11-[(4-chlorophenyl)methylsulfonyl]-4-methyl-2,3,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7-tetraene

C17H17ClN4O2S — CID 90628474

IUPAC11-[(4-chlorophenyl)methylsulfonyl]-4-methyl-2,3,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7-tetraene
SMILESCc1cc2ncc3c(n2n1)CCN(S(=O)(=O)Cc1ccc(Cl)cc1)C3
InChIInChI=1S/C17H17ClN4O2S/c1-12-8-17-19-9-14-10-21(7-6-16(14)22(17)20-12)25(23,24)11-13-2-4-15(18)5-3-13/h2-5,8-9H,6-7,10-11H2,1H3
InChIKeyNKQVVGZNKCLZIL-UHFFFAOYSA-N
MW376.87 g/mol
LogP2.58
Rot. Bonds3

About 11-[(4-chlorophenyl)methylsulfonyl]-4-methyl-2,3,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7-tetraene

11-[(4-chlorophenyl)methylsulfonyl]-4-methyl-2,3,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7-tetraene (PubChem CID 90628474) has the molecular formula C17H17ClN4O2S and a molecular weight of 376.87 g/mol. Its IUPAC name is 11-[(4-chlorophenyl)methylsulfonyl]-4-methyl-2,3,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7-tetraene.

Molecular Properties

Compound Name11-[(4-chlorophenyl)methylsulfonyl]-4-methyl-2,3,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7-tetraene
PubChem CID90628474
Molecular FormulaC17H17ClN4O2S
Molecular Weight376.87 g/mol
Exact Mass376.08
IUPAC Name11-[(4-chlorophenyl)methylsulfonyl]-4-methyl-2,3,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7-tetraene
SMILESCc1cc2ncc3c(n2n1)CCN(S(=O)(=O)Cc1ccc(Cl)cc1)C3
InChIInChI=1S/C17H17ClN4O2S/c1-12-8-17-19-9-14-10-21(7-6-16(14)22(17)20-12)25(23,24)11-13-2-4-15(18)5-3-13/h2-5,8-9H,6-7,10-11H2,1H3
InChIKeyNKQVVGZNKCLZIL-UHFFFAOYSA-N
XLogP2.58
TPSA67.57 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.87
LogP ≤ 52.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 11-[(4-chlorophenyl)methylsulfonyl]-4-methyl-2,3,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7-tetraene?
The IUPAC name of 11-[(4-chlorophenyl)methylsulfonyl]-4-methyl-2,3,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7-tetraene (CID 90628474) is 11-[(4-chlorophenyl)methylsulfonyl]-4-methyl-2,3,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7-tetraene.
What is the SMILES notation for 11-[(4-chlorophenyl)methylsulfonyl]-4-methyl-2,3,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7-tetraene?
The canonical SMILES for 11-[(4-chlorophenyl)methylsulfonyl]-4-methyl-2,3,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7-tetraene is Cc1cc2ncc3c(n2n1)CCN(S(=O)(=O)Cc1ccc(Cl)cc1)C3.
What is the InChIKey of 11-[(4-chlorophenyl)methylsulfonyl]-4-methyl-2,3,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7-tetraene?
The InChIKey is NKQVVGZNKCLZIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17ClN4O2S/c1-12-8-17-19-9-14-10-21(7-6-16(14)22(17)20-12)25(23,24)11-13-2-4-15(18)5-3-13/h2-5,8-9H,6-7,10-11H2,1H3.
What are the key properties of 11-[(4-chlorophenyl)methylsulfonyl]-4-methyl-2,3,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7-tetraene?
11-[(4-chlorophenyl)methylsulfonyl]-4-methyl-2,3,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7-tetraene has a molecular weight of 376.87 g/mol, XLogP of 2.58, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 11-[(4-chlorophenyl)methylsulfonyl]-4-methyl-2,3,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7-tetraene is sourced from PubChem (CID 90628474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).