N-[[4-[[[(3aR,9bS)-7,8-difluoro-1,3,3a,4,5,9b-hexahydrobenzo[e]indol-2-ylidene]amino]methyl]cyclohexyl]methyl]-2-fluorobenzenesulfonamide

C26H30F3N3O2S — CID 136628095

IUPACN-[[4-[[[(3aR,9bS)-7,8-difluoro-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]3c4cc(F)c(F)cc4CC[C@H]3N2)CC1)c1ccccc1F
InChIInChI=1S/C26H30F3N3O2S/c27-21-3-1-2-4-25(21)35(33,34)31-15-17-7-5-16(6-8-17)14-30-26-13-20-19-12-23(29)22(28)11-18(19)9-10-24(20)32-26/h1-4,11-12,16-17,20,24,31H,5-10,13-15H2,(H,30,32)/t16?,17?,20-,24+/m0/s1
InChIKeyAZKJHYRYNKBPQQ-AXSXPWBOSA-N
MW505.61 g/mol
LogP4.68
Rot. Bonds6

About N-[[4-[[[(3aR,9bS)-7,8-difluoro-1,3,3a,4,5,9b-hexahydrobenzo[e]indol-2-ylidene]amino]methyl]cyclohexyl]methyl]-2-fluorobenzenesulfonamide

N-[[4-[[[(3aR,9bS)-7,8-difluoro-1,3,3a,4,5,9b-hexahydrobenzo[e]indol-2-ylidene]amino]methyl]cyclohexyl]methyl]-2-fluorobenzenesulfonamide (PubChem CID 136628095) has the molecular formula C26H30F3N3O2S and a molecular weight of 505.61 g/mol. Its IUPAC name is N-[[4-[[[(3aR,9bS)-7,8-difluoro-1,3,3a,4,5,9b-hexahydrobenzo[e]indol-2-ylidene]amino]methyl]cyclohexyl]methyl]-2-fluorobenzenesulfonamide.

Molecular Properties

Compound NameN-[[4-[[[(3aR,9bS)-7,8-difluoro-1,3,3a,4,5,9b-hexahydrobenzo[e]indol-2-ylidene]amino]methyl]cyclohexyl]methyl]-2-fluorobenzenesulfonamide
PubChem CID136628095
Molecular FormulaC26H30F3N3O2S
Molecular Weight505.61 g/mol
Exact Mass505.20
IUPAC NameN-[[4-[[[(3aR,9bS)-7,8-difluoro-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]3c4cc(F)c(F)cc4CC[C@H]3N2)CC1)c1ccccc1F
InChIInChI=1S/C26H30F3N3O2S/c27-21-3-1-2-4-25(21)35(33,34)31-15-17-7-5-16(6-8-17)14-30-26-13-20-19-12-23(29)22(28)11-18(19)9-10-24(20)32-26/h1-4,11-12,16-17,20,24,31H,5-10,13-15H2,(H,30,32)/t16?,17?,20-,24+/m0/s1
InChIKeyAZKJHYRYNKBPQQ-AXSXPWBOSA-N
XLogP4.68
TPSA70.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500505.61
LogP ≤ 54.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[[4-[[[(3aR,9bS)-7,8-difluoro-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)-7,8-difluoro-1,3,3a,4,5,9b-hexahydrobenzo[e]indol-2-ylidene]amino]methyl]cyclohexyl]methyl]-2-fluorobenzenesulfonamide (CID 136628095) is N-[[4-[[[(3aR,9bS)-7,8-difluoro-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)-7,8-difluoro-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)-7,8-difluoro-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]3c4cc(F)c(F)cc4CC[C@H]3N2)CC1)c1ccccc1F.
What is the InChIKey of N-[[4-[[[(3aR,9bS)-7,8-difluoro-1,3,3a,4,5,9b-hexahydrobenzo[e]indol-2-ylidene]amino]methyl]cyclohexyl]methyl]-2-fluorobenzenesulfonamide?
The InChIKey is AZKJHYRYNKBPQQ-AXSXPWBOSA-N. The full InChI is InChI=1S/C26H30F3N3O2S/c27-21-3-1-2-4-25(21)35(33,34)31-15-17-7-5-16(6-8-17)14-30-26-13-20-19-12-23(29)22(28)11-18(19)9-10-24(20)32-26/h1-4,11-12,16-17,20,24,31H,5-10,13-15H2,(H,30,32)/t16?,17?,20-,24+/m0/s1.
What are the key properties of N-[[4-[[[(3aR,9bS)-7,8-difluoro-1,3,3a,4,5,9b-hexahydrobenzo[e]indol-2-ylidene]amino]methyl]cyclohexyl]methyl]-2-fluorobenzenesulfonamide?
N-[[4-[[[(3aR,9bS)-7,8-difluoro-1,3,3a,4,5,9b-hexahydrobenzo[e]indol-2-ylidene]amino]methyl]cyclohexyl]methyl]-2-fluorobenzenesulfonamide has a molecular weight of 505.61 g/mol, XLogP of 4.68, 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)-7,8-difluoro-1,3,3a,4,5,9b-hexahydrobenzo[e]indol-2-ylidene]amino]methyl]cyclohexyl]methyl]-2-fluorobenzenesulfonamide is sourced from PubChem (CID 136628095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).