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

C24H30FN3O2S2 — CID 58582780

IUPACN-[[4-[[[(3aR,9bS)-7-fluoro-3a,4,5,9b-tetrahydro-1H-benzo[e]indol-2-yl]amino]methyl]cyclohexyl]methyl]thiophene-3-sulfonamide
SMILESO=S(=O)(NCC1CCC(CNC2=N[C@@H]3CCc4cc(F)ccc4[C@@H]3C2)CC1)c1ccsc1
InChIInChI=1S/C24H30FN3O2S2/c25-19-6-7-21-18(11-19)5-8-23-22(21)12-24(28-23)26-13-16-1-3-17(4-2-16)14-27-32(29,30)20-9-10-31-15-20/h6-7,9-11,15-17,22-23,27H,1-5,8,12-14H2,(H,26,28)/t16?,17?,22-,23+/m0/s1
InChIKeyRPVRLYFJBCVQPD-HYJUJMFVSA-N
MW475.66 g/mol
LogP4.46
Rot. Bonds6

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

N-[[4-[[[(3aR,9bS)-7-fluoro-3a,4,5,9b-tetrahydro-1H-benzo[e]indol-2-yl]amino]methyl]cyclohexyl]methyl]thiophene-3-sulfonamide (PubChem CID 58582780) has the molecular formula C24H30FN3O2S2 and a molecular weight of 475.66 g/mol. Its IUPAC name is N-[[4-[[[(3aR,9bS)-7-fluoro-3a,4,5,9b-tetrahydro-1H-benzo[e]indol-2-yl]amino]methyl]cyclohexyl]methyl]thiophene-3-sulfonamide.

Molecular Properties

Compound NameN-[[4-[[[(3aR,9bS)-7-fluoro-3a,4,5,9b-tetrahydro-1H-benzo[e]indol-2-yl]amino]methyl]cyclohexyl]methyl]thiophene-3-sulfonamide
PubChem CID58582780
Molecular FormulaC24H30FN3O2S2
Molecular Weight475.66 g/mol
Exact Mass475.18
IUPAC NameN-[[4-[[[(3aR,9bS)-7-fluoro-3a,4,5,9b-tetrahydro-1H-benzo[e]indol-2-yl]amino]methyl]cyclohexyl]methyl]thiophene-3-sulfonamide
SMILESO=S(=O)(NCC1CCC(CNC2=N[C@@H]3CCc4cc(F)ccc4[C@@H]3C2)CC1)c1ccsc1
InChIInChI=1S/C24H30FN3O2S2/c25-19-6-7-21-18(11-19)5-8-23-22(21)12-24(28-23)26-13-16-1-3-17(4-2-16)14-27-32(29,30)20-9-10-31-15-20/h6-7,9-11,15-17,22-23,27H,1-5,8,12-14H2,(H,26,28)/t16?,17?,22-,23+/m0/s1
InChIKeyRPVRLYFJBCVQPD-HYJUJMFVSA-N
XLogP4.46
TPSA70.56 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.66
LogP ≤ 54.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze N-[[4-[[[(3aR,9bS)-7-fluoro-3a,4,5,9b-tetrahydro-1H-benzo[e]indol-2-yl]amino]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-3a,4,5,9b-tetrahydro-1H-benzo[e]indol-2-yl]amino]methyl]cyclohexyl]methyl]thiophene-3-sulfonamide?
The IUPAC name of N-[[4-[[[(3aR,9bS)-7-fluoro-3a,4,5,9b-tetrahydro-1H-benzo[e]indol-2-yl]amino]methyl]cyclohexyl]methyl]thiophene-3-sulfonamide (CID 58582780) is N-[[4-[[[(3aR,9bS)-7-fluoro-3a,4,5,9b-tetrahydro-1H-benzo[e]indol-2-yl]amino]methyl]cyclohexyl]methyl]thiophene-3-sulfonamide.
What is the SMILES notation for N-[[4-[[[(3aR,9bS)-7-fluoro-3a,4,5,9b-tetrahydro-1H-benzo[e]indol-2-yl]amino]methyl]cyclohexyl]methyl]thiophene-3-sulfonamide?
The canonical SMILES for N-[[4-[[[(3aR,9bS)-7-fluoro-3a,4,5,9b-tetrahydro-1H-benzo[e]indol-2-yl]amino]methyl]cyclohexyl]methyl]thiophene-3-sulfonamide is O=S(=O)(NCC1CCC(CNC2=N[C@@H]3CCc4cc(F)ccc4[C@@H]3C2)CC1)c1ccsc1.
What is the InChIKey of N-[[4-[[[(3aR,9bS)-7-fluoro-3a,4,5,9b-tetrahydro-1H-benzo[e]indol-2-yl]amino]methyl]cyclohexyl]methyl]thiophene-3-sulfonamide?
The InChIKey is RPVRLYFJBCVQPD-HYJUJMFVSA-N. The full InChI is InChI=1S/C24H30FN3O2S2/c25-19-6-7-21-18(11-19)5-8-23-22(21)12-24(28-23)26-13-16-1-3-17(4-2-16)14-27-32(29,30)20-9-10-31-15-20/h6-7,9-11,15-17,22-23,27H,1-5,8,12-14H2,(H,26,28)/t16?,17?,22-,23+/m0/s1.
What are the key properties of N-[[4-[[[(3aR,9bS)-7-fluoro-3a,4,5,9b-tetrahydro-1H-benzo[e]indol-2-yl]amino]methyl]cyclohexyl]methyl]thiophene-3-sulfonamide?
N-[[4-[[[(3aR,9bS)-7-fluoro-3a,4,5,9b-tetrahydro-1H-benzo[e]indol-2-yl]amino]methyl]cyclohexyl]methyl]thiophene-3-sulfonamide has a molecular weight of 475.66 g/mol, XLogP of 4.46, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-[[[(3aR,9bS)-7-fluoro-3a,4,5,9b-tetrahydro-1H-benzo[e]indol-2-yl]amino]methyl]cyclohexyl]methyl]thiophene-3-sulfonamide is sourced from PubChem (CID 58582780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).