N-[[4-[[[(3aR,9bS)-1,3,3a,4,5,9b-hexahydrobenzo[e]indol-2-ylidene]amino]methyl]cyclohexyl]methyl]-2,6-difluorobenzenesulfonamide

C26H31F2N3O2S — CID 136656028

IUPACN-[[4-[[[(3aR,9bS)-1,3,3a,4,5,9b-hexahydrobenzo[e]indol-2-ylidene]amino]methyl]cyclohexyl]methyl]-2,6-difluorobenzenesulfonamide
SMILESO=S(=O)(NCC1CCC(C/N=C2\C[C@H]3c4ccccc4CC[C@H]3N2)CC1)c1c(F)cccc1F
InChIInChI=1S/C26H31F2N3O2S/c27-22-6-3-7-23(28)26(22)34(32,33)30-16-18-10-8-17(9-11-18)15-29-25-14-21-20-5-2-1-4-19(20)12-13-24(21)31-25/h1-7,17-18,21,24,30H,8-16H2,(H,29,31)/t17?,18?,21-,24+/m0/s1
InChIKeyJJQLPVWGTKKDRP-QBEJEKAMSA-N
MW487.62 g/mol
LogP4.54
Rot. Bonds6

About N-[[4-[[[(3aR,9bS)-1,3,3a,4,5,9b-hexahydrobenzo[e]indol-2-ylidene]amino]methyl]cyclohexyl]methyl]-2,6-difluorobenzenesulfonamide

N-[[4-[[[(3aR,9bS)-1,3,3a,4,5,9b-hexahydrobenzo[e]indol-2-ylidene]amino]methyl]cyclohexyl]methyl]-2,6-difluorobenzenesulfonamide (PubChem CID 136656028) has the molecular formula C26H31F2N3O2S and a molecular weight of 487.62 g/mol. Its IUPAC name is N-[[4-[[[(3aR,9bS)-1,3,3a,4,5,9b-hexahydrobenzo[e]indol-2-ylidene]amino]methyl]cyclohexyl]methyl]-2,6-difluorobenzenesulfonamide.

Molecular Properties

Compound NameN-[[4-[[[(3aR,9bS)-1,3,3a,4,5,9b-hexahydrobenzo[e]indol-2-ylidene]amino]methyl]cyclohexyl]methyl]-2,6-difluorobenzenesulfonamide
PubChem CID136656028
Molecular FormulaC26H31F2N3O2S
Molecular Weight487.62 g/mol
Exact Mass487.21
IUPAC NameN-[[4-[[[(3aR,9bS)-1,3,3a,4,5,9b-hexahydrobenzo[e]indol-2-ylidene]amino]methyl]cyclohexyl]methyl]-2,6-difluorobenzenesulfonamide
SMILESO=S(=O)(NCC1CCC(C/N=C2\C[C@H]3c4ccccc4CC[C@H]3N2)CC1)c1c(F)cccc1F
InChIInChI=1S/C26H31F2N3O2S/c27-22-6-3-7-23(28)26(22)34(32,33)30-16-18-10-8-17(9-11-18)15-29-25-14-21-20-5-2-1-4-19(20)12-13-24(21)31-25/h1-7,17-18,21,24,30H,8-16H2,(H,29,31)/t17?,18?,21-,24+/m0/s1
InChIKeyJJQLPVWGTKKDRP-QBEJEKAMSA-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)-1,3,3a,4,5,9b-hexahydrobenzo[e]indol-2-ylidene]amino]methyl]cyclohexyl]methyl]-2,6-difluorobenzenesulfonamide with MolForge

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Related Compounds

N-[[4-[(5-azatricyclo[8.4.0.02,6]tetradeca-1(14),10,12-trien-4-ylideneamino)methyl]cyclohexyl]methyl]naphthalene-2-sulfonamide
CID 142026772
N-[[4-[[(7,8-difluoro-1,3,3a,4,5,9b-hexahydrobenzo[e]indol-2-ylidene)amino]methyl]cyclohexyl]methyl]furan-2-sulfonamide
CID 142026713
N-[[4-[[[(3aR,9bS)-7,8-difluoro-1,3,3a,4,5,9b-hexahydrobenzo[e]indol-2-ylidene]amino]methyl]cyclohexyl]methyl]thiophene-2-sulfonamide
CID 136651502
N-[[4-[[(7,8-difluoro-1,3,3a,4,5,9b-hexahydrobenzo[e]indol-2-ylidene)amino]methyl]cyclohexyl]methyl]furan-2-sulfonamide;ethane
CID 142026712
2,6-difluoro-N-[(4-hydroxycyclohexyl)methyl]benzenesulfonamide
CID 106126597
4-[[(2,6-difluorophenyl)sulfonylamino]methyl]cyclohexane-1-carboxylic acid
CID 132971400
N-[[4-[[[(3aR,9bS)-7-methoxy-3a,4,5,9b-tetrahydro-1H-benzo[e]indol-2-yl]amino]methyl]cyclohexyl]methyl]-2-fluorobenzenesulfonamide
CID 59978945
N-[2-(4-phenylpiperazin-1-yl)ethyl]-1,3,3a,4,5,9b-hexahydrobenzo[e]indol-2-imine
CID 152772913
(4aR,10bR)-2,4,4a,5,6,10b-hexahydro-1H-benzo[f]quinolin-3-one
CID 10750589
2,4,4a,5,6,10b-hexahydro-1H-benzo[f]quinolin-3-one
CID 19707357
[4-[[(2-fluorophenyl)sulfonylamino]methyl]cyclohexyl] formate
CID 87901132
N-[(4-bromocyclohexyl)methyl]-2,4,6-trifluorobenzenesulfonamide
CID 106136131

Frequently Asked Questions

What is the IUPAC name of N-[[4-[[[(3aR,9bS)-1,3,3a,4,5,9b-hexahydrobenzo[e]indol-2-ylidene]amino]methyl]cyclohexyl]methyl]-2,6-difluorobenzenesulfonamide?
The IUPAC name of N-[[4-[[[(3aR,9bS)-1,3,3a,4,5,9b-hexahydrobenzo[e]indol-2-ylidene]amino]methyl]cyclohexyl]methyl]-2,6-difluorobenzenesulfonamide (CID 136656028) is N-[[4-[[[(3aR,9bS)-1,3,3a,4,5,9b-hexahydrobenzo[e]indol-2-ylidene]amino]methyl]cyclohexyl]methyl]-2,6-difluorobenzenesulfonamide.
What is the SMILES notation for N-[[4-[[[(3aR,9bS)-1,3,3a,4,5,9b-hexahydrobenzo[e]indol-2-ylidene]amino]methyl]cyclohexyl]methyl]-2,6-difluorobenzenesulfonamide?
The canonical SMILES for N-[[4-[[[(3aR,9bS)-1,3,3a,4,5,9b-hexahydrobenzo[e]indol-2-ylidene]amino]methyl]cyclohexyl]methyl]-2,6-difluorobenzenesulfonamide is O=S(=O)(NCC1CCC(C/N=C2\C[C@H]3c4ccccc4CC[C@H]3N2)CC1)c1c(F)cccc1F.
What is the InChIKey of N-[[4-[[[(3aR,9bS)-1,3,3a,4,5,9b-hexahydrobenzo[e]indol-2-ylidene]amino]methyl]cyclohexyl]methyl]-2,6-difluorobenzenesulfonamide?
The InChIKey is JJQLPVWGTKKDRP-QBEJEKAMSA-N. The full InChI is InChI=1S/C26H31F2N3O2S/c27-22-6-3-7-23(28)26(22)34(32,33)30-16-18-10-8-17(9-11-18)15-29-25-14-21-20-5-2-1-4-19(20)12-13-24(21)31-25/h1-7,17-18,21,24,30H,8-16H2,(H,29,31)/t17?,18?,21-,24+/m0/s1.
What are the key properties of N-[[4-[[[(3aR,9bS)-1,3,3a,4,5,9b-hexahydrobenzo[e]indol-2-ylidene]amino]methyl]cyclohexyl]methyl]-2,6-difluorobenzenesulfonamide?
N-[[4-[[[(3aR,9bS)-1,3,3a,4,5,9b-hexahydrobenzo[e]indol-2-ylidene]amino]methyl]cyclohexyl]methyl]-2,6-difluorobenzenesulfonamide 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)-1,3,3a,4,5,9b-hexahydrobenzo[e]indol-2-ylidene]amino]methyl]cyclohexyl]methyl]-2,6-difluorobenzenesulfonamide is sourced from PubChem (CID 136656028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).