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

C26H32FN3O3S — CID 136500207

IUPACN-[[4-[[[(3aR,9bS)-7-hydroxy-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(O)cc4CC[C@H]3N2)CC1)c1ccccc1F
InChIInChI=1S/C26H32FN3O3S/c27-23-3-1-2-4-25(23)34(32,33)29-16-18-7-5-17(6-8-18)15-28-26-14-22-21-11-10-20(31)13-19(21)9-12-24(22)30-26/h1-4,10-11,13,17-18,22,24,29,31H,5-9,12,14-16H2,(H,28,30)/t17?,18?,22-,24+/m0/s1
InChIKeyQZYPOAXMHUMEHO-BYSKWZFGSA-N
MW485.63 g/mol
LogP4.11
Rot. Bonds6

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

N-[[4-[[[(3aR,9bS)-7-hydroxy-1,3,3a,4,5,9b-hexahydrobenzo[e]indol-2-ylidene]amino]methyl]cyclohexyl]methyl]-2-fluorobenzenesulfonamide (PubChem CID 136500207) has the molecular formula C26H32FN3O3S and a molecular weight of 485.63 g/mol. Its IUPAC name is N-[[4-[[[(3aR,9bS)-7-hydroxy-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-hydroxy-1,3,3a,4,5,9b-hexahydrobenzo[e]indol-2-ylidene]amino]methyl]cyclohexyl]methyl]-2-fluorobenzenesulfonamide
PubChem CID136500207
Molecular FormulaC26H32FN3O3S
Molecular Weight485.63 g/mol
Exact Mass485.21
IUPAC NameN-[[4-[[[(3aR,9bS)-7-hydroxy-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(O)cc4CC[C@H]3N2)CC1)c1ccccc1F
InChIInChI=1S/C26H32FN3O3S/c27-23-3-1-2-4-25(23)34(32,33)29-16-18-7-5-17(6-8-18)15-28-26-14-22-21-11-10-20(31)13-19(21)9-12-24(22)30-26/h1-4,10-11,13,17-18,22,24,29,31H,5-9,12,14-16H2,(H,28,30)/t17?,18?,22-,24+/m0/s1
InChIKeyQZYPOAXMHUMEHO-BYSKWZFGSA-N
XLogP4.11
TPSA90.79 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.63
LogP ≤ 54.11
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze N-[[4-[[[(3aR,9bS)-7-hydroxy-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-hydroxy-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-hydroxy-1,3,3a,4,5,9b-hexahydrobenzo[e]indol-2-ylidene]amino]methyl]cyclohexyl]methyl]-2-fluorobenzenesulfonamide (CID 136500207) is N-[[4-[[[(3aR,9bS)-7-hydroxy-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-hydroxy-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-hydroxy-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(O)cc4CC[C@H]3N2)CC1)c1ccccc1F.
What is the InChIKey of N-[[4-[[[(3aR,9bS)-7-hydroxy-1,3,3a,4,5,9b-hexahydrobenzo[e]indol-2-ylidene]amino]methyl]cyclohexyl]methyl]-2-fluorobenzenesulfonamide?
The InChIKey is QZYPOAXMHUMEHO-BYSKWZFGSA-N. The full InChI is InChI=1S/C26H32FN3O3S/c27-23-3-1-2-4-25(23)34(32,33)29-16-18-7-5-17(6-8-18)15-28-26-14-22-21-11-10-20(31)13-19(21)9-12-24(22)30-26/h1-4,10-11,13,17-18,22,24,29,31H,5-9,12,14-16H2,(H,28,30)/t17?,18?,22-,24+/m0/s1.
What are the key properties of N-[[4-[[[(3aR,9bS)-7-hydroxy-1,3,3a,4,5,9b-hexahydrobenzo[e]indol-2-ylidene]amino]methyl]cyclohexyl]methyl]-2-fluorobenzenesulfonamide?
N-[[4-[[[(3aR,9bS)-7-hydroxy-1,3,3a,4,5,9b-hexahydrobenzo[e]indol-2-ylidene]amino]methyl]cyclohexyl]methyl]-2-fluorobenzenesulfonamide has a molecular weight of 485.63 g/mol, XLogP of 4.11, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-[[[(3aR,9bS)-7-hydroxy-1,3,3a,4,5,9b-hexahydrobenzo[e]indol-2-ylidene]amino]methyl]cyclohexyl]methyl]-2-fluorobenzenesulfonamide is sourced from PubChem (CID 136500207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).