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

C24H29F2N3O2S2 — CID 58582795

IUPACN-[[4-[[[(3aR,9bS)-7,8-difluoro-3a,4,5,9b-tetrahydro-1H-benzo[e]indol-2-yl]amino]methyl]cyclohexyl]methyl]thiophene-2-sulfonamide
SMILESO=S(=O)(NCC1CCC(CNC2=N[C@@H]3CCc4cc(F)c(F)cc4[C@@H]3C2)CC1)c1cccs1
InChIInChI=1S/C24H29F2N3O2S2/c25-20-10-17-7-8-22-19(18(17)11-21(20)26)12-23(29-22)27-13-15-3-5-16(6-4-15)14-28-33(30,31)24-2-1-9-32-24/h1-2,9-11,15-16,19,22,28H,3-8,12-14H2,(H,27,29)/t15?,16?,19-,22+/m0/s1
InChIKeyUEBYKGMXHICXRR-DUDHFMMFSA-N
MW493.65 g/mol
LogP4.60
Rot. Bonds6

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

N-[[4-[[[(3aR,9bS)-7,8-difluoro-3a,4,5,9b-tetrahydro-1H-benzo[e]indol-2-yl]amino]methyl]cyclohexyl]methyl]thiophene-2-sulfonamide (PubChem CID 58582795) has the molecular formula C24H29F2N3O2S2 and a molecular weight of 493.65 g/mol. Its IUPAC name is N-[[4-[[[(3aR,9bS)-7,8-difluoro-3a,4,5,9b-tetrahydro-1H-benzo[e]indol-2-yl]amino]methyl]cyclohexyl]methyl]thiophene-2-sulfonamide.

Molecular Properties

Compound NameN-[[4-[[[(3aR,9bS)-7,8-difluoro-3a,4,5,9b-tetrahydro-1H-benzo[e]indol-2-yl]amino]methyl]cyclohexyl]methyl]thiophene-2-sulfonamide
PubChem CID58582795
Molecular FormulaC24H29F2N3O2S2
Molecular Weight493.65 g/mol
Exact Mass493.17
IUPAC NameN-[[4-[[[(3aR,9bS)-7,8-difluoro-3a,4,5,9b-tetrahydro-1H-benzo[e]indol-2-yl]amino]methyl]cyclohexyl]methyl]thiophene-2-sulfonamide
SMILESO=S(=O)(NCC1CCC(CNC2=N[C@@H]3CCc4cc(F)c(F)cc4[C@@H]3C2)CC1)c1cccs1
InChIInChI=1S/C24H29F2N3O2S2/c25-20-10-17-7-8-22-19(18(17)11-21(20)26)12-23(29-22)27-13-15-3-5-16(6-4-15)14-28-33(30,31)24-2-1-9-32-24/h1-2,9-11,15-16,19,22,28H,3-8,12-14H2,(H,27,29)/t15?,16?,19-,22+/m0/s1
InChIKeyUEBYKGMXHICXRR-DUDHFMMFSA-N
XLogP4.60
TPSA70.56 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.65
LogP ≤ 54.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze N-[[4-[[[(3aR,9bS)-7,8-difluoro-3a,4,5,9b-tetrahydro-1H-benzo[e]indol-2-yl]amino]methyl]cyclohexyl]methyl]thiophene-2-sulfonamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[[4-[[[(3aR,9bS)-7,8-difluoro-3a,4,5,9b-tetrahydro-1H-benzo[e]indol-2-yl]amino]methyl]cyclohexyl]methyl]thiophene-2-sulfonamide?
The IUPAC name of N-[[4-[[[(3aR,9bS)-7,8-difluoro-3a,4,5,9b-tetrahydro-1H-benzo[e]indol-2-yl]amino]methyl]cyclohexyl]methyl]thiophene-2-sulfonamide (CID 58582795) is N-[[4-[[[(3aR,9bS)-7,8-difluoro-3a,4,5,9b-tetrahydro-1H-benzo[e]indol-2-yl]amino]methyl]cyclohexyl]methyl]thiophene-2-sulfonamide.
What is the SMILES notation for N-[[4-[[[(3aR,9bS)-7,8-difluoro-3a,4,5,9b-tetrahydro-1H-benzo[e]indol-2-yl]amino]methyl]cyclohexyl]methyl]thiophene-2-sulfonamide?
The canonical SMILES for N-[[4-[[[(3aR,9bS)-7,8-difluoro-3a,4,5,9b-tetrahydro-1H-benzo[e]indol-2-yl]amino]methyl]cyclohexyl]methyl]thiophene-2-sulfonamide is O=S(=O)(NCC1CCC(CNC2=N[C@@H]3CCc4cc(F)c(F)cc4[C@@H]3C2)CC1)c1cccs1.
What is the InChIKey of N-[[4-[[[(3aR,9bS)-7,8-difluoro-3a,4,5,9b-tetrahydro-1H-benzo[e]indol-2-yl]amino]methyl]cyclohexyl]methyl]thiophene-2-sulfonamide?
The InChIKey is UEBYKGMXHICXRR-DUDHFMMFSA-N. The full InChI is InChI=1S/C24H29F2N3O2S2/c25-20-10-17-7-8-22-19(18(17)11-21(20)26)12-23(29-22)27-13-15-3-5-16(6-4-15)14-28-33(30,31)24-2-1-9-32-24/h1-2,9-11,15-16,19,22,28H,3-8,12-14H2,(H,27,29)/t15?,16?,19-,22+/m0/s1.
What are the key properties of N-[[4-[[[(3aR,9bS)-7,8-difluoro-3a,4,5,9b-tetrahydro-1H-benzo[e]indol-2-yl]amino]methyl]cyclohexyl]methyl]thiophene-2-sulfonamide?
N-[[4-[[[(3aR,9bS)-7,8-difluoro-3a,4,5,9b-tetrahydro-1H-benzo[e]indol-2-yl]amino]methyl]cyclohexyl]methyl]thiophene-2-sulfonamide has a molecular weight of 493.65 g/mol, XLogP of 4.60, 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)-7,8-difluoro-3a,4,5,9b-tetrahydro-1H-benzo[e]indol-2-yl]amino]methyl]cyclohexyl]methyl]thiophene-2-sulfonamide is sourced from PubChem (CID 58582795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).