7-butan-2-yl-5-(4-chlorophenyl)sulfonyl-6-imino-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaen-2-one

C21H19ClN4O3S — CID 3153553

IUPAC7-butan-2-yl-5-(4-chlorophenyl)sulfonyl-6-imino-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaen-2-one
SMILES[H]/N=c1/c(S(=O)(=O)c2ccc(Cl)cc2)cc2c(=O)n3ccccc3nc2n1C(C)CC
InChIInChI=1S/C21H19ClN4O3S/c1-3-13(2)26-19(23)17(30(28,29)15-9-7-14(22)8-10-15)12-16-20(26)24-18-6-4-5-11-25(18)21(16)27/h4-13,23H,3H2,1-2H3/b23-19-
InChIKeyFOBYVWQBFGEOAL-NMWGTECJSA-N
MW442.93 g/mol
LogP3.59
Rot. Bonds4

About 7-butan-2-yl-5-(4-chlorophenyl)sulfonyl-6-imino-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaen-2-one

7-butan-2-yl-5-(4-chlorophenyl)sulfonyl-6-imino-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaen-2-one (PubChem CID 3153553) has the molecular formula C21H19ClN4O3S and a molecular weight of 442.93 g/mol. Its IUPAC name is 7-butan-2-yl-5-(4-chlorophenyl)sulfonyl-6-imino-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaen-2-one.

Molecular Properties

Compound Name7-butan-2-yl-5-(4-chlorophenyl)sulfonyl-6-imino-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaen-2-one
PubChem CID3153553
Molecular FormulaC21H19ClN4O3S
Molecular Weight442.93 g/mol
Exact Mass442.09
IUPAC Name7-butan-2-yl-5-(4-chlorophenyl)sulfonyl-6-imino-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaen-2-one
SMILES[H]/N=c1/c(S(=O)(=O)c2ccc(Cl)cc2)cc2c(=O)n3ccccc3nc2n1C(C)CC
InChIInChI=1S/C21H19ClN4O3S/c1-3-13(2)26-19(23)17(30(28,29)15-9-7-14(22)8-10-15)12-16-20(26)24-18-6-4-5-11-25(18)21(16)27/h4-13,23H,3H2,1-2H3/b23-19-
InChIKeyFOBYVWQBFGEOAL-NMWGTECJSA-N
XLogP3.59
TPSA97.29 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.93
LogP ≤ 53.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 7-butan-2-yl-5-(4-chlorophenyl)sulfonyl-6-imino-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaen-2-one?
The IUPAC name of 7-butan-2-yl-5-(4-chlorophenyl)sulfonyl-6-imino-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaen-2-one (CID 3153553) is 7-butan-2-yl-5-(4-chlorophenyl)sulfonyl-6-imino-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaen-2-one.
What is the SMILES notation for 7-butan-2-yl-5-(4-chlorophenyl)sulfonyl-6-imino-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaen-2-one?
The canonical SMILES for 7-butan-2-yl-5-(4-chlorophenyl)sulfonyl-6-imino-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaen-2-one is [H]/N=c1/c(S(=O)(=O)c2ccc(Cl)cc2)cc2c(=O)n3ccccc3nc2n1C(C)CC.
What is the InChIKey of 7-butan-2-yl-5-(4-chlorophenyl)sulfonyl-6-imino-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaen-2-one?
The InChIKey is FOBYVWQBFGEOAL-NMWGTECJSA-N. The full InChI is InChI=1S/C21H19ClN4O3S/c1-3-13(2)26-19(23)17(30(28,29)15-9-7-14(22)8-10-15)12-16-20(26)24-18-6-4-5-11-25(18)21(16)27/h4-13,23H,3H2,1-2H3/b23-19-.
What are the key properties of 7-butan-2-yl-5-(4-chlorophenyl)sulfonyl-6-imino-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaen-2-one?
7-butan-2-yl-5-(4-chlorophenyl)sulfonyl-6-imino-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaen-2-one has a molecular weight of 442.93 g/mol, XLogP of 3.59, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-butan-2-yl-5-(4-chlorophenyl)sulfonyl-6-imino-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaen-2-one is sourced from PubChem (CID 3153553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).