4-cyano-N-[(1S,3R)-3-(1,5,7,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl)cyclopentyl]benzenesulfinamide;molecular hydrogen

C19H21N7OS — CID 143912099

IUPAC4-cyano-N-[(1S,3R)-3-(1,5,7,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl)cyclopentyl]benzenesulfinamide;molecular hydrogen
SMILESN#Cc1ccc(S(=O)N[C@H]2CC[C@@H](c3nnc4cnc5[nH]ccc5n34)C2)cc1.[H][H].[H][H]
InChIInChI=1S/C19H17N7OS.2H2/c20-10-12-1-5-15(6-2-12)28(27)25-14-4-3-13(9-14)19-24-23-17-11-22-18-16(26(17)19)7-8-21-18;;/h1-2,5-8,11,13-14,21,25H,3-4,9H2;2*1H/t13-,14+,28?;;/m1../s1
InChIKeyIRYRKNCWESOSTE-HTNQTZRFSA-N
MW395.49 g/mol
LogP2.92
Rot. Bonds4

About 4-cyano-N-[(1S,3R)-3-(1,5,7,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl)cyclopentyl]benzenesulfinamide;molecular hydrogen

4-cyano-N-[(1S,3R)-3-(1,5,7,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl)cyclopentyl]benzenesulfinamide;molecular hydrogen (PubChem CID 143912099) has the molecular formula C19H21N7OS and a molecular weight of 395.49 g/mol. Its IUPAC name is 4-cyano-N-[(1S,3R)-3-(1,5,7,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl)cyclopentyl]benzenesulfinamide;molecular hydrogen.

Molecular Properties

Compound Name4-cyano-N-[(1S,3R)-3-(1,5,7,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl)cyclopentyl]benzenesulfinamide;molecular hydrogen
PubChem CID143912099
Molecular FormulaC19H21N7OS
Molecular Weight395.49 g/mol
Exact Mass395.15
IUPAC Name4-cyano-N-[(1S,3R)-3-(1,5,7,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl)cyclopentyl]benzenesulfinamide;molecular hydrogen
SMILESN#Cc1ccc(S(=O)N[C@H]2CC[C@@H](c3nnc4cnc5[nH]ccc5n34)C2)cc1.[H][H].[H][H]
InChIInChI=1S/C19H17N7OS.2H2/c20-10-12-1-5-15(6-2-12)28(27)25-14-4-3-13(9-14)19-24-23-17-11-22-18-16(26(17)19)7-8-21-18;;/h1-2,5-8,11,13-14,21,25H,3-4,9H2;2*1H/t13-,14+,28?;;/m1../s1
InChIKeyIRYRKNCWESOSTE-HTNQTZRFSA-N
XLogP2.92
TPSA111.76 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.49
LogP ≤ 52.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 4-cyano-N-[(1S,3R)-3-(1,5,7,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl)cyclopentyl]benzenesulfinamide;molecular hydrogen with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-cyano-N-[(1S,3R)-3-(1,5,7,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl)cyclopentyl]benzenesulfinamide;molecular hydrogen?
The IUPAC name of 4-cyano-N-[(1S,3R)-3-(1,5,7,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl)cyclopentyl]benzenesulfinamide;molecular hydrogen (CID 143912099) is 4-cyano-N-[(1S,3R)-3-(1,5,7,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl)cyclopentyl]benzenesulfinamide;molecular hydrogen.
What is the SMILES notation for 4-cyano-N-[(1S,3R)-3-(1,5,7,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl)cyclopentyl]benzenesulfinamide;molecular hydrogen?
The canonical SMILES for 4-cyano-N-[(1S,3R)-3-(1,5,7,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl)cyclopentyl]benzenesulfinamide;molecular hydrogen is N#Cc1ccc(S(=O)N[C@H]2CC[C@@H](c3nnc4cnc5[nH]ccc5n34)C2)cc1.[H][H].[H][H].
What is the InChIKey of 4-cyano-N-[(1S,3R)-3-(1,5,7,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl)cyclopentyl]benzenesulfinamide;molecular hydrogen?
The InChIKey is IRYRKNCWESOSTE-HTNQTZRFSA-N. The full InChI is InChI=1S/C19H17N7OS.2H2/c20-10-12-1-5-15(6-2-12)28(27)25-14-4-3-13(9-14)19-24-23-17-11-22-18-16(26(17)19)7-8-21-18;;/h1-2,5-8,11,13-14,21,25H,3-4,9H2;2*1H/t13-,14+,28?;;/m1../s1.
What are the key properties of 4-cyano-N-[(1S,3R)-3-(1,5,7,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl)cyclopentyl]benzenesulfinamide;molecular hydrogen?
4-cyano-N-[(1S,3R)-3-(1,5,7,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl)cyclopentyl]benzenesulfinamide;molecular hydrogen has a molecular weight of 395.49 g/mol, XLogP of 2.92, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-cyano-N-[(1S,3R)-3-(1,5,7,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl)cyclopentyl]benzenesulfinamide;molecular hydrogen is sourced from PubChem (CID 143912099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).