10-(2,5-dimethylphenyl)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

C22H18FN5O2S2 — CID 20901219

IUPAC10-(2,5-dimethylphenyl)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
SMILESCc1ccc(C)c(S(=O)(=O)c2nnn3c2nc(NCc2ccc(F)cc2)c2sccc23)c1
InChIInChI=1S/C22H18FN5O2S2/c1-13-3-4-14(2)18(11-13)32(29,30)22-21-25-20(24-12-15-5-7-16(23)8-6-15)19-17(9-10-31-19)28(21)27-26-22/h3-11H,12H2,1-2H3,(H,24,25)
InChIKeySWCQKHRBUMYDGT-UHFFFAOYSA-N
MW467.55 g/mol
LogP4.54
Rot. Bonds5

About 10-(2,5-dimethylphenyl)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-(2,5-dimethylphenyl)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 20901219) has the molecular formula C22H18FN5O2S2 and a molecular weight of 467.55 g/mol. Its IUPAC name is 10-(2,5-dimethylphenyl)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-(2,5-dimethylphenyl)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 CID20901219
Molecular FormulaC22H18FN5O2S2
Molecular Weight467.55 g/mol
Exact Mass467.09
IUPAC Name10-(2,5-dimethylphenyl)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
SMILESCc1ccc(C)c(S(=O)(=O)c2nnn3c2nc(NCc2ccc(F)cc2)c2sccc23)c1
InChIInChI=1S/C22H18FN5O2S2/c1-13-3-4-14(2)18(11-13)32(29,30)22-21-25-20(24-12-15-5-7-16(23)8-6-15)19-17(9-10-31-19)28(21)27-26-22/h3-11H,12H2,1-2H3,(H,24,25)
InChIKeySWCQKHRBUMYDGT-UHFFFAOYSA-N
XLogP4.54
TPSA89.25 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.55
LogP ≤ 54.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 10-(2,5-dimethylphenyl)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

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Frequently Asked Questions

What is the IUPAC name of 10-(2,5-dimethylphenyl)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-(2,5-dimethylphenyl)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 20901219) is 10-(2,5-dimethylphenyl)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-(2,5-dimethylphenyl)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-(2,5-dimethylphenyl)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 Cc1ccc(C)c(S(=O)(=O)c2nnn3c2nc(NCc2ccc(F)cc2)c2sccc23)c1.
What is the InChIKey of 10-(2,5-dimethylphenyl)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 SWCQKHRBUMYDGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18FN5O2S2/c1-13-3-4-14(2)18(11-13)32(29,30)22-21-25-20(24-12-15-5-7-16(23)8-6-15)19-17(9-10-31-19)28(21)27-26-22/h3-11H,12H2,1-2H3,(H,24,25).
What are the key properties of 10-(2,5-dimethylphenyl)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-(2,5-dimethylphenyl)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 467.55 g/mol, XLogP of 4.54, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 10-(2,5-dimethylphenyl)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 20901219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).