12-butylsulfonyl-5-(2-chlorophenyl)-2,6,7,12-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one

C19H21ClN4O3S — CID 53183939

IUPAC12-butylsulfonyl-5-(2-chlorophenyl)-2,6,7,12-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one
SMILESCCCCS(=O)(=O)N1CCc2c(nc3cc(-c4ccccc4Cl)[nH]n3c2=O)C1
InChIInChI=1S/C19H21ClN4O3S/c1-2-3-10-28(26,27)23-9-8-14-17(12-23)21-18-11-16(22-24(18)19(14)25)13-6-4-5-7-15(13)20/h4-7,11,22H,2-3,8-10,12H2,1H3
InChIKeyIMMYCYBQRSAHBN-UHFFFAOYSA-N
MW420.92 g/mol
LogP2.83
Rot. Bonds5

About 12-butylsulfonyl-5-(2-chlorophenyl)-2,6,7,12-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one

12-butylsulfonyl-5-(2-chlorophenyl)-2,6,7,12-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one (PubChem CID 53183939) has the molecular formula C19H21ClN4O3S and a molecular weight of 420.92 g/mol. Its IUPAC name is 12-butylsulfonyl-5-(2-chlorophenyl)-2,6,7,12-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one.

Molecular Properties

Compound Name12-butylsulfonyl-5-(2-chlorophenyl)-2,6,7,12-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one
PubChem CID53183939
Molecular FormulaC19H21ClN4O3S
Molecular Weight420.92 g/mol
Exact Mass420.10
IUPAC Name12-butylsulfonyl-5-(2-chlorophenyl)-2,6,7,12-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one
SMILESCCCCS(=O)(=O)N1CCc2c(nc3cc(-c4ccccc4Cl)[nH]n3c2=O)C1
InChIInChI=1S/C19H21ClN4O3S/c1-2-3-10-28(26,27)23-9-8-14-17(12-23)21-18-11-16(22-24(18)19(14)25)13-6-4-5-7-15(13)20/h4-7,11,22H,2-3,8-10,12H2,1H3
InChIKeyIMMYCYBQRSAHBN-UHFFFAOYSA-N
XLogP2.83
TPSA87.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.92
LogP ≤ 52.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 12-butylsulfonyl-5-(2-chlorophenyl)-2,6,7,12-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one?
The IUPAC name of 12-butylsulfonyl-5-(2-chlorophenyl)-2,6,7,12-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one (CID 53183939) is 12-butylsulfonyl-5-(2-chlorophenyl)-2,6,7,12-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one.
What is the SMILES notation for 12-butylsulfonyl-5-(2-chlorophenyl)-2,6,7,12-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one?
The canonical SMILES for 12-butylsulfonyl-5-(2-chlorophenyl)-2,6,7,12-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one is CCCCS(=O)(=O)N1CCc2c(nc3cc(-c4ccccc4Cl)[nH]n3c2=O)C1.
What is the InChIKey of 12-butylsulfonyl-5-(2-chlorophenyl)-2,6,7,12-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one?
The InChIKey is IMMYCYBQRSAHBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21ClN4O3S/c1-2-3-10-28(26,27)23-9-8-14-17(12-23)21-18-11-16(22-24(18)19(14)25)13-6-4-5-7-15(13)20/h4-7,11,22H,2-3,8-10,12H2,1H3.
What are the key properties of 12-butylsulfonyl-5-(2-chlorophenyl)-2,6,7,12-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one?
12-butylsulfonyl-5-(2-chlorophenyl)-2,6,7,12-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one has a molecular weight of 420.92 g/mol, XLogP of 2.83, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 12-butylsulfonyl-5-(2-chlorophenyl)-2,6,7,12-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one is sourced from PubChem (CID 53183939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).