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

C21H16ClN5O2S2 — CID 18590276

IUPAC10-(4-chlorophenyl)sulfonyl-N-(3,4-dimethylphenyl)-5-thia-1,8,11,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-7-amine
SMILESCc1ccc(Nc2nc3c(S(=O)(=O)c4ccc(Cl)cc4)nnn3c3ccsc23)cc1C
InChIInChI=1S/C21H16ClN5O2S2/c1-12-3-6-15(11-13(12)2)23-19-18-17(9-10-30-18)27-20(24-19)21(25-26-27)31(28,29)16-7-4-14(22)5-8-16/h3-11H,1-2H3,(H,23,24)
InChIKeyHLSFZBLVMMPNQL-UHFFFAOYSA-N
MW469.98 g/mol
LogP5.19
Rot. Bonds4

About 10-(4-chlorophenyl)sulfonyl-N-(3,4-dimethylphenyl)-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-(3,4-dimethylphenyl)-5-thia-1,8,11,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-7-amine (PubChem CID 18590276) has the molecular formula C21H16ClN5O2S2 and a molecular weight of 469.98 g/mol. Its IUPAC name is 10-(4-chlorophenyl)sulfonyl-N-(3,4-dimethylphenyl)-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-(3,4-dimethylphenyl)-5-thia-1,8,11,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-7-amine
PubChem CID18590276
Molecular FormulaC21H16ClN5O2S2
Molecular Weight469.98 g/mol
Exact Mass469.04
IUPAC Name10-(4-chlorophenyl)sulfonyl-N-(3,4-dimethylphenyl)-5-thia-1,8,11,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-7-amine
SMILESCc1ccc(Nc2nc3c(S(=O)(=O)c4ccc(Cl)cc4)nnn3c3ccsc23)cc1C
InChIInChI=1S/C21H16ClN5O2S2/c1-12-3-6-15(11-13(12)2)23-19-18-17(9-10-30-18)27-20(24-19)21(25-26-27)31(28,29)16-7-4-14(22)5-8-16/h3-11H,1-2H3,(H,23,24)
InChIKeyHLSFZBLVMMPNQL-UHFFFAOYSA-N
XLogP5.19
TPSA89.25 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500469.98
LogP ≤ 55.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 10-(4-chlorophenyl)sulfonyl-N-(3,4-dimethylphenyl)-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-(4-chlorophenyl)sulfonyl-N-(3,4-dimethylphenyl)-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-(3,4-dimethylphenyl)-5-thia-1,8,11,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-7-amine (CID 18590276) is 10-(4-chlorophenyl)sulfonyl-N-(3,4-dimethylphenyl)-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-(3,4-dimethylphenyl)-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-(3,4-dimethylphenyl)-5-thia-1,8,11,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-7-amine is Cc1ccc(Nc2nc3c(S(=O)(=O)c4ccc(Cl)cc4)nnn3c3ccsc23)cc1C.
What is the InChIKey of 10-(4-chlorophenyl)sulfonyl-N-(3,4-dimethylphenyl)-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 HLSFZBLVMMPNQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16ClN5O2S2/c1-12-3-6-15(11-13(12)2)23-19-18-17(9-10-30-18)27-20(24-19)21(25-26-27)31(28,29)16-7-4-14(22)5-8-16/h3-11H,1-2H3,(H,23,24).
What are the key properties of 10-(4-chlorophenyl)sulfonyl-N-(3,4-dimethylphenyl)-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-(3,4-dimethylphenyl)-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 469.98 g/mol, XLogP of 5.19, 4 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-(3,4-dimethylphenyl)-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 18590276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).