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

C24H29F2N3O2S2 — CID 59978936

IUPACN-[[4-[[(3aR,9bS)-7,8-difluoro-2-imino-3a,4,5,9b-tetrahydro-1H-benzo[e]indol-3-yl]methyl]cyclohexyl]methyl]thiophene-2-sulfonamide
SMILES[H]/N=C1\C[C@H]2c3cc(F)c(F)cc3CC[C@H]2N1CC1CCC(CNS(=O)(=O)c2cccs2)CC1
InChIInChI=1S/C24H29F2N3O2S2/c25-20-10-17-7-8-22-19(18(17)11-21(20)26)12-23(27)29(22)14-16-5-3-15(4-6-16)13-28-33(30,31)24-2-1-9-32-24/h1-2,9-11,15-16,19,22,27-28H,3-8,12-14H2/b27-23+/t15?,16?,19-,22+/m0/s1
InChIKeyRCEWHFIQXJOZMT-IUDNZNIXSA-N
MW493.65 g/mol
LogP4.89
Rot. Bonds6

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

N-[[4-[[(3aR,9bS)-7,8-difluoro-2-imino-3a,4,5,9b-tetrahydro-1H-benzo[e]indol-3-yl]methyl]cyclohexyl]methyl]thiophene-2-sulfonamide (PubChem CID 59978936) 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-2-imino-3a,4,5,9b-tetrahydro-1H-benzo[e]indol-3-yl]methyl]cyclohexyl]methyl]thiophene-2-sulfonamide.

Molecular Properties

Compound NameN-[[4-[[(3aR,9bS)-7,8-difluoro-2-imino-3a,4,5,9b-tetrahydro-1H-benzo[e]indol-3-yl]methyl]cyclohexyl]methyl]thiophene-2-sulfonamide
PubChem CID59978936
Molecular FormulaC24H29F2N3O2S2
Molecular Weight493.65 g/mol
Exact Mass493.17
IUPAC NameN-[[4-[[(3aR,9bS)-7,8-difluoro-2-imino-3a,4,5,9b-tetrahydro-1H-benzo[e]indol-3-yl]methyl]cyclohexyl]methyl]thiophene-2-sulfonamide
SMILES[H]/N=C1\C[C@H]2c3cc(F)c(F)cc3CC[C@H]2N1CC1CCC(CNS(=O)(=O)c2cccs2)CC1
InChIInChI=1S/C24H29F2N3O2S2/c25-20-10-17-7-8-22-19(18(17)11-21(20)26)12-23(27)29(22)14-16-5-3-15(4-6-16)13-28-33(30,31)24-2-1-9-32-24/h1-2,9-11,15-16,19,22,27-28H,3-8,12-14H2/b27-23+/t15?,16?,19-,22+/m0/s1
InChIKeyRCEWHFIQXJOZMT-IUDNZNIXSA-N
XLogP4.89
TPSA73.26 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.65
LogP ≤ 54.89
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)-7,8-difluoro-2-imino-3a,4,5,9b-tetrahydro-1H-benzo[e]indol-3-yl]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-2-imino-3a,4,5,9b-tetrahydro-1H-benzo[e]indol-3-yl]methyl]cyclohexyl]methyl]thiophene-2-sulfonamide?
The IUPAC name of N-[[4-[[(3aR,9bS)-7,8-difluoro-2-imino-3a,4,5,9b-tetrahydro-1H-benzo[e]indol-3-yl]methyl]cyclohexyl]methyl]thiophene-2-sulfonamide (CID 59978936) is N-[[4-[[(3aR,9bS)-7,8-difluoro-2-imino-3a,4,5,9b-tetrahydro-1H-benzo[e]indol-3-yl]methyl]cyclohexyl]methyl]thiophene-2-sulfonamide.
What is the SMILES notation for N-[[4-[[(3aR,9bS)-7,8-difluoro-2-imino-3a,4,5,9b-tetrahydro-1H-benzo[e]indol-3-yl]methyl]cyclohexyl]methyl]thiophene-2-sulfonamide?
The canonical SMILES for N-[[4-[[(3aR,9bS)-7,8-difluoro-2-imino-3a,4,5,9b-tetrahydro-1H-benzo[e]indol-3-yl]methyl]cyclohexyl]methyl]thiophene-2-sulfonamide is [H]/N=C1\C[C@H]2c3cc(F)c(F)cc3CC[C@H]2N1CC1CCC(CNS(=O)(=O)c2cccs2)CC1.
What is the InChIKey of N-[[4-[[(3aR,9bS)-7,8-difluoro-2-imino-3a,4,5,9b-tetrahydro-1H-benzo[e]indol-3-yl]methyl]cyclohexyl]methyl]thiophene-2-sulfonamide?
The InChIKey is RCEWHFIQXJOZMT-IUDNZNIXSA-N. The full InChI is InChI=1S/C24H29F2N3O2S2/c25-20-10-17-7-8-22-19(18(17)11-21(20)26)12-23(27)29(22)14-16-5-3-15(4-6-16)13-28-33(30,31)24-2-1-9-32-24/h1-2,9-11,15-16,19,22,27-28H,3-8,12-14H2/b27-23+/t15?,16?,19-,22+/m0/s1.
What are the key properties of N-[[4-[[(3aR,9bS)-7,8-difluoro-2-imino-3a,4,5,9b-tetrahydro-1H-benzo[e]indol-3-yl]methyl]cyclohexyl]methyl]thiophene-2-sulfonamide?
N-[[4-[[(3aR,9bS)-7,8-difluoro-2-imino-3a,4,5,9b-tetrahydro-1H-benzo[e]indol-3-yl]methyl]cyclohexyl]methyl]thiophene-2-sulfonamide has a molecular weight of 493.65 g/mol, XLogP of 4.89, 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)-7,8-difluoro-2-imino-3a,4,5,9b-tetrahydro-1H-benzo[e]indol-3-yl]methyl]cyclohexyl]methyl]thiophene-2-sulfonamide is sourced from PubChem (CID 59978936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).