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

C26H32FN3O2S — CID 149251418

IUPACN-[[4-[[[(3aS,9bR)-7-fluoro-1,3,3a,4,5,9b-hexahydrobenzo[e]indol-2-ylidene]amino]methyl]cyclohexyl]methyl]benzenesulfonamide
SMILESO=S(=O)(NCC1CCC(C/N=C2\C[C@@H]3c4ccc(F)cc4CC[C@@H]3N2)CC1)c1ccccc1
InChIInChI=1S/C26H32FN3O2S/c27-21-11-12-23-20(14-21)10-13-25-24(23)15-26(30-25)28-16-18-6-8-19(9-7-18)17-29-33(31,32)22-4-2-1-3-5-22/h1-5,11-12,14,18-19,24-25,29H,6-10,13,15-17H2,(H,28,30)/t18?,19?,24-,25+/m1/s1
InChIKeyAIWLUOVMKXITRB-ZTHRNYAASA-N
MW469.63 g/mol
LogP4.40
Rot. Bonds6

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

N-[[4-[[[(3aS,9bR)-7-fluoro-1,3,3a,4,5,9b-hexahydrobenzo[e]indol-2-ylidene]amino]methyl]cyclohexyl]methyl]benzenesulfonamide (PubChem CID 149251418) has the molecular formula C26H32FN3O2S and a molecular weight of 469.63 g/mol. Its IUPAC name is N-[[4-[[[(3aS,9bR)-7-fluoro-1,3,3a,4,5,9b-hexahydrobenzo[e]indol-2-ylidene]amino]methyl]cyclohexyl]methyl]benzenesulfonamide.

Molecular Properties

Compound NameN-[[4-[[[(3aS,9bR)-7-fluoro-1,3,3a,4,5,9b-hexahydrobenzo[e]indol-2-ylidene]amino]methyl]cyclohexyl]methyl]benzenesulfonamide
PubChem CID149251418
Molecular FormulaC26H32FN3O2S
Molecular Weight469.63 g/mol
Exact Mass469.22
IUPAC NameN-[[4-[[[(3aS,9bR)-7-fluoro-1,3,3a,4,5,9b-hexahydrobenzo[e]indol-2-ylidene]amino]methyl]cyclohexyl]methyl]benzenesulfonamide
SMILESO=S(=O)(NCC1CCC(C/N=C2\C[C@@H]3c4ccc(F)cc4CC[C@@H]3N2)CC1)c1ccccc1
InChIInChI=1S/C26H32FN3O2S/c27-21-11-12-23-20(14-21)10-13-25-24(23)15-26(30-25)28-16-18-6-8-19(9-7-18)17-29-33(31,32)22-4-2-1-3-5-22/h1-5,11-12,14,18-19,24-25,29H,6-10,13,15-17H2,(H,28,30)/t18?,19?,24-,25+/m1/s1
InChIKeyAIWLUOVMKXITRB-ZTHRNYAASA-N
XLogP4.40
TPSA70.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.63
LogP ≤ 54.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[[4-[[[(3aS,9bR)-7-fluoro-1,3,3a,4,5,9b-hexahydrobenzo[e]indol-2-ylidene]amino]methyl]cyclohexyl]methyl]benzenesulfonamide?
The IUPAC name of N-[[4-[[[(3aS,9bR)-7-fluoro-1,3,3a,4,5,9b-hexahydrobenzo[e]indol-2-ylidene]amino]methyl]cyclohexyl]methyl]benzenesulfonamide (CID 149251418) is N-[[4-[[[(3aS,9bR)-7-fluoro-1,3,3a,4,5,9b-hexahydrobenzo[e]indol-2-ylidene]amino]methyl]cyclohexyl]methyl]benzenesulfonamide.
What is the SMILES notation for N-[[4-[[[(3aS,9bR)-7-fluoro-1,3,3a,4,5,9b-hexahydrobenzo[e]indol-2-ylidene]amino]methyl]cyclohexyl]methyl]benzenesulfonamide?
The canonical SMILES for N-[[4-[[[(3aS,9bR)-7-fluoro-1,3,3a,4,5,9b-hexahydrobenzo[e]indol-2-ylidene]amino]methyl]cyclohexyl]methyl]benzenesulfonamide is O=S(=O)(NCC1CCC(C/N=C2\C[C@@H]3c4ccc(F)cc4CC[C@@H]3N2)CC1)c1ccccc1.
What is the InChIKey of N-[[4-[[[(3aS,9bR)-7-fluoro-1,3,3a,4,5,9b-hexahydrobenzo[e]indol-2-ylidene]amino]methyl]cyclohexyl]methyl]benzenesulfonamide?
The InChIKey is AIWLUOVMKXITRB-ZTHRNYAASA-N. The full InChI is InChI=1S/C26H32FN3O2S/c27-21-11-12-23-20(14-21)10-13-25-24(23)15-26(30-25)28-16-18-6-8-19(9-7-18)17-29-33(31,32)22-4-2-1-3-5-22/h1-5,11-12,14,18-19,24-25,29H,6-10,13,15-17H2,(H,28,30)/t18?,19?,24-,25+/m1/s1.
What are the key properties of N-[[4-[[[(3aS,9bR)-7-fluoro-1,3,3a,4,5,9b-hexahydrobenzo[e]indol-2-ylidene]amino]methyl]cyclohexyl]methyl]benzenesulfonamide?
N-[[4-[[[(3aS,9bR)-7-fluoro-1,3,3a,4,5,9b-hexahydrobenzo[e]indol-2-ylidene]amino]methyl]cyclohexyl]methyl]benzenesulfonamide has a molecular weight of 469.63 g/mol, XLogP of 4.40, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-[[[(3aS,9bR)-7-fluoro-1,3,3a,4,5,9b-hexahydrobenzo[e]indol-2-ylidene]amino]methyl]cyclohexyl]methyl]benzenesulfonamide is sourced from PubChem (CID 149251418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).