2-(2-chloro-4-methylsulfonylphenyl)-7-heptan-4-yl-10-methyl-2,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene

C24H30ClN3O2S — CID 11306515

IUPAC2-(2-chloro-4-methylsulfonylphenyl)-7-heptan-4-yl-10-methyl-2,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene
SMILESCCCC(CCC)N1CCc2cn(-c3ccc(S(C)(=O)=O)cc3Cl)c3nc(C)cc1c23
InChIInChI=1S/C24H30ClN3O2S/c1-5-7-18(8-6-2)27-12-11-17-15-28(24-23(17)22(27)13-16(3)26-24)21-10-9-19(14-20(21)25)31(4,29)30/h9-10,13-15,18H,5-8,11-12H2,1-4H3
InChIKeyQEJFIWGXHHJEEF-UHFFFAOYSA-N
MW460.04 g/mol
LogP5.72
Rot. Bonds7

About 2-(2-chloro-4-methylsulfonylphenyl)-7-heptan-4-yl-10-methyl-2,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene

2-(2-chloro-4-methylsulfonylphenyl)-7-heptan-4-yl-10-methyl-2,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene (PubChem CID 11306515) has the molecular formula C24H30ClN3O2S and a molecular weight of 460.04 g/mol. Its IUPAC name is 2-(2-chloro-4-methylsulfonylphenyl)-7-heptan-4-yl-10-methyl-2,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene.

Molecular Properties

Compound Name2-(2-chloro-4-methylsulfonylphenyl)-7-heptan-4-yl-10-methyl-2,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene
PubChem CID11306515
Molecular FormulaC24H30ClN3O2S
Molecular Weight460.04 g/mol
Exact Mass459.17
IUPAC Name2-(2-chloro-4-methylsulfonylphenyl)-7-heptan-4-yl-10-methyl-2,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene
SMILESCCCC(CCC)N1CCc2cn(-c3ccc(S(C)(=O)=O)cc3Cl)c3nc(C)cc1c23
InChIInChI=1S/C24H30ClN3O2S/c1-5-7-18(8-6-2)27-12-11-17-15-28(24-23(17)22(27)13-16(3)26-24)21-10-9-19(14-20(21)25)31(4,29)30/h9-10,13-15,18H,5-8,11-12H2,1-4H3
InChIKeyQEJFIWGXHHJEEF-UHFFFAOYSA-N
XLogP5.72
TPSA55.20 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500460.04
LogP ≤ 55.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(2-chloro-4-methylsulfonylphenyl)-7-heptan-4-yl-10-methyl-2,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene?
The IUPAC name of 2-(2-chloro-4-methylsulfonylphenyl)-7-heptan-4-yl-10-methyl-2,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene (CID 11306515) is 2-(2-chloro-4-methylsulfonylphenyl)-7-heptan-4-yl-10-methyl-2,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene.
What is the SMILES notation for 2-(2-chloro-4-methylsulfonylphenyl)-7-heptan-4-yl-10-methyl-2,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene?
The canonical SMILES for 2-(2-chloro-4-methylsulfonylphenyl)-7-heptan-4-yl-10-methyl-2,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene is CCCC(CCC)N1CCc2cn(-c3ccc(S(C)(=O)=O)cc3Cl)c3nc(C)cc1c23.
What is the InChIKey of 2-(2-chloro-4-methylsulfonylphenyl)-7-heptan-4-yl-10-methyl-2,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene?
The InChIKey is QEJFIWGXHHJEEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30ClN3O2S/c1-5-7-18(8-6-2)27-12-11-17-15-28(24-23(17)22(27)13-16(3)26-24)21-10-9-19(14-20(21)25)31(4,29)30/h9-10,13-15,18H,5-8,11-12H2,1-4H3.
What are the key properties of 2-(2-chloro-4-methylsulfonylphenyl)-7-heptan-4-yl-10-methyl-2,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene?
2-(2-chloro-4-methylsulfonylphenyl)-7-heptan-4-yl-10-methyl-2,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene has a molecular weight of 460.04 g/mol, XLogP of 5.72, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-chloro-4-methylsulfonylphenyl)-7-heptan-4-yl-10-methyl-2,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene is sourced from PubChem (CID 11306515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).