N-[[4-[[(3aR,9bS)-7-fluoro-2-imino-3a,4,5,9b-tetrahydro-1H-benzo[e]indol-3-yl]methyl]cyclohexyl]methyl]thiophene-3-sulfonamide

C24H30FN3O2S2 — CID 59978903

IUPACN-[[4-[[(3aR,9bS)-7-fluoro-2-imino-3a,4,5,9b-tetrahydro-1H-benzo[e]indol-3-yl]methyl]cyclohexyl]methyl]thiophene-3-sulfonamide
SMILES[H]/N=C1\C[C@H]2c3ccc(F)cc3CC[C@H]2N1CC1CCC(CNS(=O)(=O)c2ccsc2)CC1
InChIInChI=1S/C24H30FN3O2S2/c25-19-6-7-21-18(11-19)5-8-23-22(21)12-24(26)28(23)14-17-3-1-16(2-4-17)13-27-32(29,30)20-9-10-31-15-20/h6-7,9-11,15-17,22-23,26-27H,1-5,8,12-14H2/b26-24+/t16?,17?,22-,23+/m0/s1
InChIKeyJIJGAJYVSMAGOG-YKKCJJCNSA-N
MW475.66 g/mol
LogP4.75
Rot. Bonds6

About N-[[4-[[(3aR,9bS)-7-fluoro-2-imino-3a,4,5,9b-tetrahydro-1H-benzo[e]indol-3-yl]methyl]cyclohexyl]methyl]thiophene-3-sulfonamide

N-[[4-[[(3aR,9bS)-7-fluoro-2-imino-3a,4,5,9b-tetrahydro-1H-benzo[e]indol-3-yl]methyl]cyclohexyl]methyl]thiophene-3-sulfonamide (PubChem CID 59978903) has the molecular formula C24H30FN3O2S2 and a molecular weight of 475.66 g/mol. Its IUPAC name is N-[[4-[[(3aR,9bS)-7-fluoro-2-imino-3a,4,5,9b-tetrahydro-1H-benzo[e]indol-3-yl]methyl]cyclohexyl]methyl]thiophene-3-sulfonamide.

Molecular Properties

Compound NameN-[[4-[[(3aR,9bS)-7-fluoro-2-imino-3a,4,5,9b-tetrahydro-1H-benzo[e]indol-3-yl]methyl]cyclohexyl]methyl]thiophene-3-sulfonamide
PubChem CID59978903
Molecular FormulaC24H30FN3O2S2
Molecular Weight475.66 g/mol
Exact Mass475.18
IUPAC NameN-[[4-[[(3aR,9bS)-7-fluoro-2-imino-3a,4,5,9b-tetrahydro-1H-benzo[e]indol-3-yl]methyl]cyclohexyl]methyl]thiophene-3-sulfonamide
SMILES[H]/N=C1\C[C@H]2c3ccc(F)cc3CC[C@H]2N1CC1CCC(CNS(=O)(=O)c2ccsc2)CC1
InChIInChI=1S/C24H30FN3O2S2/c25-19-6-7-21-18(11-19)5-8-23-22(21)12-24(26)28(23)14-17-3-1-16(2-4-17)13-27-32(29,30)20-9-10-31-15-20/h6-7,9-11,15-17,22-23,26-27H,1-5,8,12-14H2/b26-24+/t16?,17?,22-,23+/m0/s1
InChIKeyJIJGAJYVSMAGOG-YKKCJJCNSA-N
XLogP4.75
TPSA73.26 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.66
LogP ≤ 54.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze N-[[4-[[(3aR,9bS)-7-fluoro-2-imino-3a,4,5,9b-tetrahydro-1H-benzo[e]indol-3-yl]methyl]cyclohexyl]methyl]thiophene-3-sulfonamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[[4-[[(3aR,9bS)-7-fluoro-2-imino-3a,4,5,9b-tetrahydro-1H-benzo[e]indol-3-yl]methyl]cyclohexyl]methyl]thiophene-3-sulfonamide?
The IUPAC name of N-[[4-[[(3aR,9bS)-7-fluoro-2-imino-3a,4,5,9b-tetrahydro-1H-benzo[e]indol-3-yl]methyl]cyclohexyl]methyl]thiophene-3-sulfonamide (CID 59978903) is N-[[4-[[(3aR,9bS)-7-fluoro-2-imino-3a,4,5,9b-tetrahydro-1H-benzo[e]indol-3-yl]methyl]cyclohexyl]methyl]thiophene-3-sulfonamide.
What is the SMILES notation for N-[[4-[[(3aR,9bS)-7-fluoro-2-imino-3a,4,5,9b-tetrahydro-1H-benzo[e]indol-3-yl]methyl]cyclohexyl]methyl]thiophene-3-sulfonamide?
The canonical SMILES for N-[[4-[[(3aR,9bS)-7-fluoro-2-imino-3a,4,5,9b-tetrahydro-1H-benzo[e]indol-3-yl]methyl]cyclohexyl]methyl]thiophene-3-sulfonamide is [H]/N=C1\C[C@H]2c3ccc(F)cc3CC[C@H]2N1CC1CCC(CNS(=O)(=O)c2ccsc2)CC1.
What is the InChIKey of N-[[4-[[(3aR,9bS)-7-fluoro-2-imino-3a,4,5,9b-tetrahydro-1H-benzo[e]indol-3-yl]methyl]cyclohexyl]methyl]thiophene-3-sulfonamide?
The InChIKey is JIJGAJYVSMAGOG-YKKCJJCNSA-N. The full InChI is InChI=1S/C24H30FN3O2S2/c25-19-6-7-21-18(11-19)5-8-23-22(21)12-24(26)28(23)14-17-3-1-16(2-4-17)13-27-32(29,30)20-9-10-31-15-20/h6-7,9-11,15-17,22-23,26-27H,1-5,8,12-14H2/b26-24+/t16?,17?,22-,23+/m0/s1.
What are the key properties of N-[[4-[[(3aR,9bS)-7-fluoro-2-imino-3a,4,5,9b-tetrahydro-1H-benzo[e]indol-3-yl]methyl]cyclohexyl]methyl]thiophene-3-sulfonamide?
N-[[4-[[(3aR,9bS)-7-fluoro-2-imino-3a,4,5,9b-tetrahydro-1H-benzo[e]indol-3-yl]methyl]cyclohexyl]methyl]thiophene-3-sulfonamide has a molecular weight of 475.66 g/mol, XLogP of 4.75, 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)-7-fluoro-2-imino-3a,4,5,9b-tetrahydro-1H-benzo[e]indol-3-yl]methyl]cyclohexyl]methyl]thiophene-3-sulfonamide is sourced from PubChem (CID 59978903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).