10-(4-chlorophenyl)sulfonyl-N-[(4-fluorophenyl)methyl]-5-thia-1,8,11,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-7-amine

C20H13ClFN5O2S2 — CID 18590272

IUPAC10-(4-chlorophenyl)sulfonyl-N-[(4-fluorophenyl)methyl]-5-thia-1,8,11,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-7-amine
SMILESO=S(=O)(c1ccc(Cl)cc1)c1nnn2c1nc(NCc1ccc(F)cc1)c1sccc12
InChIInChI=1S/C20H13ClFN5O2S2/c21-13-3-7-15(8-4-13)31(28,29)20-19-24-18(23-11-12-1-5-14(22)6-2-12)17-16(9-10-30-17)27(19)26-25-20/h1-10H,11H2,(H,23,24)
InChIKeyBVAQRDVKQMXLSE-UHFFFAOYSA-N
MW473.94 g/mol
LogP4.58
Rot. Bonds5

About 10-(4-chlorophenyl)sulfonyl-N-[(4-fluorophenyl)methyl]-5-thia-1,8,11,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-7-amine

10-(4-chlorophenyl)sulfonyl-N-[(4-fluorophenyl)methyl]-5-thia-1,8,11,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-7-amine (PubChem CID 18590272) has the molecular formula C20H13ClFN5O2S2 and a molecular weight of 473.94 g/mol. Its IUPAC name is 10-(4-chlorophenyl)sulfonyl-N-[(4-fluorophenyl)methyl]-5-thia-1,8,11,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-7-amine.

Molecular Properties

Compound Name10-(4-chlorophenyl)sulfonyl-N-[(4-fluorophenyl)methyl]-5-thia-1,8,11,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-7-amine
PubChem CID18590272
Molecular FormulaC20H13ClFN5O2S2
Molecular Weight473.94 g/mol
Exact Mass473.02
IUPAC Name10-(4-chlorophenyl)sulfonyl-N-[(4-fluorophenyl)methyl]-5-thia-1,8,11,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-7-amine
SMILESO=S(=O)(c1ccc(Cl)cc1)c1nnn2c1nc(NCc1ccc(F)cc1)c1sccc12
InChIInChI=1S/C20H13ClFN5O2S2/c21-13-3-7-15(8-4-13)31(28,29)20-19-24-18(23-11-12-1-5-14(22)6-2-12)17-16(9-10-30-17)27(19)26-25-20/h1-10H,11H2,(H,23,24)
InChIKeyBVAQRDVKQMXLSE-UHFFFAOYSA-N
XLogP4.58
TPSA89.25 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.94
LogP ≤ 54.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 10-(4-chlorophenyl)sulfonyl-N-[(4-fluorophenyl)methyl]-5-thia-1,8,11,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-7-amine 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 10-(4-chlorophenyl)sulfonyl-N-[(4-fluorophenyl)methyl]-5-thia-1,8,11,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-7-amine?
The IUPAC name of 10-(4-chlorophenyl)sulfonyl-N-[(4-fluorophenyl)methyl]-5-thia-1,8,11,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-7-amine (CID 18590272) is 10-(4-chlorophenyl)sulfonyl-N-[(4-fluorophenyl)methyl]-5-thia-1,8,11,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-7-amine.
What is the SMILES notation for 10-(4-chlorophenyl)sulfonyl-N-[(4-fluorophenyl)methyl]-5-thia-1,8,11,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-7-amine?
The canonical SMILES for 10-(4-chlorophenyl)sulfonyl-N-[(4-fluorophenyl)methyl]-5-thia-1,8,11,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-7-amine is O=S(=O)(c1ccc(Cl)cc1)c1nnn2c1nc(NCc1ccc(F)cc1)c1sccc12.
What is the InChIKey of 10-(4-chlorophenyl)sulfonyl-N-[(4-fluorophenyl)methyl]-5-thia-1,8,11,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-7-amine?
The InChIKey is BVAQRDVKQMXLSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H13ClFN5O2S2/c21-13-3-7-15(8-4-13)31(28,29)20-19-24-18(23-11-12-1-5-14(22)6-2-12)17-16(9-10-30-17)27(19)26-25-20/h1-10H,11H2,(H,23,24).
What are the key properties of 10-(4-chlorophenyl)sulfonyl-N-[(4-fluorophenyl)methyl]-5-thia-1,8,11,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-7-amine?
10-(4-chlorophenyl)sulfonyl-N-[(4-fluorophenyl)methyl]-5-thia-1,8,11,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-7-amine has a molecular weight of 473.94 g/mol, XLogP of 4.58, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 10-(4-chlorophenyl)sulfonyl-N-[(4-fluorophenyl)methyl]-5-thia-1,8,11,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-7-amine is sourced from PubChem (CID 18590272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).