N-[[4-[[[(3aR,9bS)-3a,4,5,9b-tetrahydro-1H-benzo[e]indol-2-yl]amino]methyl]cyclohexyl]methyl]benzenesulfonamide

C26H33N3O2S — CID 57124890

IUPACN-[[4-[[[(3aR,9bS)-3a,4,5,9b-tetrahydro-1H-benzo[e]indol-2-yl]amino]methyl]cyclohexyl]methyl]benzenesulfonamide
SMILESO=S(=O)(NCC1CCC(CNC2=N[C@@H]3CCc4ccccc4[C@@H]3C2)CC1)c1ccccc1
InChIInChI=1S/C26H33N3O2S/c30-32(31,22-7-2-1-3-8-22)28-18-20-12-10-19(11-13-20)17-27-26-16-24-23-9-5-4-6-21(23)14-15-25(24)29-26/h1-9,19-20,24-25,28H,10-18H2,(H,27,29)/t19?,20?,24-,25+/m0/s1
InChIKeyORPLAJNEPSJMDF-DVQVSZOKSA-N
MW451.64 g/mol
LogP4.26
Rot. Bonds6

About N-[[4-[[[(3aR,9bS)-3a,4,5,9b-tetrahydro-1H-benzo[e]indol-2-yl]amino]methyl]cyclohexyl]methyl]benzenesulfonamide

N-[[4-[[[(3aR,9bS)-3a,4,5,9b-tetrahydro-1H-benzo[e]indol-2-yl]amino]methyl]cyclohexyl]methyl]benzenesulfonamide (PubChem CID 57124890) has the molecular formula C26H33N3O2S and a molecular weight of 451.64 g/mol. Its IUPAC name is N-[[4-[[[(3aR,9bS)-3a,4,5,9b-tetrahydro-1H-benzo[e]indol-2-yl]amino]methyl]cyclohexyl]methyl]benzenesulfonamide.

Molecular Properties

Compound NameN-[[4-[[[(3aR,9bS)-3a,4,5,9b-tetrahydro-1H-benzo[e]indol-2-yl]amino]methyl]cyclohexyl]methyl]benzenesulfonamide
PubChem CID57124890
Molecular FormulaC26H33N3O2S
Molecular Weight451.64 g/mol
Exact Mass451.23
IUPAC NameN-[[4-[[[(3aR,9bS)-3a,4,5,9b-tetrahydro-1H-benzo[e]indol-2-yl]amino]methyl]cyclohexyl]methyl]benzenesulfonamide
SMILESO=S(=O)(NCC1CCC(CNC2=N[C@@H]3CCc4ccccc4[C@@H]3C2)CC1)c1ccccc1
InChIInChI=1S/C26H33N3O2S/c30-32(31,22-7-2-1-3-8-22)28-18-20-12-10-19(11-13-20)17-27-26-16-24-23-9-5-4-6-21(23)14-15-25(24)29-26/h1-9,19-20,24-25,28H,10-18H2,(H,27,29)/t19?,20?,24-,25+/m0/s1
InChIKeyORPLAJNEPSJMDF-DVQVSZOKSA-N
XLogP4.26
TPSA70.56 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.64
LogP ≤ 54.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[[4-[[[(3aR,9bS)-3a,4,5,9b-tetrahydro-1H-benzo[e]indol-2-yl]amino]methyl]cyclohexyl]methyl]benzenesulfonamide?
The IUPAC name of N-[[4-[[[(3aR,9bS)-3a,4,5,9b-tetrahydro-1H-benzo[e]indol-2-yl]amino]methyl]cyclohexyl]methyl]benzenesulfonamide (CID 57124890) is N-[[4-[[[(3aR,9bS)-3a,4,5,9b-tetrahydro-1H-benzo[e]indol-2-yl]amino]methyl]cyclohexyl]methyl]benzenesulfonamide.
What is the SMILES notation for N-[[4-[[[(3aR,9bS)-3a,4,5,9b-tetrahydro-1H-benzo[e]indol-2-yl]amino]methyl]cyclohexyl]methyl]benzenesulfonamide?
The canonical SMILES for N-[[4-[[[(3aR,9bS)-3a,4,5,9b-tetrahydro-1H-benzo[e]indol-2-yl]amino]methyl]cyclohexyl]methyl]benzenesulfonamide is O=S(=O)(NCC1CCC(CNC2=N[C@@H]3CCc4ccccc4[C@@H]3C2)CC1)c1ccccc1.
What is the InChIKey of N-[[4-[[[(3aR,9bS)-3a,4,5,9b-tetrahydro-1H-benzo[e]indol-2-yl]amino]methyl]cyclohexyl]methyl]benzenesulfonamide?
The InChIKey is ORPLAJNEPSJMDF-DVQVSZOKSA-N. The full InChI is InChI=1S/C26H33N3O2S/c30-32(31,22-7-2-1-3-8-22)28-18-20-12-10-19(11-13-20)17-27-26-16-24-23-9-5-4-6-21(23)14-15-25(24)29-26/h1-9,19-20,24-25,28H,10-18H2,(H,27,29)/t19?,20?,24-,25+/m0/s1.
What are the key properties of N-[[4-[[[(3aR,9bS)-3a,4,5,9b-tetrahydro-1H-benzo[e]indol-2-yl]amino]methyl]cyclohexyl]methyl]benzenesulfonamide?
N-[[4-[[[(3aR,9bS)-3a,4,5,9b-tetrahydro-1H-benzo[e]indol-2-yl]amino]methyl]cyclohexyl]methyl]benzenesulfonamide has a molecular weight of 451.64 g/mol, XLogP of 4.26, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-[[[(3aR,9bS)-3a,4,5,9b-tetrahydro-1H-benzo[e]indol-2-yl]amino]methyl]cyclohexyl]methyl]benzenesulfonamide is sourced from PubChem (CID 57124890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).