(1S,3R,4S)-3-ethyl-4-[5-(4-methylphenyl)sulfonyl-1,5,7,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl]cyclopentane-1-sulfonic acid

C21H23N5O5S2 — CID 58557517

IUPAC(1S,3R,4S)-3-ethyl-4-[5-(4-methylphenyl)sulfonyl-1,5,7,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl]cyclopentane-1-sulfonic acid
SMILESCC[C@@H]1C[C@H](S(=O)(=O)O)C[C@@H]1c1nnc2cnc3c(ccn3S(=O)(=O)c3ccc(C)cc3)n12
InChIInChI=1S/C21H23N5O5S2/c1-3-14-10-16(33(29,30)31)11-17(14)20-24-23-19-12-22-21-18(26(19)20)8-9-25(21)32(27,28)15-6-4-13(2)5-7-15/h4-9,12,14,16-17H,3,10-11H2,1-2H3,(H,29,30,31)/t14-,16+,17+/m1/s1
InChIKeyPGFPHKTUAHRUFQ-PVAVHDDUSA-N
MW489.58 g/mol
LogP2.78
Rot. Bonds5

About (1S,3R,4S)-3-ethyl-4-[5-(4-methylphenyl)sulfonyl-1,5,7,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl]cyclopentane-1-sulfonic acid

(1S,3R,4S)-3-ethyl-4-[5-(4-methylphenyl)sulfonyl-1,5,7,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl]cyclopentane-1-sulfonic acid (PubChem CID 58557517) has the molecular formula C21H23N5O5S2 and a molecular weight of 489.58 g/mol. Its IUPAC name is (1S,3R,4S)-3-ethyl-4-[5-(4-methylphenyl)sulfonyl-1,5,7,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl]cyclopentane-1-sulfonic acid.

Molecular Properties

Compound Name(1S,3R,4S)-3-ethyl-4-[5-(4-methylphenyl)sulfonyl-1,5,7,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl]cyclopentane-1-sulfonic acid
PubChem CID58557517
Molecular FormulaC21H23N5O5S2
Molecular Weight489.58 g/mol
Exact Mass489.11
IUPAC Name(1S,3R,4S)-3-ethyl-4-[5-(4-methylphenyl)sulfonyl-1,5,7,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl]cyclopentane-1-sulfonic acid
SMILESCC[C@@H]1C[C@H](S(=O)(=O)O)C[C@@H]1c1nnc2cnc3c(ccn3S(=O)(=O)c3ccc(C)cc3)n12
InChIInChI=1S/C21H23N5O5S2/c1-3-14-10-16(33(29,30)31)11-17(14)20-24-23-19-12-22-21-18(26(19)20)8-9-25(21)32(27,28)15-6-4-13(2)5-7-15/h4-9,12,14,16-17H,3,10-11H2,1-2H3,(H,29,30,31)/t14-,16+,17+/m1/s1
InChIKeyPGFPHKTUAHRUFQ-PVAVHDDUSA-N
XLogP2.78
TPSA136.52 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.58
LogP ≤ 52.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Analyze (1S,3R,4S)-3-ethyl-4-[5-(4-methylphenyl)sulfonyl-1,5,7,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl]cyclopentane-1-sulfonic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,3R,4S)-3-ethyl-4-[5-(4-methylphenyl)sulfonyl-1,5,7,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl]cyclopentane-1-sulfonic acid?
The IUPAC name of (1S,3R,4S)-3-ethyl-4-[5-(4-methylphenyl)sulfonyl-1,5,7,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl]cyclopentane-1-sulfonic acid (CID 58557517) is (1S,3R,4S)-3-ethyl-4-[5-(4-methylphenyl)sulfonyl-1,5,7,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl]cyclopentane-1-sulfonic acid.
What is the SMILES notation for (1S,3R,4S)-3-ethyl-4-[5-(4-methylphenyl)sulfonyl-1,5,7,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl]cyclopentane-1-sulfonic acid?
The canonical SMILES for (1S,3R,4S)-3-ethyl-4-[5-(4-methylphenyl)sulfonyl-1,5,7,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl]cyclopentane-1-sulfonic acid is CC[C@@H]1C[C@H](S(=O)(=O)O)C[C@@H]1c1nnc2cnc3c(ccn3S(=O)(=O)c3ccc(C)cc3)n12.
What is the InChIKey of (1S,3R,4S)-3-ethyl-4-[5-(4-methylphenyl)sulfonyl-1,5,7,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl]cyclopentane-1-sulfonic acid?
The InChIKey is PGFPHKTUAHRUFQ-PVAVHDDUSA-N. The full InChI is InChI=1S/C21H23N5O5S2/c1-3-14-10-16(33(29,30)31)11-17(14)20-24-23-19-12-22-21-18(26(19)20)8-9-25(21)32(27,28)15-6-4-13(2)5-7-15/h4-9,12,14,16-17H,3,10-11H2,1-2H3,(H,29,30,31)/t14-,16+,17+/m1/s1.
What are the key properties of (1S,3R,4S)-3-ethyl-4-[5-(4-methylphenyl)sulfonyl-1,5,7,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl]cyclopentane-1-sulfonic acid?
(1S,3R,4S)-3-ethyl-4-[5-(4-methylphenyl)sulfonyl-1,5,7,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl]cyclopentane-1-sulfonic acid has a molecular weight of 489.58 g/mol, XLogP of 2.78, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,3R,4S)-3-ethyl-4-[5-(4-methylphenyl)sulfonyl-1,5,7,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl]cyclopentane-1-sulfonic acid is sourced from PubChem (CID 58557517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).