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

C23H18N4O4S — CID 1083213

IUPAC5-(benzenesulfonyl)-7-(furan-2-ylmethyl)-6-imino-13-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)c2ccccc2)cc2c(=O)n3cc(C)ccc3nc2n1Cc1ccco1
InChIInChI=1S/C23H18N4O4S/c1-15-9-10-20-25-22-18(23(28)26(20)13-15)12-19(32(29,30)17-7-3-2-4-8-17)21(24)27(22)14-16-6-5-11-31-16/h2-13,24H,14H2,1H3/b24-21+
InChIKeyMDZXNGSQWBAQAK-DARPEHSRSA-N
MW446.49 g/mol
LogP2.91
Rot. Bonds4

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

5-(benzenesulfonyl)-7-(furan-2-ylmethyl)-6-imino-13-methyl-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaen-2-one (PubChem CID 1083213) has the molecular formula C23H18N4O4S and a molecular weight of 446.49 g/mol. Its IUPAC name is 5-(benzenesulfonyl)-7-(furan-2-ylmethyl)-6-imino-13-methyl-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaen-2-one.

Molecular Properties

Compound Name5-(benzenesulfonyl)-7-(furan-2-ylmethyl)-6-imino-13-methyl-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaen-2-one
PubChem CID1083213
Molecular FormulaC23H18N4O4S
Molecular Weight446.49 g/mol
Exact Mass446.10
IUPAC Name5-(benzenesulfonyl)-7-(furan-2-ylmethyl)-6-imino-13-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)c2ccccc2)cc2c(=O)n3cc(C)ccc3nc2n1Cc1ccco1
InChIInChI=1S/C23H18N4O4S/c1-15-9-10-20-25-22-18(23(28)26(20)13-15)12-19(32(29,30)17-7-3-2-4-8-17)21(24)27(22)14-16-6-5-11-31-16/h2-13,24H,14H2,1H3/b24-21+
InChIKeyMDZXNGSQWBAQAK-DARPEHSRSA-N
XLogP2.91
TPSA110.43 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.49
LogP ≤ 52.91
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-(benzenesulfonyl)-7-(furan-2-ylmethyl)-6-imino-13-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-(benzenesulfonyl)-7-(furan-2-ylmethyl)-6-imino-13-methyl-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaen-2-one (CID 1083213) is 5-(benzenesulfonyl)-7-(furan-2-ylmethyl)-6-imino-13-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-(benzenesulfonyl)-7-(furan-2-ylmethyl)-6-imino-13-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-(benzenesulfonyl)-7-(furan-2-ylmethyl)-6-imino-13-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)c2ccccc2)cc2c(=O)n3cc(C)ccc3nc2n1Cc1ccco1.
What is the InChIKey of 5-(benzenesulfonyl)-7-(furan-2-ylmethyl)-6-imino-13-methyl-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaen-2-one?
The InChIKey is MDZXNGSQWBAQAK-DARPEHSRSA-N. The full InChI is InChI=1S/C23H18N4O4S/c1-15-9-10-20-25-22-18(23(28)26(20)13-15)12-19(32(29,30)17-7-3-2-4-8-17)21(24)27(22)14-16-6-5-11-31-16/h2-13,24H,14H2,1H3/b24-21+.
What are the key properties of 5-(benzenesulfonyl)-7-(furan-2-ylmethyl)-6-imino-13-methyl-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaen-2-one?
5-(benzenesulfonyl)-7-(furan-2-ylmethyl)-6-imino-13-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 446.49 g/mol, XLogP of 2.91, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(benzenesulfonyl)-7-(furan-2-ylmethyl)-6-imino-13-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 1083213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).