N-[[4-[[[(3aR,9bS)-7-fluoro-1,3,3a,4,5,9b-hexahydrobenzo[e]indol-2-ylidene]amino]methyl]cyclohexyl]methyl]-2-fluorobenzenesulfonamide

C26H31F2N3O2S — CID 136510591

IUPACN-[[4-[[[(3aR,9bS)-7-fluoro-1,3,3a,4,5,9b-hexahydrobenzo[e]indol-2-ylidene]amino]methyl]cyclohexyl]methyl]-2-fluorobenzenesulfonamide
SMILESO=S(=O)(NCC1CCC(C/N=C2\C[C@H]3c4ccc(F)cc4CC[C@H]3N2)CC1)c1ccccc1F
InChIInChI=1S/C26H31F2N3O2S/c27-20-10-11-21-19(13-20)9-12-24-22(21)14-26(31-24)29-15-17-5-7-18(8-6-17)16-30-34(32,33)25-4-2-1-3-23(25)28/h1-4,10-11,13,17-18,22,24,30H,5-9,12,14-16H2,(H,29,31)/t17?,18?,22-,24+/m0/s1
InChIKeyJJUXDYBWTIQJJF-BYSKWZFGSA-N
MW487.62 g/mol
LogP4.54
Rot. Bonds6

About N-[[4-[[[(3aR,9bS)-7-fluoro-1,3,3a,4,5,9b-hexahydrobenzo[e]indol-2-ylidene]amino]methyl]cyclohexyl]methyl]-2-fluorobenzenesulfonamide

N-[[4-[[[(3aR,9bS)-7-fluoro-1,3,3a,4,5,9b-hexahydrobenzo[e]indol-2-ylidene]amino]methyl]cyclohexyl]methyl]-2-fluorobenzenesulfonamide (PubChem CID 136510591) has the molecular formula C26H31F2N3O2S and a molecular weight of 487.62 g/mol. Its IUPAC name is N-[[4-[[[(3aR,9bS)-7-fluoro-1,3,3a,4,5,9b-hexahydrobenzo[e]indol-2-ylidene]amino]methyl]cyclohexyl]methyl]-2-fluorobenzenesulfonamide.

Molecular Properties

Compound NameN-[[4-[[[(3aR,9bS)-7-fluoro-1,3,3a,4,5,9b-hexahydrobenzo[e]indol-2-ylidene]amino]methyl]cyclohexyl]methyl]-2-fluorobenzenesulfonamide
PubChem CID136510591
Molecular FormulaC26H31F2N3O2S
Molecular Weight487.62 g/mol
Exact Mass487.21
IUPAC NameN-[[4-[[[(3aR,9bS)-7-fluoro-1,3,3a,4,5,9b-hexahydrobenzo[e]indol-2-ylidene]amino]methyl]cyclohexyl]methyl]-2-fluorobenzenesulfonamide
SMILESO=S(=O)(NCC1CCC(C/N=C2\C[C@H]3c4ccc(F)cc4CC[C@H]3N2)CC1)c1ccccc1F
InChIInChI=1S/C26H31F2N3O2S/c27-20-10-11-21-19(13-20)9-12-24-22(21)14-26(31-24)29-15-17-5-7-18(8-6-17)16-30-34(32,33)25-4-2-1-3-23(25)28/h1-4,10-11,13,17-18,22,24,30H,5-9,12,14-16H2,(H,29,31)/t17?,18?,22-,24+/m0/s1
InChIKeyJJUXDYBWTIQJJF-BYSKWZFGSA-N
XLogP4.54
TPSA70.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.62
LogP ≤ 54.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze N-[[4-[[[(3aR,9bS)-7-fluoro-1,3,3a,4,5,9b-hexahydrobenzo[e]indol-2-ylidene]amino]methyl]cyclohexyl]methyl]-2-fluorobenzenesulfonamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[[4-[[[(3aR,9bS)-7-fluoro-1,3,3a,4,5,9b-hexahydrobenzo[e]indol-2-ylidene]amino]methyl]cyclohexyl]methyl]-2-fluorobenzenesulfonamide?
The IUPAC name of N-[[4-[[[(3aR,9bS)-7-fluoro-1,3,3a,4,5,9b-hexahydrobenzo[e]indol-2-ylidene]amino]methyl]cyclohexyl]methyl]-2-fluorobenzenesulfonamide (CID 136510591) is N-[[4-[[[(3aR,9bS)-7-fluoro-1,3,3a,4,5,9b-hexahydrobenzo[e]indol-2-ylidene]amino]methyl]cyclohexyl]methyl]-2-fluorobenzenesulfonamide.
What is the SMILES notation for N-[[4-[[[(3aR,9bS)-7-fluoro-1,3,3a,4,5,9b-hexahydrobenzo[e]indol-2-ylidene]amino]methyl]cyclohexyl]methyl]-2-fluorobenzenesulfonamide?
The canonical SMILES for N-[[4-[[[(3aR,9bS)-7-fluoro-1,3,3a,4,5,9b-hexahydrobenzo[e]indol-2-ylidene]amino]methyl]cyclohexyl]methyl]-2-fluorobenzenesulfonamide is O=S(=O)(NCC1CCC(C/N=C2\C[C@H]3c4ccc(F)cc4CC[C@H]3N2)CC1)c1ccccc1F.
What is the InChIKey of N-[[4-[[[(3aR,9bS)-7-fluoro-1,3,3a,4,5,9b-hexahydrobenzo[e]indol-2-ylidene]amino]methyl]cyclohexyl]methyl]-2-fluorobenzenesulfonamide?
The InChIKey is JJUXDYBWTIQJJF-BYSKWZFGSA-N. The full InChI is InChI=1S/C26H31F2N3O2S/c27-20-10-11-21-19(13-20)9-12-24-22(21)14-26(31-24)29-15-17-5-7-18(8-6-17)16-30-34(32,33)25-4-2-1-3-23(25)28/h1-4,10-11,13,17-18,22,24,30H,5-9,12,14-16H2,(H,29,31)/t17?,18?,22-,24+/m0/s1.
What are the key properties of N-[[4-[[[(3aR,9bS)-7-fluoro-1,3,3a,4,5,9b-hexahydrobenzo[e]indol-2-ylidene]amino]methyl]cyclohexyl]methyl]-2-fluorobenzenesulfonamide?
N-[[4-[[[(3aR,9bS)-7-fluoro-1,3,3a,4,5,9b-hexahydrobenzo[e]indol-2-ylidene]amino]methyl]cyclohexyl]methyl]-2-fluorobenzenesulfonamide has a molecular weight of 487.62 g/mol, XLogP of 4.54, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-[[[(3aR,9bS)-7-fluoro-1,3,3a,4,5,9b-hexahydrobenzo[e]indol-2-ylidene]amino]methyl]cyclohexyl]methyl]-2-fluorobenzenesulfonamide is sourced from PubChem (CID 136510591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).