,7.013,17]heptadeca-1(17),2(7),5,8,10-pentaen-3-one
PubChem CID140890490
Molecular FormulaC23H22FN3O5S2
Molecular Weight503.58 g/mol
Exact Mass503.10
IUPAC Name12-(4-fluorophenyl)sulfonyl-4-methyl-8-(methylsulfonylmethyl)-4,12,16-triazatetracyclo[8.6.1.02,7.013,17]heptadeca-1(17),2(7),5,8,10-pentaen-3-one
SMILESCn1ccc2c(c1=O)C1=C3C(=CN(S(=O)(=O)c4ccc(F)cc4)C3CCN1)C=C2CS(C)(=O)=O
InChIInChI=1S/C23H22FN3O5S2/c1-26-10-8-18-15(13-33(2,29)30)11-14-12-27(34(31,32)17-5-3-16(24)4-6-17)19-7-9-25-22(20(14)19)21(18)23(26)28/h3-6,8,10-12,19,25H,7,9,13H2,1-2H3
InChIKeySEGIIWROUWWXGI-UHFFFAOYSA-N
XLogP1.63
TPSA105.55 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500503.58
LogP ≤ 51.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 12-(4-fluorophenyl)sulfonyl-4-methyl-8-(methylsulfonylmethyl)-4,12,16-triazatetracyclo[8.6.1.02,7.013,17]heptadeca-1(17),2(7),5,8,10-pentaen-3-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 12-(4-fluorophenyl)sulfonyl-4-methyl-8-(methylsulfonylmethyl)-4,12,16-triazatetracyclo[8.6.1.02,7.013,17]heptadeca-1(17),2(7),5,8,10-pentaen-3-one?
The IUPAC name of 12-(4-fluorophenyl)sulfonyl-4-methyl-8-(methylsulfonylmethyl)-4,12,16-triazatetracyclo[8.6.1.02,7.013,17]heptadeca-1(17),2(7),5,8,10-pentaen-3-one (CID 140890490) is 12-(4-fluorophenyl)sulfonyl-4-methyl-8-(methylsulfonylmethyl)-4,12,16-triazatetracyclo[8.6.1.02,7.013,17]heptadeca-1(17),2(7),5,8,10-pentaen-3-one.
What is the SMILES notation for 12-(4-fluorophenyl)sulfonyl-4-methyl-8-(methylsulfonylmethyl)-4,12,16-triazatetracyclo[8.6.1.02,7.013,17]heptadeca-1(17),2(7),5,8,10-pentaen-3-one?
The canonical SMILES for 12-(4-fluorophenyl)sulfonyl-4-methyl-8-(methylsulfonylmethyl)-4,12,16-triazatetracyclo[8.6.1.02,7.013,17]heptadeca-1(17),2(7),5,8,10-pentaen-3-one is Cn1ccc2c(c1=O)C1=C3C(=CN(S(=O)(=O)c4ccc(F)cc4)C3CCN1)C=C2CS(C)(=O)=O.
What is the InChIKey of 12-(4-fluorophenyl)sulfonyl-4-methyl-8-(methylsulfonylmethyl)-4,12,16-triazatetracyclo[8.6.1.02,7.013,17]heptadeca-1(17),2(7),5,8,10-pentaen-3-one?
The InChIKey is SEGIIWROUWWXGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22FN3O5S2/c1-26-10-8-18-15(13-33(2,29)30)11-14-12-27(34(31,32)17-5-3-16(24)4-6-17)19-7-9-25-22(20(14)19)21(18)23(26)28/h3-6,8,10-12,19,25H,7,9,13H2,1-2H3.
What are the key properties of 12-(4-fluorophenyl)sulfonyl-4-methyl-8-(methylsulfonylmethyl)-4,12,16-triazatetracyclo[8.6.1.02,7.013,17]heptadeca-1(17),2(7),5,8,10-pentaen-3-one?
12-(4-fluorophenyl)sulfonyl-4-methyl-8-(methylsulfonylmethyl)-4,12,16-triazatetracyclo[8.6.1.02,7.013,17]heptadeca-1(17),2(7),5,8,10-pentaen-3-one has a molecular weight of 503.58 g/mol, XLogP of 1.63, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 12-(4-fluorophenyl)sulfonyl-4-methyl-8-(methylsulfonylmethyl)-4,12,16-triazatetracyclo[8.6.1.02,7.013,17]heptadeca-1(17),2(7),5,8,10-pentaen-3-one is sourced from PubChem (CID 140890490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).