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

C24H30FN3O2S2 — CID 136503623

IUPACN-[[4-[[[(3aR,9bS)-7-fluoro-1,3,3a,4,5,9b-hexahydrobenzo[e]indol-2-ylidene]amino]methyl]cyclohexyl]methyl]thiophene-3-sulfonamide
SMILESO=S(=O)(NCC1CCC(C/N=C2\C[C@H]3c4ccc(F)cc4CC[C@H]3N2)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-1,3,3a,4,5,9b-hexahydrobenzo[e]indol-2-ylidene]amino]methyl]cyclohexyl]methyl]thiophene-3-sulfonamide

N-[[4-[[[(3aR,9bS)-7-fluoro-1,3,3a,4,5,9b-hexahydrobenzo[e]indol-2-ylidene]amino]methyl]cyclohexyl]methyl]thiophene-3-sulfonamide (PubChem CID 136503623) has the molecular formula C24H30FN3O2S2 and a molecular weight of 475.66 g/mol. Its IUPAC name is N-[[4-[[[(3aR,9bS)-7-fluoro-1,3,3a,4,5,9b-hexahydrobenzo[e]indol-2-ylidene]amino]methyl]cyclohexyl]methyl]thiophene-3-sulfonamide.

Molecular Properties

Compound NameN-[[4-[[[(3aR,9bS)-7-fluoro-1,3,3a,4,5,9b-hexahydrobenzo[e]indol-2-ylidene]amino]methyl]cyclohexyl]methyl]thiophene-3-sulfonamide
PubChem CID136503623
Molecular FormulaC24H30FN3O2S2
Molecular Weight475.66 g/mol
Exact Mass475.18
IUPAC NameN-[[4-[[[(3aR,9bS)-7-fluoro-1,3,3a,4,5,9b-hexahydrobenzo[e]indol-2-ylidene]amino]methyl]cyclohexyl]methyl]thiophene-3-sulfonamide
SMILESO=S(=O)(NCC1CCC(C/N=C2\C[C@H]3c4ccc(F)cc4CC[C@H]3N2)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 Acceptors4
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 ≤ 104

Computed Properties (RDKit)

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

Analyze N-[[4-[[[(3aR,9bS)-7-fluoro-1,3,3a,4,5,9b-hexahydrobenzo[e]indol-2-ylidene]amino]methyl]cyclohexyl]methyl]thiophene-3-sulfonamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[[4-[[[(3aR,9bS)-7-fluoro-1,3,3a,4,5,9b-hexahydrobenzo[e]indol-2-ylidene]amino]methyl]cyclohexyl]methyl]thiophene-3-sulfonamide?
The IUPAC name of N-[[4-[[[(3aR,9bS)-7-fluoro-1,3,3a,4,5,9b-hexahydrobenzo[e]indol-2-ylidene]amino]methyl]cyclohexyl]methyl]thiophene-3-sulfonamide (CID 136503623) is N-[[4-[[[(3aR,9bS)-7-fluoro-1,3,3a,4,5,9b-hexahydrobenzo[e]indol-2-ylidene]amino]methyl]cyclohexyl]methyl]thiophene-3-sulfonamide.
What is the SMILES notation for N-[[4-[[[(3aR,9bS)-7-fluoro-1,3,3a,4,5,9b-hexahydrobenzo[e]indol-2-ylidene]amino]methyl]cyclohexyl]methyl]thiophene-3-sulfonamide?
The canonical SMILES for N-[[4-[[[(3aR,9bS)-7-fluoro-1,3,3a,4,5,9b-hexahydrobenzo[e]indol-2-ylidene]amino]methyl]cyclohexyl]methyl]thiophene-3-sulfonamide is O=S(=O)(NCC1CCC(C/N=C2\C[C@H]3c4ccc(F)cc4CC[C@H]3N2)CC1)c1ccsc1.
What is the InChIKey of N-[[4-[[[(3aR,9bS)-7-fluoro-1,3,3a,4,5,9b-hexahydrobenzo[e]indol-2-ylidene]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-1,3,3a,4,5,9b-hexahydrobenzo[e]indol-2-ylidene]amino]methyl]cyclohexyl]methyl]thiophene-3-sulfonamide?
N-[[4-[[[(3aR,9bS)-7-fluoro-1,3,3a,4,5,9b-hexahydrobenzo[e]indol-2-ylidene]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 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-[[[(3aR,9bS)-7-fluoro-1,3,3a,4,5,9b-hexahydrobenzo[e]indol-2-ylidene]amino]methyl]cyclohexyl]methyl]thiophene-3-sulfonamide is sourced from PubChem (CID 136503623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).