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]methanesulfonamide

C13H16N6O2S — CID 137028283

IUPACN-[(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]methanesulfonamide
SMILESCS(=O)(=O)N[C@H]1CC[C@@H](c2nnc3cnc4[nH]ccc4n23)C1
InChIInChI=1S/C13H16N6O2S/c1-22(20,21)18-9-3-2-8(6-9)13-17-16-11-7-15-12-10(19(11)13)4-5-14-12/h4-5,7-9,14,18H,2-3,6H2,1H3/t8-,9+/m1/s1
InChIKeyAGTLXLFIHWOLLP-BDAKNGLRSA-N
MW320.38 g/mol
LogP0.79
Rot. Bonds3

About 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]methanesulfonamide

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]methanesulfonamide (PubChem CID 137028283) has the molecular formula C13H16N6O2S and a molecular weight of 320.38 g/mol. Its IUPAC name is 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]methanesulfonamide.

Molecular Properties

Compound NameN-[(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]methanesulfonamide
PubChem CID137028283
Molecular FormulaC13H16N6O2S
Molecular Weight320.38 g/mol
Exact Mass320.11
IUPAC NameN-[(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]methanesulfonamide
SMILESCS(=O)(=O)N[C@H]1CC[C@@H](c2nnc3cnc4[nH]ccc4n23)C1
InChIInChI=1S/C13H16N6O2S/c1-22(20,21)18-9-3-2-8(6-9)13-17-16-11-7-15-12-10(19(11)13)4-5-14-12/h4-5,7-9,14,18H,2-3,6H2,1H3/t8-,9+/m1/s1
InChIKeyAGTLXLFIHWOLLP-BDAKNGLRSA-N
XLogP0.79
TPSA105.04 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.38
LogP ≤ 50.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 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]methanesulfonamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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]methanesulfonamide?
The IUPAC name of 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]methanesulfonamide (CID 137028283) is 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]methanesulfonamide.
What is the SMILES notation for 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]methanesulfonamide?
The canonical SMILES for 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]methanesulfonamide is CS(=O)(=O)N[C@H]1CC[C@@H](c2nnc3cnc4[nH]ccc4n23)C1.
What is the InChIKey of 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]methanesulfonamide?
The InChIKey is AGTLXLFIHWOLLP-BDAKNGLRSA-N. The full InChI is InChI=1S/C13H16N6O2S/c1-22(20,21)18-9-3-2-8(6-9)13-17-16-11-7-15-12-10(19(11)13)4-5-14-12/h4-5,7-9,14,18H,2-3,6H2,1H3/t8-,9+/m1/s1.
What are the key properties of 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]methanesulfonamide?
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]methanesulfonamide has a molecular weight of 320.38 g/mol, XLogP of 0.79, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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]methanesulfonamide is sourced from PubChem (CID 137028283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).