phenyl 4-[(2,9-dimethyl-8-oxo-6-thia-2,9,12,14-tetrazatricyclo[8.4.0.03,7]tetradeca-1(14),3(7),4,10,12-pentaen-13-yl)amino]benzenesulfonate

C23H19N5O4S2 — CID 145360468

IUPACphenyl 4-[(2,9-dimethyl-8-oxo-6-thia-2,9,12,14-tetrazatricyclo[8.4.0.03,7]tetradeca-1(14),3(7),4,10,12-pentaen-13-yl)amino]benzenesulfonate
SMILESCN1C(=O)c2sccc2N(C)c2nc(Nc3ccc(S(=O)(=O)Oc4ccccc4)cc3)ncc21
InChIInChI=1S/C23H19N5O4S2/c1-27-18-12-13-33-20(18)22(29)28(2)19-14-24-23(26-21(19)27)25-15-8-10-17(11-9-15)34(30,31)32-16-6-4-3-5-7-16/h3-14H,1-2H3,(H,24,25,26)
InChIKeyNZNXRUBGKORUCM-UHFFFAOYSA-N
MW493.57 g/mol
LogP4.41
Rot. Bonds5

About phenyl 4-[(2,9-dimethyl-8-oxo-6-thia-2,9,12,14-tetrazatricyclo[8.4.0.03,7]tetradeca-1(14),3(7),4,10,12-pentaen-13-yl)amino]benzenesulfonate

phenyl 4-[(2,9-dimethyl-8-oxo-6-thia-2,9,12,14-tetrazatricyclo[8.4.0.03,7]tetradeca-1(14),3(7),4,10,12-pentaen-13-yl)amino]benzenesulfonate (PubChem CID 145360468) has the molecular formula C23H19N5O4S2 and a molecular weight of 493.57 g/mol. Its IUPAC name is phenyl 4-[(2,9-dimethyl-8-oxo-6-thia-2,9,12,14-tetrazatricyclo[8.4.0.03,7]tetradeca-1(14),3(7),4,10,12-pentaen-13-yl)amino]benzenesulfonate.

Molecular Properties

Compound Namephenyl 4-[(2,9-dimethyl-8-oxo-6-thia-2,9,12,14-tetrazatricyclo[8.4.0.03,7]tetradeca-1(14),3(7),4,10,12-pentaen-13-yl)amino]benzenesulfonate
PubChem CID145360468
Molecular FormulaC23H19N5O4S2
Molecular Weight493.57 g/mol
Exact Mass493.09
IUPAC Namephenyl 4-[(2,9-dimethyl-8-oxo-6-thia-2,9,12,14-tetrazatricyclo[8.4.0.03,7]tetradeca-1(14),3(7),4,10,12-pentaen-13-yl)amino]benzenesulfonate
SMILESCN1C(=O)c2sccc2N(C)c2nc(Nc3ccc(S(=O)(=O)Oc4ccccc4)cc3)ncc21
InChIInChI=1S/C23H19N5O4S2/c1-27-18-12-13-33-20(18)22(29)28(2)19-14-24-23(26-21(19)27)25-15-8-10-17(11-9-15)34(30,31)32-16-6-4-3-5-7-16/h3-14H,1-2H3,(H,24,25,26)
InChIKeyNZNXRUBGKORUCM-UHFFFAOYSA-N
XLogP4.41
TPSA104.73 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.57
LogP ≤ 54.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Analyze phenyl 4-[(2,9-dimethyl-8-oxo-6-thia-2,9,12,14-tetrazatricyclo[8.4.0.03,7]tetradeca-1(14),3(7),4,10,12-pentaen-13-yl)amino]benzenesulfonate with MolForge

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Frequently Asked Questions

What is the IUPAC name of phenyl 4-[(2,9-dimethyl-8-oxo-6-thia-2,9,12,14-tetrazatricyclo[8.4.0.03,7]tetradeca-1(14),3(7),4,10,12-pentaen-13-yl)amino]benzenesulfonate?
The IUPAC name of phenyl 4-[(2,9-dimethyl-8-oxo-6-thia-2,9,12,14-tetrazatricyclo[8.4.0.03,7]tetradeca-1(14),3(7),4,10,12-pentaen-13-yl)amino]benzenesulfonate (CID 145360468) is phenyl 4-[(2,9-dimethyl-8-oxo-6-thia-2,9,12,14-tetrazatricyclo[8.4.0.03,7]tetradeca-1(14),3(7),4,10,12-pentaen-13-yl)amino]benzenesulfonate.
What is the SMILES notation for phenyl 4-[(2,9-dimethyl-8-oxo-6-thia-2,9,12,14-tetrazatricyclo[8.4.0.03,7]tetradeca-1(14),3(7),4,10,12-pentaen-13-yl)amino]benzenesulfonate?
The canonical SMILES for phenyl 4-[(2,9-dimethyl-8-oxo-6-thia-2,9,12,14-tetrazatricyclo[8.4.0.03,7]tetradeca-1(14),3(7),4,10,12-pentaen-13-yl)amino]benzenesulfonate is CN1C(=O)c2sccc2N(C)c2nc(Nc3ccc(S(=O)(=O)Oc4ccccc4)cc3)ncc21.
What is the InChIKey of phenyl 4-[(2,9-dimethyl-8-oxo-6-thia-2,9,12,14-tetrazatricyclo[8.4.0.03,7]tetradeca-1(14),3(7),4,10,12-pentaen-13-yl)amino]benzenesulfonate?
The InChIKey is NZNXRUBGKORUCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19N5O4S2/c1-27-18-12-13-33-20(18)22(29)28(2)19-14-24-23(26-21(19)27)25-15-8-10-17(11-9-15)34(30,31)32-16-6-4-3-5-7-16/h3-14H,1-2H3,(H,24,25,26).
What are the key properties of phenyl 4-[(2,9-dimethyl-8-oxo-6-thia-2,9,12,14-tetrazatricyclo[8.4.0.03,7]tetradeca-1(14),3(7),4,10,12-pentaen-13-yl)amino]benzenesulfonate?
phenyl 4-[(2,9-dimethyl-8-oxo-6-thia-2,9,12,14-tetrazatricyclo[8.4.0.03,7]tetradeca-1(14),3(7),4,10,12-pentaen-13-yl)amino]benzenesulfonate has a molecular weight of 493.57 g/mol, XLogP of 4.41, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for phenyl 4-[(2,9-dimethyl-8-oxo-6-thia-2,9,12,14-tetrazatricyclo[8.4.0.03,7]tetradeca-1(14),3(7),4,10,12-pentaen-13-yl)amino]benzenesulfonate is sourced from PubChem (CID 145360468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).