N-[[4-[[[(3aR,9bS)-7,8-dihydroxy-3a,4,5,9b-tetrahydro-1H-benzo[e]indol-2-yl]amino]methyl]cyclohexyl]methyl]-2-fluorobenzenesulfonamide

C26H32FN3O4S — CID 58582802

IUPACN-[[4-[[[(3aR,9bS)-7,8-dihydroxy-3a,4,5,9b-tetrahydro-1H-benzo[e]indol-2-yl]amino]methyl]cyclohexyl]methyl]-2-fluorobenzenesulfonamide
SMILESO=S(=O)(NCC1CCC(CNC2=N[C@@H]3CCc4cc(O)c(O)cc4[C@@H]3C2)CC1)c1ccccc1F
InChIInChI=1S/C26H32FN3O4S/c27-21-3-1-2-4-25(21)35(33,34)29-15-17-7-5-16(6-8-17)14-28-26-13-20-19-12-24(32)23(31)11-18(19)9-10-22(20)30-26/h1-4,11-12,16-17,20,22,29,31-32H,5-10,13-15H2,(H,28,30)/t16?,17?,20-,22+/m0/s1
InChIKeyDLDIYCGMRIGKFF-MPPJEYDWSA-N
MW501.62 g/mol
LogP3.81
Rot. Bonds6

About N-[[4-[[[(3aR,9bS)-7,8-dihydroxy-3a,4,5,9b-tetrahydro-1H-benzo[e]indol-2-yl]amino]methyl]cyclohexyl]methyl]-2-fluorobenzenesulfonamide

N-[[4-[[[(3aR,9bS)-7,8-dihydroxy-3a,4,5,9b-tetrahydro-1H-benzo[e]indol-2-yl]amino]methyl]cyclohexyl]methyl]-2-fluorobenzenesulfonamide (PubChem CID 58582802) has the molecular formula C26H32FN3O4S and a molecular weight of 501.62 g/mol. Its IUPAC name is N-[[4-[[[(3aR,9bS)-7,8-dihydroxy-3a,4,5,9b-tetrahydro-1H-benzo[e]indol-2-yl]amino]methyl]cyclohexyl]methyl]-2-fluorobenzenesulfonamide.

Molecular Properties

Compound NameN-[[4-[[[(3aR,9bS)-7,8-dihydroxy-3a,4,5,9b-tetrahydro-1H-benzo[e]indol-2-yl]amino]methyl]cyclohexyl]methyl]-2-fluorobenzenesulfonamide
PubChem CID58582802
Molecular FormulaC26H32FN3O4S
Molecular Weight501.62 g/mol
Exact Mass501.21
IUPAC NameN-[[4-[[[(3aR,9bS)-7,8-dihydroxy-3a,4,5,9b-tetrahydro-1H-benzo[e]indol-2-yl]amino]methyl]cyclohexyl]methyl]-2-fluorobenzenesulfonamide
SMILESO=S(=O)(NCC1CCC(CNC2=N[C@@H]3CCc4cc(O)c(O)cc4[C@@H]3C2)CC1)c1ccccc1F
InChIInChI=1S/C26H32FN3O4S/c27-21-3-1-2-4-25(21)35(33,34)29-15-17-7-5-16(6-8-17)14-28-26-13-20-19-12-24(32)23(31)11-18(19)9-10-22(20)30-26/h1-4,11-12,16-17,20,22,29,31-32H,5-10,13-15H2,(H,28,30)/t16?,17?,20-,22+/m0/s1
InChIKeyDLDIYCGMRIGKFF-MPPJEYDWSA-N
XLogP3.81
TPSA111.02 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500501.62
LogP ≤ 53.81
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[[4-[[[(3aR,9bS)-7,8-dihydroxy-3a,4,5,9b-tetrahydro-1H-benzo[e]indol-2-yl]amino]methyl]cyclohexyl]methyl]-2-fluorobenzenesulfonamide?
The IUPAC name of N-[[4-[[[(3aR,9bS)-7,8-dihydroxy-3a,4,5,9b-tetrahydro-1H-benzo[e]indol-2-yl]amino]methyl]cyclohexyl]methyl]-2-fluorobenzenesulfonamide (CID 58582802) is N-[[4-[[[(3aR,9bS)-7,8-dihydroxy-3a,4,5,9b-tetrahydro-1H-benzo[e]indol-2-yl]amino]methyl]cyclohexyl]methyl]-2-fluorobenzenesulfonamide.
What is the SMILES notation for N-[[4-[[[(3aR,9bS)-7,8-dihydroxy-3a,4,5,9b-tetrahydro-1H-benzo[e]indol-2-yl]amino]methyl]cyclohexyl]methyl]-2-fluorobenzenesulfonamide?
The canonical SMILES for N-[[4-[[[(3aR,9bS)-7,8-dihydroxy-3a,4,5,9b-tetrahydro-1H-benzo[e]indol-2-yl]amino]methyl]cyclohexyl]methyl]-2-fluorobenzenesulfonamide is O=S(=O)(NCC1CCC(CNC2=N[C@@H]3CCc4cc(O)c(O)cc4[C@@H]3C2)CC1)c1ccccc1F.
What is the InChIKey of N-[[4-[[[(3aR,9bS)-7,8-dihydroxy-3a,4,5,9b-tetrahydro-1H-benzo[e]indol-2-yl]amino]methyl]cyclohexyl]methyl]-2-fluorobenzenesulfonamide?
The InChIKey is DLDIYCGMRIGKFF-MPPJEYDWSA-N. The full InChI is InChI=1S/C26H32FN3O4S/c27-21-3-1-2-4-25(21)35(33,34)29-15-17-7-5-16(6-8-17)14-28-26-13-20-19-12-24(32)23(31)11-18(19)9-10-22(20)30-26/h1-4,11-12,16-17,20,22,29,31-32H,5-10,13-15H2,(H,28,30)/t16?,17?,20-,22+/m0/s1.
What are the key properties of N-[[4-[[[(3aR,9bS)-7,8-dihydroxy-3a,4,5,9b-tetrahydro-1H-benzo[e]indol-2-yl]amino]methyl]cyclohexyl]methyl]-2-fluorobenzenesulfonamide?
N-[[4-[[[(3aR,9bS)-7,8-dihydroxy-3a,4,5,9b-tetrahydro-1H-benzo[e]indol-2-yl]amino]methyl]cyclohexyl]methyl]-2-fluorobenzenesulfonamide has a molecular weight of 501.62 g/mol, XLogP of 3.81, 6 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-[[[(3aR,9bS)-7,8-dihydroxy-3a,4,5,9b-tetrahydro-1H-benzo[e]indol-2-yl]amino]methyl]cyclohexyl]methyl]-2-fluorobenzenesulfonamide is sourced from PubChem (CID 58582802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).