2-[4-[[11-(4-methylanilino)-13-phenyl-8-thia-3,4,5,10,12-pentazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaen-6-yl]amino]phenyl]sulfonylguanidine

C27H22N10O2S2 — CID 155532242

IUPAC2-[4-[[11-(4-methylanilino)-13-phenyl-8-thia-3,4,5,10,12-pentazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaen-6-yl]amino]phenyl]sulfonylguanidine
SMILESCc1ccc(Nc2nc(-c3ccccc3)c3c(n2)sc2c(Nc4ccc(S(=O)(=O)N=C(N)N)cc4)nnnc23)cc1
InChIInChI=1S/C27H22N10O2S2/c1-15-7-9-18(10-8-15)31-27-32-21(16-5-3-2-4-6-16)20-22-23(40-25(20)33-27)24(35-37-34-22)30-17-11-13-19(14-12-17)41(38,39)36-26(28)29/h2-14H,1H3,(H4,28,29,36)(H,30,34,35)(H,31,32,33)
InChIKeyLLTSNVWXRGQYTQ-UHFFFAOYSA-N
MW582.68 g/mol
LogP4.45
Rot. Bonds7

About 2-[4-[[11-(4-methylanilino)-13-phenyl-8-thia-3,4,5,10,12-pentazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaen-6-yl]amino]phenyl]sulfonylguanidine

2-[4-[[11-(4-methylanilino)-13-phenyl-8-thia-3,4,5,10,12-pentazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaen-6-yl]amino]phenyl]sulfonylguanidine (PubChem CID 155532242) has the molecular formula C27H22N10O2S2 and a molecular weight of 582.68 g/mol. Its IUPAC name is 2-[4-[[11-(4-methylanilino)-13-phenyl-8-thia-3,4,5,10,12-pentazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaen-6-yl]amino]phenyl]sulfonylguanidine.

Molecular Properties

Compound Name2-[4-[[11-(4-methylanilino)-13-phenyl-8-thia-3,4,5,10,12-pentazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaen-6-yl]amino]phenyl]sulfonylguanidine
PubChem CID155532242
Molecular FormulaC27H22N10O2S2
Molecular Weight582.68 g/mol
Exact Mass582.14
IUPAC Name2-[4-[[11-(4-methylanilino)-13-phenyl-8-thia-3,4,5,10,12-pentazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaen-6-yl]amino]phenyl]sulfonylguanidine
SMILESCc1ccc(Nc2nc(-c3ccccc3)c3c(n2)sc2c(Nc4ccc(S(=O)(=O)N=C(N)N)cc4)nnnc23)cc1
InChIInChI=1S/C27H22N10O2S2/c1-15-7-9-18(10-8-15)31-27-32-21(16-5-3-2-4-6-16)20-22-23(40-25(20)33-27)24(35-37-34-22)30-17-11-13-19(14-12-17)41(38,39)36-26(28)29/h2-14H,1H3,(H4,28,29,36)(H,30,34,35)(H,31,32,33)
InChIKeyLLTSNVWXRGQYTQ-UHFFFAOYSA-N
XLogP4.45
TPSA187.05 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500582.68
LogP ≤ 54.45
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Analyze 2-[4-[[11-(4-methylanilino)-13-phenyl-8-thia-3,4,5,10,12-pentazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaen-6-yl]amino]phenyl]sulfonylguanidine 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-[4-[[11-(4-methylanilino)-13-phenyl-8-thia-3,4,5,10,12-pentazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaen-6-yl]amino]phenyl]sulfonylguanidine?
The IUPAC name of 2-[4-[[11-(4-methylanilino)-13-phenyl-8-thia-3,4,5,10,12-pentazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaen-6-yl]amino]phenyl]sulfonylguanidine (CID 155532242) is 2-[4-[[11-(4-methylanilino)-13-phenyl-8-thia-3,4,5,10,12-pentazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaen-6-yl]amino]phenyl]sulfonylguanidine.
What is the SMILES notation for 2-[4-[[11-(4-methylanilino)-13-phenyl-8-thia-3,4,5,10,12-pentazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaen-6-yl]amino]phenyl]sulfonylguanidine?
The canonical SMILES for 2-[4-[[11-(4-methylanilino)-13-phenyl-8-thia-3,4,5,10,12-pentazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaen-6-yl]amino]phenyl]sulfonylguanidine is Cc1ccc(Nc2nc(-c3ccccc3)c3c(n2)sc2c(Nc4ccc(S(=O)(=O)N=C(N)N)cc4)nnnc23)cc1.
What is the InChIKey of 2-[4-[[11-(4-methylanilino)-13-phenyl-8-thia-3,4,5,10,12-pentazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaen-6-yl]amino]phenyl]sulfonylguanidine?
The InChIKey is LLTSNVWXRGQYTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H22N10O2S2/c1-15-7-9-18(10-8-15)31-27-32-21(16-5-3-2-4-6-16)20-22-23(40-25(20)33-27)24(35-37-34-22)30-17-11-13-19(14-12-17)41(38,39)36-26(28)29/h2-14H,1H3,(H4,28,29,36)(H,30,34,35)(H,31,32,33).
What are the key properties of 2-[4-[[11-(4-methylanilino)-13-phenyl-8-thia-3,4,5,10,12-pentazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaen-6-yl]amino]phenyl]sulfonylguanidine?
2-[4-[[11-(4-methylanilino)-13-phenyl-8-thia-3,4,5,10,12-pentazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaen-6-yl]amino]phenyl]sulfonylguanidine has a molecular weight of 582.68 g/mol, XLogP of 4.45, 7 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[11-(4-methylanilino)-13-phenyl-8-thia-3,4,5,10,12-pentazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaen-6-yl]amino]phenyl]sulfonylguanidine is sourced from PubChem (CID 155532242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).