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

C23H22N4O3S — CID 1083190

IUPAC5-(benzenesulfonyl)-7-cyclopentyl-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)ccc3nc2n1C1CCCC1
InChIInChI=1S/C23H22N4O3S/c1-15-11-12-20-25-22-18(23(28)26(20)14-15)13-19(21(24)27(22)16-7-5-6-8-16)31(29,30)17-9-3-2-4-10-17/h2-4,9-14,16,24H,5-8H2,1H3/b24-21-
InChIKeyBVWZCPYJXDDNAD-FLFQWRMESA-N
MW434.52 g/mol
LogP3.38
Rot. Bonds3

About 5-(benzenesulfonyl)-7-cyclopentyl-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-cyclopentyl-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 1083190) has the molecular formula C23H22N4O3S and a molecular weight of 434.52 g/mol. Its IUPAC name is 5-(benzenesulfonyl)-7-cyclopentyl-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-cyclopentyl-6-imino-13-methyl-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaen-2-one
PubChem CID1083190
Molecular FormulaC23H22N4O3S
Molecular Weight434.52 g/mol
Exact Mass434.14
IUPAC Name5-(benzenesulfonyl)-7-cyclopentyl-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)ccc3nc2n1C1CCCC1
InChIInChI=1S/C23H22N4O3S/c1-15-11-12-20-25-22-18(23(28)26(20)14-15)13-19(21(24)27(22)16-7-5-6-8-16)31(29,30)17-9-3-2-4-10-17/h2-4,9-14,16,24H,5-8H2,1H3/b24-21-
InChIKeyBVWZCPYJXDDNAD-FLFQWRMESA-N
XLogP3.38
TPSA97.29 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.52
LogP ≤ 53.38
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 5-(benzenesulfonyl)-7-cyclopentyl-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-cyclopentyl-6-imino-13-methyl-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaen-2-one (CID 1083190) is 5-(benzenesulfonyl)-7-cyclopentyl-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-cyclopentyl-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-cyclopentyl-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)ccc3nc2n1C1CCCC1.
What is the InChIKey of 5-(benzenesulfonyl)-7-cyclopentyl-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 BVWZCPYJXDDNAD-FLFQWRMESA-N. The full InChI is InChI=1S/C23H22N4O3S/c1-15-11-12-20-25-22-18(23(28)26(20)14-15)13-19(21(24)27(22)16-7-5-6-8-16)31(29,30)17-9-3-2-4-10-17/h2-4,9-14,16,24H,5-8H2,1H3/b24-21-.
What are the key properties of 5-(benzenesulfonyl)-7-cyclopentyl-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-cyclopentyl-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 434.52 g/mol, XLogP of 3.38, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(benzenesulfonyl)-7-cyclopentyl-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 1083190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).