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

C26H32FN3O4S — CID 142026657

IUPACN-[[4-[[(7,8-dihydroxy-1,3,3a,4,5,9b-hexahydrobenzo[e]indol-2-ylidene)amino]methyl]cyclohexyl]methyl]-2-fluorobenzenesulfonamide
SMILESO=S(=O)(NCC1CCC(C/N=C2\CC3c4cc(O)c(O)cc4CCC3N2)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)
InChIKeyDLDIYCGMRIGKFF-UHFFFAOYSA-N
MW501.62 g/mol
LogP3.81
Rot. Bonds6

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

N-[[4-[[(7,8-dihydroxy-1,3,3a,4,5,9b-hexahydrobenzo[e]indol-2-ylidene)amino]methyl]cyclohexyl]methyl]-2-fluorobenzenesulfonamide (PubChem CID 142026657) has the molecular formula C26H32FN3O4S and a molecular weight of 501.62 g/mol. Its IUPAC name is N-[[4-[[(7,8-dihydroxy-1,3,3a,4,5,9b-hexahydrobenzo[e]indol-2-ylidene)amino]methyl]cyclohexyl]methyl]-2-fluorobenzenesulfonamide.

Molecular Properties

Compound NameN-[[4-[[(7,8-dihydroxy-1,3,3a,4,5,9b-hexahydrobenzo[e]indol-2-ylidene)amino]methyl]cyclohexyl]methyl]-2-fluorobenzenesulfonamide
PubChem CID142026657
Molecular FormulaC26H32FN3O4S
Molecular Weight501.62 g/mol
Exact Mass501.21
IUPAC NameN-[[4-[[(7,8-dihydroxy-1,3,3a,4,5,9b-hexahydrobenzo[e]indol-2-ylidene)amino]methyl]cyclohexyl]methyl]-2-fluorobenzenesulfonamide
SMILESO=S(=O)(NCC1CCC(C/N=C2\CC3c4cc(O)c(O)cc4CCC3N2)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)
InChIKeyDLDIYCGMRIGKFF-UHFFFAOYSA-N
XLogP3.81
TPSA111.02 Ų
H-Bond Donors4
H-Bond Acceptors5
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 ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze N-[[4-[[(7,8-dihydroxy-1,3,3a,4,5,9b-hexahydrobenzo[e]indol-2-ylidene)amino]methyl]cyclohexyl]methyl]-2-fluorobenzenesulfonamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[[4-[[(7,8-dihydroxy-1,3,3a,4,5,9b-hexahydrobenzo[e]indol-2-ylidene)amino]methyl]cyclohexyl]methyl]-2-fluorobenzenesulfonamide?
The IUPAC name of N-[[4-[[(7,8-dihydroxy-1,3,3a,4,5,9b-hexahydrobenzo[e]indol-2-ylidene)amino]methyl]cyclohexyl]methyl]-2-fluorobenzenesulfonamide (CID 142026657) is N-[[4-[[(7,8-dihydroxy-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-[[(7,8-dihydroxy-1,3,3a,4,5,9b-hexahydrobenzo[e]indol-2-ylidene)amino]methyl]cyclohexyl]methyl]-2-fluorobenzenesulfonamide?
The canonical SMILES for N-[[4-[[(7,8-dihydroxy-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\CC3c4cc(O)c(O)cc4CCC3N2)CC1)c1ccccc1F.
What is the InChIKey of N-[[4-[[(7,8-dihydroxy-1,3,3a,4,5,9b-hexahydrobenzo[e]indol-2-ylidene)amino]methyl]cyclohexyl]methyl]-2-fluorobenzenesulfonamide?
The InChIKey is DLDIYCGMRIGKFF-UHFFFAOYSA-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).
What are the key properties of N-[[4-[[(7,8-dihydroxy-1,3,3a,4,5,9b-hexahydrobenzo[e]indol-2-ylidene)amino]methyl]cyclohexyl]methyl]-2-fluorobenzenesulfonamide?
N-[[4-[[(7,8-dihydroxy-1,3,3a,4,5,9b-hexahydrobenzo[e]indol-2-ylidene)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 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-[[(7,8-dihydroxy-1,3,3a,4,5,9b-hexahydrobenzo[e]indol-2-ylidene)amino]methyl]cyclohexyl]methyl]-2-fluorobenzenesulfonamide is sourced from PubChem (CID 142026657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).