cis-(3R,4S)-3-methyl-4-[5-(4-methylphenyl)sulfonyl-1,5,7,10-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl]cyclopentan-1-one

C21H20N4O3S — CID 86678472

IUPACcis-(3R,4S)-3-methyl-4-[5-(4-methylphenyl)sulfonyl-1,5,7,10-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl]cyclopentan-1-one
SMILESCc1ccc(S(=O)(=O)n2ccc3c2ncc2ncc([C@H]4CC(=O)C[C@H]4C)n23)cc1
InChIInChI=1S/C21H20N4O3S/c1-13-3-5-16(6-4-13)29(27,28)24-8-7-18-21(24)23-12-20-22-11-19(25(18)20)17-10-15(26)9-14(17)2/h3-8,11-12,14,17H,9-10H2,1-2H3/t14-,17+/m1/s1
InChIKeyGMJMPFOXBQFVRJ-PBHICJAKSA-N
MW408.48 g/mol
LogP3.31
Rot. Bonds3

About cis-(3R,4S)-3-methyl-4-[5-(4-methylphenyl)sulfonyl-1,5,7,10-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl]cyclopentan-1-one

cis-(3R,4S)-3-methyl-4-[5-(4-methylphenyl)sulfonyl-1,5,7,10-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl]cyclopentan-1-one (PubChem CID 86678472) has the molecular formula C21H20N4O3S and a molecular weight of 408.48 g/mol. Its IUPAC name is cis-(3R,4S)-3-methyl-4-[5-(4-methylphenyl)sulfonyl-1,5,7,10-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl]cyclopentan-1-one.

Molecular Properties

Compound Namecis-(3R,4S)-3-methyl-4-[5-(4-methylphenyl)sulfonyl-1,5,7,10-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl]cyclopentan-1-one
PubChem CID86678472
Molecular FormulaC21H20N4O3S
Molecular Weight408.48 g/mol
Exact Mass408.13
IUPAC Namecis-(3R,4S)-3-methyl-4-[5-(4-methylphenyl)sulfonyl-1,5,7,10-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl]cyclopentan-1-one
SMILESCc1ccc(S(=O)(=O)n2ccc3c2ncc2ncc([C@H]4CC(=O)C[C@H]4C)n23)cc1
InChIInChI=1S/C21H20N4O3S/c1-13-3-5-16(6-4-13)29(27,28)24-8-7-18-21(24)23-12-20-22-11-19(25(18)20)17-10-15(26)9-14(17)2/h3-8,11-12,14,17H,9-10H2,1-2H3/t14-,17+/m1/s1
InChIKeyGMJMPFOXBQFVRJ-PBHICJAKSA-N
XLogP3.31
TPSA86.33 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.48
LogP ≤ 53.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze cis-(3R,4S)-3-methyl-4-[5-(4-methylphenyl)sulfonyl-1,5,7,10-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl]cyclopentan-1-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of cis-(3R,4S)-3-methyl-4-[5-(4-methylphenyl)sulfonyl-1,5,7,10-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl]cyclopentan-1-one?
The IUPAC name of cis-(3R,4S)-3-methyl-4-[5-(4-methylphenyl)sulfonyl-1,5,7,10-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl]cyclopentan-1-one (CID 86678472) is cis-(3R,4S)-3-methyl-4-[5-(4-methylphenyl)sulfonyl-1,5,7,10-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl]cyclopentan-1-one.
What is the SMILES notation for cis-(3R,4S)-3-methyl-4-[5-(4-methylphenyl)sulfonyl-1,5,7,10-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl]cyclopentan-1-one?
The canonical SMILES for cis-(3R,4S)-3-methyl-4-[5-(4-methylphenyl)sulfonyl-1,5,7,10-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl]cyclopentan-1-one is Cc1ccc(S(=O)(=O)n2ccc3c2ncc2ncc([C@H]4CC(=O)C[C@H]4C)n23)cc1.
What is the InChIKey of cis-(3R,4S)-3-methyl-4-[5-(4-methylphenyl)sulfonyl-1,5,7,10-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl]cyclopentan-1-one?
The InChIKey is GMJMPFOXBQFVRJ-PBHICJAKSA-N. The full InChI is InChI=1S/C21H20N4O3S/c1-13-3-5-16(6-4-13)29(27,28)24-8-7-18-21(24)23-12-20-22-11-19(25(18)20)17-10-15(26)9-14(17)2/h3-8,11-12,14,17H,9-10H2,1-2H3/t14-,17+/m1/s1.
What are the key properties of cis-(3R,4S)-3-methyl-4-[5-(4-methylphenyl)sulfonyl-1,5,7,10-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl]cyclopentan-1-one?
cis-(3R,4S)-3-methyl-4-[5-(4-methylphenyl)sulfonyl-1,5,7,10-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl]cyclopentan-1-one has a molecular weight of 408.48 g/mol, XLogP of 3.31, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(3R,4S)-3-methyl-4-[5-(4-methylphenyl)sulfonyl-1,5,7,10-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl]cyclopentan-1-one is sourced from PubChem (CID 86678472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).