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

C22H15ClN4O4S — CID 3705648

IUPAC5-(4-chlorophenyl)sulfonyl-7-(furan-2-ylmethyl)-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)n3ccccc3nc2n1Cc1ccco1
InChIInChI=1S/C22H15ClN4O4S/c23-14-6-8-16(9-7-14)32(29,30)18-12-17-21(25-19-5-1-2-10-26(19)22(17)28)27(20(18)24)13-15-4-3-11-31-15/h1-12,24H,13H2/b24-20+
InChIKeyBPYQGWMNWOZDOO-HIXSDJFHSA-N
MW466.91 g/mol
LogP3.26
Rot. Bonds4

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

5-(4-chlorophenyl)sulfonyl-7-(furan-2-ylmethyl)-6-imino-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaen-2-one (PubChem CID 3705648) has the molecular formula C22H15ClN4O4S and a molecular weight of 466.91 g/mol. Its IUPAC name is 5-(4-chlorophenyl)sulfonyl-7-(furan-2-ylmethyl)-6-imino-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-7-(furan-2-ylmethyl)-6-imino-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaen-2-one
PubChem CID3705648
Molecular FormulaC22H15ClN4O4S
Molecular Weight466.91 g/mol
Exact Mass466.05
IUPAC Name5-(4-chlorophenyl)sulfonyl-7-(furan-2-ylmethyl)-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)n3ccccc3nc2n1Cc1ccco1
InChIInChI=1S/C22H15ClN4O4S/c23-14-6-8-16(9-7-14)32(29,30)18-12-17-21(25-19-5-1-2-10-26(19)22(17)28)27(20(18)24)13-15-4-3-11-31-15/h1-12,24H,13H2/b24-20+
InChIKeyBPYQGWMNWOZDOO-HIXSDJFHSA-N
XLogP3.26
TPSA110.43 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.91
LogP ≤ 53.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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 5-(4-chlorophenyl)sulfonyl-7-(furan-2-ylmethyl)-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 5-(4-chlorophenyl)sulfonyl-7-(furan-2-ylmethyl)-6-imino-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaen-2-one (CID 3705648) is 5-(4-chlorophenyl)sulfonyl-7-(furan-2-ylmethyl)-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 5-(4-chlorophenyl)sulfonyl-7-(furan-2-ylmethyl)-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 5-(4-chlorophenyl)sulfonyl-7-(furan-2-ylmethyl)-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)n3ccccc3nc2n1Cc1ccco1.
What is the InChIKey of 5-(4-chlorophenyl)sulfonyl-7-(furan-2-ylmethyl)-6-imino-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaen-2-one?
The InChIKey is BPYQGWMNWOZDOO-HIXSDJFHSA-N. The full InChI is InChI=1S/C22H15ClN4O4S/c23-14-6-8-16(9-7-14)32(29,30)18-12-17-21(25-19-5-1-2-10-26(19)22(17)28)27(20(18)24)13-15-4-3-11-31-15/h1-12,24H,13H2/b24-20+.
What are the key properties of 5-(4-chlorophenyl)sulfonyl-7-(furan-2-ylmethyl)-6-imino-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaen-2-one?
5-(4-chlorophenyl)sulfonyl-7-(furan-2-ylmethyl)-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 466.91 g/mol, XLogP of 3.26, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-chlorophenyl)sulfonyl-7-(furan-2-ylmethyl)-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 3705648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).