N-[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]phenyl]ethenesulfonamide

C19H18N6O3S2 — CID 145360461

IUPACN-[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]phenyl]ethenesulfonamide
SMILESC=CS(=O)(=O)Nc1ccc(Nc2ncc3c(n2)N(C)c2ccsc2C(=O)N3C)cc1
InChIInChI=1S/C19H18N6O3S2/c1-4-30(27,28)23-13-7-5-12(6-8-13)21-19-20-11-15-17(22-19)24(2)14-9-10-29-16(14)18(26)25(15)3/h4-11,23H,1H2,2-3H3,(H,20,21,22)
InChIKeyIMBDGQYCFLJZRM-UHFFFAOYSA-N
MW442.53 g/mol
LogP3.52
Rot. Bonds5

About N-[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]phenyl]ethenesulfonamide

N-[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]phenyl]ethenesulfonamide (PubChem CID 145360461) has the molecular formula C19H18N6O3S2 and a molecular weight of 442.53 g/mol. Its IUPAC name is N-[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]phenyl]ethenesulfonamide.

Molecular Properties

Compound NameN-[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]phenyl]ethenesulfonamide
PubChem CID145360461
Molecular FormulaC19H18N6O3S2
Molecular Weight442.53 g/mol
Exact Mass442.09
IUPAC NameN-[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]phenyl]ethenesulfonamide
SMILESC=CS(=O)(=O)Nc1ccc(Nc2ncc3c(n2)N(C)c2ccsc2C(=O)N3C)cc1
InChIInChI=1S/C19H18N6O3S2/c1-4-30(27,28)23-13-7-5-12(6-8-13)21-19-20-11-15-17(22-19)24(2)14-9-10-29-16(14)18(26)25(15)3/h4-11,23H,1H2,2-3H3,(H,20,21,22)
InChIKeyIMBDGQYCFLJZRM-UHFFFAOYSA-N
XLogP3.52
TPSA107.53 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.53
LogP ≤ 53.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze N-[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]phenyl]ethenesulfonamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[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]phenyl]ethenesulfonamide?
The IUPAC name of N-[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]phenyl]ethenesulfonamide (CID 145360461) is N-[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]phenyl]ethenesulfonamide.
What is the SMILES notation for N-[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]phenyl]ethenesulfonamide?
The canonical SMILES for N-[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]phenyl]ethenesulfonamide is C=CS(=O)(=O)Nc1ccc(Nc2ncc3c(n2)N(C)c2ccsc2C(=O)N3C)cc1.
What is the InChIKey of N-[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]phenyl]ethenesulfonamide?
The InChIKey is IMBDGQYCFLJZRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18N6O3S2/c1-4-30(27,28)23-13-7-5-12(6-8-13)21-19-20-11-15-17(22-19)24(2)14-9-10-29-16(14)18(26)25(15)3/h4-11,23H,1H2,2-3H3,(H,20,21,22).
What are the key properties of N-[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]phenyl]ethenesulfonamide?
N-[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]phenyl]ethenesulfonamide has a molecular weight of 442.53 g/mol, XLogP of 3.52, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[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]phenyl]ethenesulfonamide is sourced from PubChem (CID 145360461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).