3,4,5-trifluoro-N-[(1S,3R)-3-[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]cyclopentyl]benzenesulfonamide

C25H21F3N6O4S2 — CID 118481317

IUPAC3,4,5-trifluoro-N-[(1S,3R)-3-[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]cyclopentyl]benzenesulfonamide
SMILESCc1ccc(S(=O)(=O)n2ccc3c2ncc2nnc([C@@H]4CC[C@H](NS(=O)(=O)c5cc(F)c(F)c(F)c5)C4)n23)cc1
InChIInChI=1S/C25H21F3N6O4S2/c1-14-2-6-17(7-3-14)40(37,38)33-9-8-21-25(33)29-13-22-30-31-24(34(21)22)15-4-5-16(10-15)32-39(35,36)18-11-19(26)23(28)20(27)12-18/h2-3,6-9,11-13,15-16,32H,4-5,10H2,1H3/t15-,16+/m1/s1
InChIKeyPFIXEEISSHCKCY-CVEARBPZSA-N
MW590.61 g/mol
LogP3.66
Rot. Bonds6

About 3,4,5-trifluoro-N-[(1S,3R)-3-[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]cyclopentyl]benzenesulfonamide

3,4,5-trifluoro-N-[(1S,3R)-3-[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]cyclopentyl]benzenesulfonamide (PubChem CID 118481317) has the molecular formula C25H21F3N6O4S2 and a molecular weight of 590.61 g/mol. Its IUPAC name is 3,4,5-trifluoro-N-[(1S,3R)-3-[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]cyclopentyl]benzenesulfonamide.

Molecular Properties

Compound Name3,4,5-trifluoro-N-[(1S,3R)-3-[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]cyclopentyl]benzenesulfonamide
PubChem CID118481317
Molecular FormulaC25H21F3N6O4S2
Molecular Weight590.61 g/mol
Exact Mass590.10
IUPAC Name3,4,5-trifluoro-N-[(1S,3R)-3-[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]cyclopentyl]benzenesulfonamide
SMILESCc1ccc(S(=O)(=O)n2ccc3c2ncc2nnc([C@@H]4CC[C@H](NS(=O)(=O)c5cc(F)c(F)c(F)c5)C4)n23)cc1
InChIInChI=1S/C25H21F3N6O4S2/c1-14-2-6-17(7-3-14)40(37,38)33-9-8-21-25(33)29-13-22-30-31-24(34(21)22)15-4-5-16(10-15)32-39(35,36)18-11-19(26)23(28)20(27)12-18/h2-3,6-9,11-13,15-16,32H,4-5,10H2,1H3/t15-,16+/m1/s1
InChIKeyPFIXEEISSHCKCY-CVEARBPZSA-N
XLogP3.66
TPSA128.32 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500590.61
LogP ≤ 53.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

Analyze 3,4,5-trifluoro-N-[(1S,3R)-3-[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]cyclopentyl]benzenesulfonamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3,4,5-trifluoro-N-[(1S,3R)-3-[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]cyclopentyl]benzenesulfonamide?
The IUPAC name of 3,4,5-trifluoro-N-[(1S,3R)-3-[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]cyclopentyl]benzenesulfonamide (CID 118481317) is 3,4,5-trifluoro-N-[(1S,3R)-3-[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]cyclopentyl]benzenesulfonamide.
What is the SMILES notation for 3,4,5-trifluoro-N-[(1S,3R)-3-[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]cyclopentyl]benzenesulfonamide?
The canonical SMILES for 3,4,5-trifluoro-N-[(1S,3R)-3-[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]cyclopentyl]benzenesulfonamide is Cc1ccc(S(=O)(=O)n2ccc3c2ncc2nnc([C@@H]4CC[C@H](NS(=O)(=O)c5cc(F)c(F)c(F)c5)C4)n23)cc1.
What is the InChIKey of 3,4,5-trifluoro-N-[(1S,3R)-3-[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]cyclopentyl]benzenesulfonamide?
The InChIKey is PFIXEEISSHCKCY-CVEARBPZSA-N. The full InChI is InChI=1S/C25H21F3N6O4S2/c1-14-2-6-17(7-3-14)40(37,38)33-9-8-21-25(33)29-13-22-30-31-24(34(21)22)15-4-5-16(10-15)32-39(35,36)18-11-19(26)23(28)20(27)12-18/h2-3,6-9,11-13,15-16,32H,4-5,10H2,1H3/t15-,16+/m1/s1.
What are the key properties of 3,4,5-trifluoro-N-[(1S,3R)-3-[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]cyclopentyl]benzenesulfonamide?
3,4,5-trifluoro-N-[(1S,3R)-3-[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]cyclopentyl]benzenesulfonamide has a molecular weight of 590.61 g/mol, XLogP of 3.66, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4,5-trifluoro-N-[(1S,3R)-3-[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]cyclopentyl]benzenesulfonamide is sourced from PubChem (CID 118481317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).