N-cyclopropyl-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]benzenesulfonamide

C20H20N6O3S2 — CID 137396841

IUPACN-cyclopropyl-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]benzenesulfonamide
SMILESCN1C(=O)c2sccc2N(C)c2nc(Nc3ccc(S(=O)(=O)NC4CC4)cc3)ncc21
InChIInChI=1S/C20H20N6O3S2/c1-25-15-9-10-30-17(15)19(27)26(2)16-11-21-20(23-18(16)25)22-12-5-7-14(8-6-12)31(28,29)24-13-3-4-13/h5-11,13,24H,3-4H2,1-2H3,(H,21,22,23)
InChIKeyDGAQVRUVRMVHMM-UHFFFAOYSA-N
MW456.55 g/mol
LogP3.08
Rot. Bonds5

About N-cyclopropyl-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]benzenesulfonamide

N-cyclopropyl-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]benzenesulfonamide (PubChem CID 137396841) has the molecular formula C20H20N6O3S2 and a molecular weight of 456.55 g/mol. Its IUPAC name is N-cyclopropyl-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]benzenesulfonamide.

Molecular Properties

Compound NameN-cyclopropyl-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]benzenesulfonamide
PubChem CID137396841
Molecular FormulaC20H20N6O3S2
Molecular Weight456.55 g/mol
Exact Mass456.10
IUPAC NameN-cyclopropyl-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]benzenesulfonamide
SMILESCN1C(=O)c2sccc2N(C)c2nc(Nc3ccc(S(=O)(=O)NC4CC4)cc3)ncc21
InChIInChI=1S/C20H20N6O3S2/c1-25-15-9-10-30-17(15)19(27)26(2)16-11-21-20(23-18(16)25)22-12-5-7-14(8-6-12)31(28,29)24-13-3-4-13/h5-11,13,24H,3-4H2,1-2H3,(H,21,22,23)
InChIKeyDGAQVRUVRMVHMM-UHFFFAOYSA-N
XLogP3.08
TPSA107.53 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.55
LogP ≤ 53.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze N-cyclopropyl-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]benzenesulfonamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-cyclopropyl-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]benzenesulfonamide?
The IUPAC name of N-cyclopropyl-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]benzenesulfonamide (CID 137396841) is N-cyclopropyl-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]benzenesulfonamide.
What is the SMILES notation for N-cyclopropyl-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]benzenesulfonamide?
The canonical SMILES for N-cyclopropyl-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]benzenesulfonamide is CN1C(=O)c2sccc2N(C)c2nc(Nc3ccc(S(=O)(=O)NC4CC4)cc3)ncc21.
What is the InChIKey of N-cyclopropyl-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]benzenesulfonamide?
The InChIKey is DGAQVRUVRMVHMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N6O3S2/c1-25-15-9-10-30-17(15)19(27)26(2)16-11-21-20(23-18(16)25)22-12-5-7-14(8-6-12)31(28,29)24-13-3-4-13/h5-11,13,24H,3-4H2,1-2H3,(H,21,22,23).
What are the key properties of N-cyclopropyl-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]benzenesulfonamide?
N-cyclopropyl-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]benzenesulfonamide has a molecular weight of 456.55 g/mol, XLogP of 3.08, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclopropyl-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]benzenesulfonamide is sourced from PubChem (CID 137396841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).