N-[[4-[[[(3aS,9bR)-7-hydroxy-3a,4,5,9b-tetrahydro-1H-benzo[e]indol-2-yl]amino]methyl]cyclohexyl]methyl]benzenesulfonamide

C26H33N3O3S — CID 86596987

IUPACN-[[4-[[[(3aS,9bR)-7-hydroxy-3a,4,5,9b-tetrahydro-1H-benzo[e]indol-2-yl]amino]methyl]cyclohexyl]methyl]benzenesulfonamide
SMILESO=S(=O)(NCC1CCC(CNC2=N[C@H]3CCc4cc(O)ccc4[C@H]3C2)CC1)c1ccccc1
InChIInChI=1S/C26H33N3O3S/c30-21-11-12-23-20(14-21)10-13-25-24(23)15-26(29-25)27-16-18-6-8-19(9-7-18)17-28-33(31,32)22-4-2-1-3-5-22/h1-5,11-12,14,18-19,24-25,28,30H,6-10,13,15-17H2,(H,27,29)/t18?,19?,24-,25+/m1/s1
InChIKeyWVLBEZFZHMDGBG-ZTHRNYAASA-N
MW467.64 g/mol
LogP3.97
Rot. Bonds6

About N-[[4-[[[(3aS,9bR)-7-hydroxy-3a,4,5,9b-tetrahydro-1H-benzo[e]indol-2-yl]amino]methyl]cyclohexyl]methyl]benzenesulfonamide

N-[[4-[[[(3aS,9bR)-7-hydroxy-3a,4,5,9b-tetrahydro-1H-benzo[e]indol-2-yl]amino]methyl]cyclohexyl]methyl]benzenesulfonamide (PubChem CID 86596987) has the molecular formula C26H33N3O3S and a molecular weight of 467.64 g/mol. Its IUPAC name is N-[[4-[[[(3aS,9bR)-7-hydroxy-3a,4,5,9b-tetrahydro-1H-benzo[e]indol-2-yl]amino]methyl]cyclohexyl]methyl]benzenesulfonamide.

Molecular Properties

Compound NameN-[[4-[[[(3aS,9bR)-7-hydroxy-3a,4,5,9b-tetrahydro-1H-benzo[e]indol-2-yl]amino]methyl]cyclohexyl]methyl]benzenesulfonamide
PubChem CID86596987
Molecular FormulaC26H33N3O3S
Molecular Weight467.64 g/mol
Exact Mass467.22
IUPAC NameN-[[4-[[[(3aS,9bR)-7-hydroxy-3a,4,5,9b-tetrahydro-1H-benzo[e]indol-2-yl]amino]methyl]cyclohexyl]methyl]benzenesulfonamide
SMILESO=S(=O)(NCC1CCC(CNC2=N[C@H]3CCc4cc(O)ccc4[C@H]3C2)CC1)c1ccccc1
InChIInChI=1S/C26H33N3O3S/c30-21-11-12-23-20(14-21)10-13-25-24(23)15-26(29-25)27-16-18-6-8-19(9-7-18)17-28-33(31,32)22-4-2-1-3-5-22/h1-5,11-12,14,18-19,24-25,28,30H,6-10,13,15-17H2,(H,27,29)/t18?,19?,24-,25+/m1/s1
InChIKeyWVLBEZFZHMDGBG-ZTHRNYAASA-N
XLogP3.97
TPSA90.79 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.64
LogP ≤ 53.97
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze N-[[4-[[[(3aS,9bR)-7-hydroxy-3a,4,5,9b-tetrahydro-1H-benzo[e]indol-2-yl]amino]methyl]cyclohexyl]methyl]benzenesulfonamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[[4-[[[(3aS,9bR)-7-hydroxy-3a,4,5,9b-tetrahydro-1H-benzo[e]indol-2-yl]amino]methyl]cyclohexyl]methyl]benzenesulfonamide?
The IUPAC name of N-[[4-[[[(3aS,9bR)-7-hydroxy-3a,4,5,9b-tetrahydro-1H-benzo[e]indol-2-yl]amino]methyl]cyclohexyl]methyl]benzenesulfonamide (CID 86596987) is N-[[4-[[[(3aS,9bR)-7-hydroxy-3a,4,5,9b-tetrahydro-1H-benzo[e]indol-2-yl]amino]methyl]cyclohexyl]methyl]benzenesulfonamide.
What is the SMILES notation for N-[[4-[[[(3aS,9bR)-7-hydroxy-3a,4,5,9b-tetrahydro-1H-benzo[e]indol-2-yl]amino]methyl]cyclohexyl]methyl]benzenesulfonamide?
The canonical SMILES for N-[[4-[[[(3aS,9bR)-7-hydroxy-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]3CCc4cc(O)ccc4[C@H]3C2)CC1)c1ccccc1.
What is the InChIKey of N-[[4-[[[(3aS,9bR)-7-hydroxy-3a,4,5,9b-tetrahydro-1H-benzo[e]indol-2-yl]amino]methyl]cyclohexyl]methyl]benzenesulfonamide?
The InChIKey is WVLBEZFZHMDGBG-ZTHRNYAASA-N. The full InChI is InChI=1S/C26H33N3O3S/c30-21-11-12-23-20(14-21)10-13-25-24(23)15-26(29-25)27-16-18-6-8-19(9-7-18)17-28-33(31,32)22-4-2-1-3-5-22/h1-5,11-12,14,18-19,24-25,28,30H,6-10,13,15-17H2,(H,27,29)/t18?,19?,24-,25+/m1/s1.
What are the key properties of N-[[4-[[[(3aS,9bR)-7-hydroxy-3a,4,5,9b-tetrahydro-1H-benzo[e]indol-2-yl]amino]methyl]cyclohexyl]methyl]benzenesulfonamide?
N-[[4-[[[(3aS,9bR)-7-hydroxy-3a,4,5,9b-tetrahydro-1H-benzo[e]indol-2-yl]amino]methyl]cyclohexyl]methyl]benzenesulfonamide has a molecular weight of 467.64 g/mol, XLogP of 3.97, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-[[[(3aS,9bR)-7-hydroxy-3a,4,5,9b-tetrahydro-1H-benzo[e]indol-2-yl]amino]methyl]cyclohexyl]methyl]benzenesulfonamide is sourced from PubChem (CID 86596987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).