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]methanesulfonamide

C18H18N6O3S2 — CID 137397097

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]methanesulfonamide
SMILESCN1C(=O)c2sccc2N(C)c2nc(Nc3ccc(NS(C)(=O)=O)cc3)ncc21
InChIInChI=1S/C18H18N6O3S2/c1-23-13-8-9-28-15(13)17(25)24(2)14-10-19-18(21-16(14)23)20-11-4-6-12(7-5-11)22-29(3,26)27/h4-10,22H,1-3H3,(H,19,20,21)
InChIKeyDGJGAYIZAHOCHK-UHFFFAOYSA-N
MW430.52 g/mol
LogP3.01
Rot. Bonds4

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]methanesulfonamide

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]methanesulfonamide (PubChem CID 137397097) has the molecular formula C18H18N6O3S2 and a molecular weight of 430.52 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]methanesulfonamide.

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]methanesulfonamide
PubChem CID137397097
Molecular FormulaC18H18N6O3S2
Molecular Weight430.52 g/mol
Exact Mass430.09
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]methanesulfonamide
SMILESCN1C(=O)c2sccc2N(C)c2nc(Nc3ccc(NS(C)(=O)=O)cc3)ncc21
InChIInChI=1S/C18H18N6O3S2/c1-23-13-8-9-28-15(13)17(25)24(2)14-10-19-18(21-16(14)23)20-11-4-6-12(7-5-11)22-29(3,26)27/h4-10,22H,1-3H3,(H,19,20,21)
InChIKeyDGJGAYIZAHOCHK-UHFFFAOYSA-N
XLogP3.01
TPSA107.53 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.52
LogP ≤ 53.01
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]methanesulfonamide 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]methanesulfonamide?
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]methanesulfonamide (CID 137397097) 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]methanesulfonamide.
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]methanesulfonamide?
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]methanesulfonamide is CN1C(=O)c2sccc2N(C)c2nc(Nc3ccc(NS(C)(=O)=O)cc3)ncc21.
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]methanesulfonamide?
The InChIKey is DGJGAYIZAHOCHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N6O3S2/c1-23-13-8-9-28-15(13)17(25)24(2)14-10-19-18(21-16(14)23)20-11-4-6-12(7-5-11)22-29(3,26)27/h4-10,22H,1-3H3,(H,19,20,21).
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]methanesulfonamide?
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]methanesulfonamide has a molecular weight of 430.52 g/mol, XLogP of 3.01, 4 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]methanesulfonamide is sourced from PubChem (CID 137397097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).