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]benzenesulfinamide

C20H20N6O2S2 — CID 137396842

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]benzenesulfinamide
SMILESCN1C(=O)c2sccc2N(C)c2nc(Nc3ccc(S(=O)NC4CC4)cc3)ncc21
InChIInChI=1S/C20H20N6O2S2/c1-25-15-9-10-29-17(15)19(27)26(2)16-11-21-20(23-18(16)25)22-12-5-7-14(8-6-12)30(28)24-13-3-4-13/h5-11,13,24H,3-4H2,1-2H3,(H,21,22,23)
InChIKeyTYHFVUYWBQUAMA-UHFFFAOYSA-N
MW440.55 g/mol
LogP3.41
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]benzenesulfinamide

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]benzenesulfinamide (PubChem CID 137396842) has the molecular formula C20H20N6O2S2 and a molecular weight of 440.55 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]benzenesulfinamide.

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]benzenesulfinamide
PubChem CID137396842
Molecular FormulaC20H20N6O2S2
Molecular Weight440.55 g/mol
Exact Mass440.11
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]benzenesulfinamide
SMILESCN1C(=O)c2sccc2N(C)c2nc(Nc3ccc(S(=O)NC4CC4)cc3)ncc21
InChIInChI=1S/C20H20N6O2S2/c1-25-15-9-10-29-17(15)19(27)26(2)16-11-21-20(23-18(16)25)22-12-5-7-14(8-6-12)30(28)24-13-3-4-13/h5-11,13,24H,3-4H2,1-2H3,(H,21,22,23)
InChIKeyTYHFVUYWBQUAMA-UHFFFAOYSA-N
XLogP3.41
TPSA90.46 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.55
LogP ≤ 53.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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]benzenesulfinamide 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]benzenesulfinamide?
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]benzenesulfinamide (CID 137396842) 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]benzenesulfinamide.
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]benzenesulfinamide?
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]benzenesulfinamide is CN1C(=O)c2sccc2N(C)c2nc(Nc3ccc(S(=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]benzenesulfinamide?
The InChIKey is TYHFVUYWBQUAMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N6O2S2/c1-25-15-9-10-29-17(15)19(27)26(2)16-11-21-20(23-18(16)25)22-12-5-7-14(8-6-12)30(28)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]benzenesulfinamide?
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]benzenesulfinamide has a molecular weight of 440.55 g/mol, XLogP of 3.41, 5 rotatable bonds, 2 hydrogen bond donors, and 7 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]benzenesulfinamide is sourced from PubChem (CID 137396842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).