cis-(1R,3S)-3-[4-(3-methylsulfonylphenyl)-1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl]cyclopentan-1-amine

C20H21N5O2S — CID 67361303

IUPACcis-(1R,3S)-3-[4-(3-methylsulfonylphenyl)-1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl]cyclopentan-1-amine
SMILESCS(=O)(=O)c1cccc(-c2cc3c(ncc4cnc([C@H]5CC[C@@H](N)C5)n43)[nH]2)c1
InChIInChI=1S/C20H21N5O2S/c1-28(26,27)16-4-2-3-12(8-16)17-9-18-19(24-17)22-10-15-11-23-20(25(15)18)13-5-6-14(21)7-13/h2-4,8-11,13-14,24H,5-7,21H2,1H3/t13-,14+/m0/s1
InChIKeyJBTMHSPAMSHRKR-UONOGXRCSA-N
MW395.49 g/mol
LogP2.88
Rot. Bonds3

About cis-(1R,3S)-3-[4-(3-methylsulfonylphenyl)-1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl]cyclopentan-1-amine

cis-(1R,3S)-3-[4-(3-methylsulfonylphenyl)-1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl]cyclopentan-1-amine (PubChem CID 67361303) has the molecular formula C20H21N5O2S and a molecular weight of 395.49 g/mol. Its IUPAC name is cis-(1R,3S)-3-[4-(3-methylsulfonylphenyl)-1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl]cyclopentan-1-amine.

Molecular Properties

Compound Namecis-(1R,3S)-3-[4-(3-methylsulfonylphenyl)-1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl]cyclopentan-1-amine
PubChem CID67361303
Molecular FormulaC20H21N5O2S
Molecular Weight395.49 g/mol
Exact Mass395.14
IUPAC Namecis-(1R,3S)-3-[4-(3-methylsulfonylphenyl)-1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl]cyclopentan-1-amine
SMILESCS(=O)(=O)c1cccc(-c2cc3c(ncc4cnc([C@H]5CC[C@@H](N)C5)n43)[nH]2)c1
InChIInChI=1S/C20H21N5O2S/c1-28(26,27)16-4-2-3-12(8-16)17-9-18-19(24-17)22-10-15-11-23-20(25(15)18)13-5-6-14(21)7-13/h2-4,8-11,13-14,24H,5-7,21H2,1H3/t13-,14+/m0/s1
InChIKeyJBTMHSPAMSHRKR-UONOGXRCSA-N
XLogP2.88
TPSA106.14 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.49
LogP ≤ 52.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze cis-(1R,3S)-3-[4-(3-methylsulfonylphenyl)-1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl]cyclopentan-1-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of cis-(1R,3S)-3-[4-(3-methylsulfonylphenyl)-1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl]cyclopentan-1-amine?
The IUPAC name of cis-(1R,3S)-3-[4-(3-methylsulfonylphenyl)-1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl]cyclopentan-1-amine (CID 67361303) is cis-(1R,3S)-3-[4-(3-methylsulfonylphenyl)-1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl]cyclopentan-1-amine.
What is the SMILES notation for cis-(1R,3S)-3-[4-(3-methylsulfonylphenyl)-1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl]cyclopentan-1-amine?
The canonical SMILES for cis-(1R,3S)-3-[4-(3-methylsulfonylphenyl)-1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl]cyclopentan-1-amine is CS(=O)(=O)c1cccc(-c2cc3c(ncc4cnc([C@H]5CC[C@@H](N)C5)n43)[nH]2)c1.
What is the InChIKey of cis-(1R,3S)-3-[4-(3-methylsulfonylphenyl)-1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl]cyclopentan-1-amine?
The InChIKey is JBTMHSPAMSHRKR-UONOGXRCSA-N. The full InChI is InChI=1S/C20H21N5O2S/c1-28(26,27)16-4-2-3-12(8-16)17-9-18-19(24-17)22-10-15-11-23-20(25(15)18)13-5-6-14(21)7-13/h2-4,8-11,13-14,24H,5-7,21H2,1H3/t13-,14+/m0/s1.
What are the key properties of cis-(1R,3S)-3-[4-(3-methylsulfonylphenyl)-1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl]cyclopentan-1-amine?
cis-(1R,3S)-3-[4-(3-methylsulfonylphenyl)-1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl]cyclopentan-1-amine has a molecular weight of 395.49 g/mol, XLogP of 2.88, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(1R,3S)-3-[4-(3-methylsulfonylphenyl)-1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl]cyclopentan-1-amine is sourced from PubChem (CID 67361303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).