13-[2-methoxy-4-(4-methylsulfonylpiperazin-1-yl)anilino]-2,5,9-trimethyl-4-thia-2,6,9,12,14-pentazatricyclo[8.4.0.03,7]tetradeca-1(14),3(7),5,10,12-pentaen-8-one

C23H28N8O4S2 — CID 155287354

IUPAC13-[2-methoxy-4-(4-methylsulfonylpiperazin-1-yl)anilino]-2,5,9-trimethyl-4-thia-2,6,9,12,14-pentazatricyclo[8.4.0.03,7]tetradeca-1(14),3(7),5,10,12-pentaen-8-one
SMILESCOc1cc(N2CCN(S(C)(=O)=O)CC2)ccc1Nc1ncc2c(n1)N(C)c1sc(C)nc1C(=O)N2C
InChIInChI=1S/C23H28N8O4S2/c1-14-25-19-21(32)28(2)17-13-24-23(27-20(17)29(3)22(19)36-14)26-16-7-6-15(12-18(16)35-4)30-8-10-31(11-9-30)37(5,33)34/h6-7,12-13H,8-11H2,1-5H3,(H,24,26,27)
InChIKeyJBYBVSDATCCGAR-UHFFFAOYSA-N
MW544.66 g/mol
LogP2.43
Rot. Bonds5

About 13-[2-methoxy-4-(4-methylsulfonylpiperazin-1-yl)anilino]-2,5,9-trimethyl-4-thia-2,6,9,12,14-pentazatricyclo[8.4.0.03,7]tetradeca-1(14),3(7),5,10,12-pentaen-8-one

13-[2-methoxy-4-(4-methylsulfonylpiperazin-1-yl)anilino]-2,5,9-trimethyl-4-thia-2,6,9,12,14-pentazatricyclo[8.4.0.03,7]tetradeca-1(14),3(7),5,10,12-pentaen-8-one (PubChem CID 155287354) has the molecular formula C23H28N8O4S2 and a molecular weight of 544.66 g/mol. Its IUPAC name is 13-[2-methoxy-4-(4-methylsulfonylpiperazin-1-yl)anilino]-2,5,9-trimethyl-4-thia-2,6,9,12,14-pentazatricyclo[8.4.0.03,7]tetradeca-1(14),3(7),5,10,12-pentaen-8-one.

Molecular Properties

Compound Name13-[2-methoxy-4-(4-methylsulfonylpiperazin-1-yl)anilino]-2,5,9-trimethyl-4-thia-2,6,9,12,14-pentazatricyclo[8.4.0.03,7]tetradeca-1(14),3(7),5,10,12-pentaen-8-one
PubChem CID155287354
Molecular FormulaC23H28N8O4S2
Molecular Weight544.66 g/mol
Exact Mass544.17
IUPAC Name13-[2-methoxy-4-(4-methylsulfonylpiperazin-1-yl)anilino]-2,5,9-trimethyl-4-thia-2,6,9,12,14-pentazatricyclo[8.4.0.03,7]tetradeca-1(14),3(7),5,10,12-pentaen-8-one
SMILESCOc1cc(N2CCN(S(C)(=O)=O)CC2)ccc1Nc1ncc2c(n1)N(C)c1sc(C)nc1C(=O)N2C
InChIInChI=1S/C23H28N8O4S2/c1-14-25-19-21(32)28(2)17-13-24-23(27-20(17)29(3)22(19)36-14)26-16-7-6-15(12-18(16)35-4)30-8-10-31(11-9-30)37(5,33)34/h6-7,12-13H,8-11H2,1-5H3,(H,24,26,27)
InChIKeyJBYBVSDATCCGAR-UHFFFAOYSA-N
XLogP2.43
TPSA124.10 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500544.66
LogP ≤ 52.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Analyze 13-[2-methoxy-4-(4-methylsulfonylpiperazin-1-yl)anilino]-2,5,9-trimethyl-4-thia-2,6,9,12,14-pentazatricyclo[8.4.0.03,7]tetradeca-1(14),3(7),5,10,12-pentaen-8-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 13-[2-methoxy-4-(4-methylsulfonylpiperazin-1-yl)anilino]-2,5,9-trimethyl-4-thia-2,6,9,12,14-pentazatricyclo[8.4.0.03,7]tetradeca-1(14),3(7),5,10,12-pentaen-8-one?
The IUPAC name of 13-[2-methoxy-4-(4-methylsulfonylpiperazin-1-yl)anilino]-2,5,9-trimethyl-4-thia-2,6,9,12,14-pentazatricyclo[8.4.0.03,7]tetradeca-1(14),3(7),5,10,12-pentaen-8-one (CID 155287354) is 13-[2-methoxy-4-(4-methylsulfonylpiperazin-1-yl)anilino]-2,5,9-trimethyl-4-thia-2,6,9,12,14-pentazatricyclo[8.4.0.03,7]tetradeca-1(14),3(7),5,10,12-pentaen-8-one.
What is the SMILES notation for 13-[2-methoxy-4-(4-methylsulfonylpiperazin-1-yl)anilino]-2,5,9-trimethyl-4-thia-2,6,9,12,14-pentazatricyclo[8.4.0.03,7]tetradeca-1(14),3(7),5,10,12-pentaen-8-one?
The canonical SMILES for 13-[2-methoxy-4-(4-methylsulfonylpiperazin-1-yl)anilino]-2,5,9-trimethyl-4-thia-2,6,9,12,14-pentazatricyclo[8.4.0.03,7]tetradeca-1(14),3(7),5,10,12-pentaen-8-one is COc1cc(N2CCN(S(C)(=O)=O)CC2)ccc1Nc1ncc2c(n1)N(C)c1sc(C)nc1C(=O)N2C.
What is the InChIKey of 13-[2-methoxy-4-(4-methylsulfonylpiperazin-1-yl)anilino]-2,5,9-trimethyl-4-thia-2,6,9,12,14-pentazatricyclo[8.4.0.03,7]tetradeca-1(14),3(7),5,10,12-pentaen-8-one?
The InChIKey is JBYBVSDATCCGAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28N8O4S2/c1-14-25-19-21(32)28(2)17-13-24-23(27-20(17)29(3)22(19)36-14)26-16-7-6-15(12-18(16)35-4)30-8-10-31(11-9-30)37(5,33)34/h6-7,12-13H,8-11H2,1-5H3,(H,24,26,27).
What are the key properties of 13-[2-methoxy-4-(4-methylsulfonylpiperazin-1-yl)anilino]-2,5,9-trimethyl-4-thia-2,6,9,12,14-pentazatricyclo[8.4.0.03,7]tetradeca-1(14),3(7),5,10,12-pentaen-8-one?
13-[2-methoxy-4-(4-methylsulfonylpiperazin-1-yl)anilino]-2,5,9-trimethyl-4-thia-2,6,9,12,14-pentazatricyclo[8.4.0.03,7]tetradeca-1(14),3(7),5,10,12-pentaen-8-one has a molecular weight of 544.66 g/mol, XLogP of 2.43, 5 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 13-[2-methoxy-4-(4-methylsulfonylpiperazin-1-yl)anilino]-2,5,9-trimethyl-4-thia-2,6,9,12,14-pentazatricyclo[8.4.0.03,7]tetradeca-1(14),3(7),5,10,12-pentaen-8-one is sourced from PubChem (CID 155287354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).