2,9-dimethyl-13-[4-(4-methylpiperazin-1-yl)sulfonylanilino]-6-thia-2,9,12,14-tetrazatricyclo[8.4.0.03,7]tetradeca-1(14),3(7),4,10,12-pentaen-8-one

C22H25N7O3S2 — CID 145360465

IUPAC2,9-dimethyl-13-[4-(4-methylpiperazin-1-yl)sulfonylanilino]-6-thia-2,9,12,14-tetrazatricyclo[8.4.0.03,7]tetradeca-1(14),3(7),4,10,12-pentaen-8-one
SMILESCN1CCN(S(=O)(=O)c2ccc(Nc3ncc4c(n3)N(C)c3ccsc3C(=O)N4C)cc2)CC1
InChIInChI=1S/C22H25N7O3S2/c1-26-9-11-29(12-10-26)34(31,32)16-6-4-15(5-7-16)24-22-23-14-18-20(25-22)27(2)17-8-13-33-19(17)21(30)28(18)3/h4-8,13-14H,9-12H2,1-3H3,(H,23,24,25)
InChIKeyFSUNRWJLRSFJCG-UHFFFAOYSA-N
MW499.62 g/mol
LogP2.58
Rot. Bonds4

About 2,9-dimethyl-13-[4-(4-methylpiperazin-1-yl)sulfonylanilino]-6-thia-2,9,12,14-tetrazatricyclo[8.4.0.03,7]tetradeca-1(14),3(7),4,10,12-pentaen-8-one

2,9-dimethyl-13-[4-(4-methylpiperazin-1-yl)sulfonylanilino]-6-thia-2,9,12,14-tetrazatricyclo[8.4.0.03,7]tetradeca-1(14),3(7),4,10,12-pentaen-8-one (PubChem CID 145360465) has the molecular formula C22H25N7O3S2 and a molecular weight of 499.62 g/mol. Its IUPAC name is 2,9-dimethyl-13-[4-(4-methylpiperazin-1-yl)sulfonylanilino]-6-thia-2,9,12,14-tetrazatricyclo[8.4.0.03,7]tetradeca-1(14),3(7),4,10,12-pentaen-8-one.

Molecular Properties

Compound Name2,9-dimethyl-13-[4-(4-methylpiperazin-1-yl)sulfonylanilino]-6-thia-2,9,12,14-tetrazatricyclo[8.4.0.03,7]tetradeca-1(14),3(7),4,10,12-pentaen-8-one
PubChem CID145360465
Molecular FormulaC22H25N7O3S2
Molecular Weight499.62 g/mol
Exact Mass499.15
IUPAC Name2,9-dimethyl-13-[4-(4-methylpiperazin-1-yl)sulfonylanilino]-6-thia-2,9,12,14-tetrazatricyclo[8.4.0.03,7]tetradeca-1(14),3(7),4,10,12-pentaen-8-one
SMILESCN1CCN(S(=O)(=O)c2ccc(Nc3ncc4c(n3)N(C)c3ccsc3C(=O)N4C)cc2)CC1
InChIInChI=1S/C22H25N7O3S2/c1-26-9-11-29(12-10-26)34(31,32)16-6-4-15(5-7-16)24-22-23-14-18-20(25-22)27(2)17-8-13-33-19(17)21(30)28(18)3/h4-8,13-14H,9-12H2,1-3H3,(H,23,24,25)
InChIKeyFSUNRWJLRSFJCG-UHFFFAOYSA-N
XLogP2.58
TPSA101.98 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.62
LogP ≤ 52.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze 2,9-dimethyl-13-[4-(4-methylpiperazin-1-yl)sulfonylanilino]-6-thia-2,9,12,14-tetrazatricyclo[8.4.0.03,7]tetradeca-1(14),3(7),4,10,12-pentaen-8-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2,9-dimethyl-13-[4-(4-methylpiperazin-1-yl)sulfonylanilino]-6-thia-2,9,12,14-tetrazatricyclo[8.4.0.03,7]tetradeca-1(14),3(7),4,10,12-pentaen-8-one?
The IUPAC name of 2,9-dimethyl-13-[4-(4-methylpiperazin-1-yl)sulfonylanilino]-6-thia-2,9,12,14-tetrazatricyclo[8.4.0.03,7]tetradeca-1(14),3(7),4,10,12-pentaen-8-one (CID 145360465) is 2,9-dimethyl-13-[4-(4-methylpiperazin-1-yl)sulfonylanilino]-6-thia-2,9,12,14-tetrazatricyclo[8.4.0.03,7]tetradeca-1(14),3(7),4,10,12-pentaen-8-one.
What is the SMILES notation for 2,9-dimethyl-13-[4-(4-methylpiperazin-1-yl)sulfonylanilino]-6-thia-2,9,12,14-tetrazatricyclo[8.4.0.03,7]tetradeca-1(14),3(7),4,10,12-pentaen-8-one?
The canonical SMILES for 2,9-dimethyl-13-[4-(4-methylpiperazin-1-yl)sulfonylanilino]-6-thia-2,9,12,14-tetrazatricyclo[8.4.0.03,7]tetradeca-1(14),3(7),4,10,12-pentaen-8-one is CN1CCN(S(=O)(=O)c2ccc(Nc3ncc4c(n3)N(C)c3ccsc3C(=O)N4C)cc2)CC1.
What is the InChIKey of 2,9-dimethyl-13-[4-(4-methylpiperazin-1-yl)sulfonylanilino]-6-thia-2,9,12,14-tetrazatricyclo[8.4.0.03,7]tetradeca-1(14),3(7),4,10,12-pentaen-8-one?
The InChIKey is FSUNRWJLRSFJCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N7O3S2/c1-26-9-11-29(12-10-26)34(31,32)16-6-4-15(5-7-16)24-22-23-14-18-20(25-22)27(2)17-8-13-33-19(17)21(30)28(18)3/h4-8,13-14H,9-12H2,1-3H3,(H,23,24,25).
What are the key properties of 2,9-dimethyl-13-[4-(4-methylpiperazin-1-yl)sulfonylanilino]-6-thia-2,9,12,14-tetrazatricyclo[8.4.0.03,7]tetradeca-1(14),3(7),4,10,12-pentaen-8-one?
2,9-dimethyl-13-[4-(4-methylpiperazin-1-yl)sulfonylanilino]-6-thia-2,9,12,14-tetrazatricyclo[8.4.0.03,7]tetradeca-1(14),3(7),4,10,12-pentaen-8-one has a molecular weight of 499.62 g/mol, XLogP of 2.58, 4 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2,9-dimethyl-13-[4-(4-methylpiperazin-1-yl)sulfonylanilino]-6-thia-2,9,12,14-tetrazatricyclo[8.4.0.03,7]tetradeca-1(14),3(7),4,10,12-pentaen-8-one is sourced from PubChem (CID 145360465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).