12-[(1S,2R,4S)-4-(tert-butylsulfonylmethyl)-2-ethylcyclopentyl]-5-(4-methylphenyl)sulfonyl-1,5,7,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaene

C26H33N5O4S2 — CID 58557157

IUPAC12-[(1S,2R,4S)-4-(tert-butylsulfonylmethyl)-2-ethylcyclopentyl]-5-(4-methylphenyl)sulfonyl-1,5,7,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaene
SMILESCC[C@@H]1C[C@H](CS(=O)(=O)C(C)(C)C)C[C@@H]1c1nnc2cnc3c(ccn3S(=O)(=O)c3ccc(C)cc3)n12
InChIInChI=1S/C26H33N5O4S2/c1-6-19-13-18(16-36(32,33)26(3,4)5)14-21(19)24-29-28-23-15-27-25-22(31(23)24)11-12-30(25)37(34,35)20-9-7-17(2)8-10-20/h7-12,15,18-19,21H,6,13-14,16H2,1-5H3/t18-,19+,21-/m0/s1
InChIKeyAYNPPLAXVWSBCJ-ZVDOUQERSA-N
MW543.72 g/mol
LogP4.36
Rot. Bonds6

About 12-[(1S,2R,4S)-4-(tert-butylsulfonylmethyl)-2-ethylcyclopentyl]-5-(4-methylphenyl)sulfonyl-1,5,7,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaene

12-[(1S,2R,4S)-4-(tert-butylsulfonylmethyl)-2-ethylcyclopentyl]-5-(4-methylphenyl)sulfonyl-1,5,7,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaene (PubChem CID 58557157) has the molecular formula C26H33N5O4S2 and a molecular weight of 543.72 g/mol. Its IUPAC name is 12-[(1S,2R,4S)-4-(tert-butylsulfonylmethyl)-2-ethylcyclopentyl]-5-(4-methylphenyl)sulfonyl-1,5,7,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaene.

Molecular Properties

Compound Name12-[(1S,2R,4S)-4-(tert-butylsulfonylmethyl)-2-ethylcyclopentyl]-5-(4-methylphenyl)sulfonyl-1,5,7,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaene
PubChem CID58557157
Molecular FormulaC26H33N5O4S2
Molecular Weight543.72 g/mol
Exact Mass543.20
IUPAC Name12-[(1S,2R,4S)-4-(tert-butylsulfonylmethyl)-2-ethylcyclopentyl]-5-(4-methylphenyl)sulfonyl-1,5,7,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaene
SMILESCC[C@@H]1C[C@H](CS(=O)(=O)C(C)(C)C)C[C@@H]1c1nnc2cnc3c(ccn3S(=O)(=O)c3ccc(C)cc3)n12
InChIInChI=1S/C26H33N5O4S2/c1-6-19-13-18(16-36(32,33)26(3,4)5)14-21(19)24-29-28-23-15-27-25-22(31(23)24)11-12-30(25)37(34,35)20-9-7-17(2)8-10-20/h7-12,15,18-19,21H,6,13-14,16H2,1-5H3/t18-,19+,21-/m0/s1
InChIKeyAYNPPLAXVWSBCJ-ZVDOUQERSA-N
XLogP4.36
TPSA116.29 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500543.72
LogP ≤ 54.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze 12-[(1S,2R,4S)-4-(tert-butylsulfonylmethyl)-2-ethylcyclopentyl]-5-(4-methylphenyl)sulfonyl-1,5,7,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaene with MolForge

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Related Compounds

6-(3-Cyclopropylsulfonylphenyl)-3-(4-methylsulfonylphenyl)imidazo[1,2-b]pyridazine
CID 118720972
5-(3-Cyclopropylsulfonylphenyl)-3-(4-methylsulfonylphenyl)pyrazolo[1,5-a]pyrimidine
CID 122193263
7-Ethyl-4-[3-(4-ethylsulfonyl-2-fluorophenyl)-4-fluorophenyl]imidazo[4,5-c]pyridazine
CID 90217427
7-Ethyl-4-[4-fluoro-3-(4-methylsulfonylphenyl)phenyl]imidazo[4,5-c]pyridazine
CID 90217984
7-Ethyl-4-[4'-(ethylsulfonyl)-6-fluorobiphenyl-3-yl]-7H-imidazo[4,5-c]pyridazine
CID 90224616
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]benzenesulfonamide
CID 136199050
[8-(4-Methanesulfonyl-phenyl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]-(1-piperidin-4-yl-1H-pyrazol-4-yl)-amine
CID 67481518
6-(3-Methylsulfonylphenyl)-3-(4-methylsulfonylphenyl)imidazo[1,2-b]pyridazine
CID 86276224
3-[3-(4-Methylsulfonylphenyl)imidazo[1,2-b]pyridazin-6-yl]benzenesulfonamide
CID 90670271
N-[3-[3-(4-methylsulfonylphenyl)imidazo[1,2-b]pyridazin-6-yl]phenyl]methanesulfonamide
CID 90670276
N,N-dimethyl-3-[3-(4-methylsulfonylphenyl)imidazo[1,2-b]pyridazin-6-yl]aniline
CID 90670282
3,6-Bis(4-methylsulfonylphenyl)imidazo[1,2-b]pyridazine
CID 90670290

Frequently Asked Questions

What is the IUPAC name of 12-[(1S,2R,4S)-4-(tert-butylsulfonylmethyl)-2-ethylcyclopentyl]-5-(4-methylphenyl)sulfonyl-1,5,7,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaene?
The IUPAC name of 12-[(1S,2R,4S)-4-(tert-butylsulfonylmethyl)-2-ethylcyclopentyl]-5-(4-methylphenyl)sulfonyl-1,5,7,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaene (CID 58557157) is 12-[(1S,2R,4S)-4-(tert-butylsulfonylmethyl)-2-ethylcyclopentyl]-5-(4-methylphenyl)sulfonyl-1,5,7,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaene.
What is the SMILES notation for 12-[(1S,2R,4S)-4-(tert-butylsulfonylmethyl)-2-ethylcyclopentyl]-5-(4-methylphenyl)sulfonyl-1,5,7,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaene?
The canonical SMILES for 12-[(1S,2R,4S)-4-(tert-butylsulfonylmethyl)-2-ethylcyclopentyl]-5-(4-methylphenyl)sulfonyl-1,5,7,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaene is CC[C@@H]1C[C@H](CS(=O)(=O)C(C)(C)C)C[C@@H]1c1nnc2cnc3c(ccn3S(=O)(=O)c3ccc(C)cc3)n12.
What is the InChIKey of 12-[(1S,2R,4S)-4-(tert-butylsulfonylmethyl)-2-ethylcyclopentyl]-5-(4-methylphenyl)sulfonyl-1,5,7,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaene?
The InChIKey is AYNPPLAXVWSBCJ-ZVDOUQERSA-N. The full InChI is InChI=1S/C26H33N5O4S2/c1-6-19-13-18(16-36(32,33)26(3,4)5)14-21(19)24-29-28-23-15-27-25-22(31(23)24)11-12-30(25)37(34,35)20-9-7-17(2)8-10-20/h7-12,15,18-19,21H,6,13-14,16H2,1-5H3/t18-,19+,21-/m0/s1.
What are the key properties of 12-[(1S,2R,4S)-4-(tert-butylsulfonylmethyl)-2-ethylcyclopentyl]-5-(4-methylphenyl)sulfonyl-1,5,7,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaene?
12-[(1S,2R,4S)-4-(tert-butylsulfonylmethyl)-2-ethylcyclopentyl]-5-(4-methylphenyl)sulfonyl-1,5,7,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaene has a molecular weight of 543.72 g/mol, XLogP of 4.36, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 12-[(1S,2R,4S)-4-(tert-butylsulfonylmethyl)-2-ethylcyclopentyl]-5-(4-methylphenyl)sulfonyl-1,5,7,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaene is sourced from PubChem (CID 58557157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).