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

C27H34FN3O3S — CID 136614189

IUPACN-[[4-[[[(3aR,9bS)-7-methoxy-1,3,3a,4,5,9b-hexahydrobenzo[e]indol-2-ylidene]amino]methyl]cyclohexyl]methyl]-2-fluorobenzenesulfonamide
SMILESCOc1ccc2c(c1)CC[C@H]1N/C(=N/CC3CCC(CNS(=O)(=O)c4ccccc4F)CC3)C[C@@H]21
InChIInChI=1S/C27H34FN3O3S/c1-34-21-11-12-22-20(14-21)10-13-25-23(22)15-27(31-25)29-16-18-6-8-19(9-7-18)17-30-35(32,33)26-5-3-2-4-24(26)28/h2-5,11-12,14,18-19,23,25,30H,6-10,13,15-17H2,1H3,(H,29,31)/t18?,19?,23-,25+/m0/s1
InChIKeyUTIVRFVHAVYEJU-MBRKVCQLSA-N
MW499.65 g/mol
LogP4.41
Rot. Bonds7

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

N-[[4-[[[(3aR,9bS)-7-methoxy-1,3,3a,4,5,9b-hexahydrobenzo[e]indol-2-ylidene]amino]methyl]cyclohexyl]methyl]-2-fluorobenzenesulfonamide (PubChem CID 136614189) has the molecular formula C27H34FN3O3S and a molecular weight of 499.65 g/mol. Its IUPAC name is N-[[4-[[[(3aR,9bS)-7-methoxy-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-methoxy-1,3,3a,4,5,9b-hexahydrobenzo[e]indol-2-ylidene]amino]methyl]cyclohexyl]methyl]-2-fluorobenzenesulfonamide
PubChem CID136614189
Molecular FormulaC27H34FN3O3S
Molecular Weight499.65 g/mol
Exact Mass499.23
IUPAC NameN-[[4-[[[(3aR,9bS)-7-methoxy-1,3,3a,4,5,9b-hexahydrobenzo[e]indol-2-ylidene]amino]methyl]cyclohexyl]methyl]-2-fluorobenzenesulfonamide
SMILESCOc1ccc2c(c1)CC[C@H]1N/C(=N/CC3CCC(CNS(=O)(=O)c4ccccc4F)CC3)C[C@@H]21
InChIInChI=1S/C27H34FN3O3S/c1-34-21-11-12-22-20(14-21)10-13-25-23(22)15-27(31-25)29-16-18-6-8-19(9-7-18)17-30-35(32,33)26-5-3-2-4-24(26)28/h2-5,11-12,14,18-19,23,25,30H,6-10,13,15-17H2,1H3,(H,29,31)/t18?,19?,23-,25+/m0/s1
InChIKeyUTIVRFVHAVYEJU-MBRKVCQLSA-N
XLogP4.41
TPSA79.79 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.65
LogP ≤ 54.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze N-[[4-[[[(3aR,9bS)-7-methoxy-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-methoxy-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-methoxy-1,3,3a,4,5,9b-hexahydrobenzo[e]indol-2-ylidene]amino]methyl]cyclohexyl]methyl]-2-fluorobenzenesulfonamide (CID 136614189) is N-[[4-[[[(3aR,9bS)-7-methoxy-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-methoxy-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-methoxy-1,3,3a,4,5,9b-hexahydrobenzo[e]indol-2-ylidene]amino]methyl]cyclohexyl]methyl]-2-fluorobenzenesulfonamide is COc1ccc2c(c1)CC[C@H]1N/C(=N/CC3CCC(CNS(=O)(=O)c4ccccc4F)CC3)C[C@@H]21.
What is the InChIKey of N-[[4-[[[(3aR,9bS)-7-methoxy-1,3,3a,4,5,9b-hexahydrobenzo[e]indol-2-ylidene]amino]methyl]cyclohexyl]methyl]-2-fluorobenzenesulfonamide?
The InChIKey is UTIVRFVHAVYEJU-MBRKVCQLSA-N. The full InChI is InChI=1S/C27H34FN3O3S/c1-34-21-11-12-22-20(14-21)10-13-25-23(22)15-27(31-25)29-16-18-6-8-19(9-7-18)17-30-35(32,33)26-5-3-2-4-24(26)28/h2-5,11-12,14,18-19,23,25,30H,6-10,13,15-17H2,1H3,(H,29,31)/t18?,19?,23-,25+/m0/s1.
What are the key properties of N-[[4-[[[(3aR,9bS)-7-methoxy-1,3,3a,4,5,9b-hexahydrobenzo[e]indol-2-ylidene]amino]methyl]cyclohexyl]methyl]-2-fluorobenzenesulfonamide?
N-[[4-[[[(3aR,9bS)-7-methoxy-1,3,3a,4,5,9b-hexahydrobenzo[e]indol-2-ylidene]amino]methyl]cyclohexyl]methyl]-2-fluorobenzenesulfonamide has a molecular weight of 499.65 g/mol, XLogP of 4.41, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-[[[(3aR,9bS)-7-methoxy-1,3,3a,4,5,9b-hexahydrobenzo[e]indol-2-ylidene]amino]methyl]cyclohexyl]methyl]-2-fluorobenzenesulfonamide is sourced from PubChem (CID 136614189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).