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]ethanesulfonamide

C19H20N6O3S2 — CID 137396952

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]ethanesulfonamide
SMILESCCS(=O)(=O)Nc1ccc(Nc2ncc3c(n2)N(C)c2ccsc2C(=O)N3C)cc1
InChIInChI=1S/C19H20N6O3S2/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/h5-11,23H,4H2,1-3H3,(H,20,21,22)
InChIKeyMUOTWSOCPOXZII-UHFFFAOYSA-N
MW444.54 g/mol
LogP3.40
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]ethanesulfonamide

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]ethanesulfonamide (PubChem CID 137396952) has the molecular formula C19H20N6O3S2 and a molecular weight of 444.54 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]ethanesulfonamide.

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]ethanesulfonamide
PubChem CID137396952
Molecular FormulaC19H20N6O3S2
Molecular Weight444.54 g/mol
Exact Mass444.10
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]ethanesulfonamide
SMILESCCS(=O)(=O)Nc1ccc(Nc2ncc3c(n2)N(C)c2ccsc2C(=O)N3C)cc1
InChIInChI=1S/C19H20N6O3S2/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/h5-11,23H,4H2,1-3H3,(H,20,21,22)
InChIKeyMUOTWSOCPOXZII-UHFFFAOYSA-N
XLogP3.40
TPSA107.53 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.54
LogP ≤ 53.40
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]ethanesulfonamide 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]ethanesulfonamide?
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]ethanesulfonamide (CID 137396952) 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]ethanesulfonamide.
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]ethanesulfonamide?
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]ethanesulfonamide is CCS(=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]ethanesulfonamide?
The InChIKey is MUOTWSOCPOXZII-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N6O3S2/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/h5-11,23H,4H2,1-3H3,(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]ethanesulfonamide?
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]ethanesulfonamide has a molecular weight of 444.54 g/mol, XLogP of 3.40, 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]ethanesulfonamide is sourced from PubChem (CID 137396952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).