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

C18H13ClN4O3S — CID 664832

IUPAC5-(4-chlorophenyl)sulfonyl-6-imino-7-methyl-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
InChIInChI=1S/C18H13ClN4O3S/c1-22-16(20)14(27(25,26)12-7-5-11(19)6-8-12)10-13-17(22)21-15-4-2-3-9-23(15)18(13)24/h2-10,20H,1H3/b20-16-
InChIKeyIZHJVWMLZYDCAE-SILNSSARSA-N
MW400.85 g/mol
LogP2.15
Rot. Bonds2

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

5-(4-chlorophenyl)sulfonyl-6-imino-7-methyl-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaen-2-one (PubChem CID 664832) has the molecular formula C18H13ClN4O3S and a molecular weight of 400.85 g/mol. Its IUPAC name is 5-(4-chlorophenyl)sulfonyl-6-imino-7-methyl-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaen-2-one.

Molecular Properties

Compound Name5-(4-chlorophenyl)sulfonyl-6-imino-7-methyl-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaen-2-one
PubChem CID664832
Molecular FormulaC18H13ClN4O3S
Molecular Weight400.85 g/mol
Exact Mass400.04
IUPAC Name5-(4-chlorophenyl)sulfonyl-6-imino-7-methyl-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
InChIInChI=1S/C18H13ClN4O3S/c1-22-16(20)14(27(25,26)12-7-5-11(19)6-8-12)10-13-17(22)21-15-4-2-3-9-23(15)18(13)24/h2-10,20H,1H3/b20-16-
InChIKeyIZHJVWMLZYDCAE-SILNSSARSA-N
XLogP2.15
TPSA97.29 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.85
LogP ≤ 52.15
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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Related Compounds

5-(4-chlorophenyl)sulfonyl-7-hexyl-6-imino-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaen-2-one
CID 3368680
5-(4-chlorophenyl)sulfonyl-7-(3-ethoxypropyl)-6-imino-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaen-2-one
CID 2940345
7-ethyl-5-(4-fluorophenyl)sulfonyl-6-imino-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaen-2-one
CID 664737
5-(benzenesulfonyl)-7-butan-2-yl-6-imino-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaen-2-one
CID 3153554
5-(benzenesulfonyl)-7-[(2S)-butan-2-yl]-6-imino-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaen-2-one
CID 1083225
5-(4-chlorophenyl)sulfonyl-6-imino-7-(3-methoxypropyl)-11-methyl-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaen-2-one
CID 3744526
5-(4-chlorophenyl)sulfonyl-7-hexyl-6-imino-13-methyl-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaen-2-one
CID 3371461
5-(4-chlorophenyl)sulfonyl-6-imino-13-methyl-7-(3-propan-2-yloxypropyl)-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaen-2-one
CID 4042684
N-cyclopentyl-6-imino-7-methyl-2-oxo-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxamide
CID 936225
6-imino-7-methyl-2-oxo-N-prop-2-enyl-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxamide
CID 3300032
7-benzyl-5-(4-fluorophenyl)sulfonyl-6-imino-11-methyl-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaen-2-one
CID 3727688
6-imino-7-methyl-N-octyl-2-oxo-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxamide
CID 18822315

Frequently Asked Questions

What is the IUPAC name of 5-(4-chlorophenyl)sulfonyl-6-imino-7-methyl-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaen-2-one?
The IUPAC name of 5-(4-chlorophenyl)sulfonyl-6-imino-7-methyl-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaen-2-one (CID 664832) is 5-(4-chlorophenyl)sulfonyl-6-imino-7-methyl-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 5-(4-chlorophenyl)sulfonyl-6-imino-7-methyl-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaen-2-one?
The canonical SMILES for 5-(4-chlorophenyl)sulfonyl-6-imino-7-methyl-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.
What is the InChIKey of 5-(4-chlorophenyl)sulfonyl-6-imino-7-methyl-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaen-2-one?
The InChIKey is IZHJVWMLZYDCAE-SILNSSARSA-N. The full InChI is InChI=1S/C18H13ClN4O3S/c1-22-16(20)14(27(25,26)12-7-5-11(19)6-8-12)10-13-17(22)21-15-4-2-3-9-23(15)18(13)24/h2-10,20H,1H3/b20-16-.
What are the key properties of 5-(4-chlorophenyl)sulfonyl-6-imino-7-methyl-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaen-2-one?
5-(4-chlorophenyl)sulfonyl-6-imino-7-methyl-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaen-2-one has a molecular weight of 400.85 g/mol, XLogP of 2.15, 2 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-chlorophenyl)sulfonyl-6-imino-7-methyl-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaen-2-one is sourced from PubChem (CID 664832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).