N-[[4-[[(7,8-difluoro-1,3,3a,4,5,9b-hexahydrobenzo[e]indol-2-ylidene)amino]methyl]cyclohexyl]methyl]furan-2-sulfonamide

C24H29F2N3O3S — CID 142026713

IUPACN-[[4-[[(7,8-difluoro-1,3,3a,4,5,9b-hexahydrobenzo[e]indol-2-ylidene)amino]methyl]cyclohexyl]methyl]furan-2-sulfonamide
SMILESO=S(=O)(NCC1CCC(C/N=C2\CC3c4cc(F)c(F)cc4CCC3N2)CC1)c1ccco1
InChIInChI=1S/C24H29F2N3O3S/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)
InChIKeyOLMMAXGMYBYTGP-UHFFFAOYSA-N
MW477.58 g/mol
LogP4.13
Rot. Bonds6

About N-[[4-[[(7,8-difluoro-1,3,3a,4,5,9b-hexahydrobenzo[e]indol-2-ylidene)amino]methyl]cyclohexyl]methyl]furan-2-sulfonamide

N-[[4-[[(7,8-difluoro-1,3,3a,4,5,9b-hexahydrobenzo[e]indol-2-ylidene)amino]methyl]cyclohexyl]methyl]furan-2-sulfonamide (PubChem CID 142026713) has the molecular formula C24H29F2N3O3S and a molecular weight of 477.58 g/mol. Its IUPAC name is N-[[4-[[(7,8-difluoro-1,3,3a,4,5,9b-hexahydrobenzo[e]indol-2-ylidene)amino]methyl]cyclohexyl]methyl]furan-2-sulfonamide.

Molecular Properties

Compound NameN-[[4-[[(7,8-difluoro-1,3,3a,4,5,9b-hexahydrobenzo[e]indol-2-ylidene)amino]methyl]cyclohexyl]methyl]furan-2-sulfonamide
PubChem CID142026713
Molecular FormulaC24H29F2N3O3S
Molecular Weight477.58 g/mol
Exact Mass477.19
IUPAC NameN-[[4-[[(7,8-difluoro-1,3,3a,4,5,9b-hexahydrobenzo[e]indol-2-ylidene)amino]methyl]cyclohexyl]methyl]furan-2-sulfonamide
SMILESO=S(=O)(NCC1CCC(C/N=C2\CC3c4cc(F)c(F)cc4CCC3N2)CC1)c1ccco1
InChIInChI=1S/C24H29F2N3O3S/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)
InChIKeyOLMMAXGMYBYTGP-UHFFFAOYSA-N
XLogP4.13
TPSA83.70 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.58
LogP ≤ 54.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze N-[[4-[[(7,8-difluoro-1,3,3a,4,5,9b-hexahydrobenzo[e]indol-2-ylidene)amino]methyl]cyclohexyl]methyl]furan-2-sulfonamide with MolForge

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Related Compounds

N-[[4-[[[(3aR,9bS)-7,8-difluoro-3a,4,5,9b-tetrahydro-1H-benzo[e]indol-2-yl]amino]methyl]cyclohexyl]methyl]furan-2-sulfonamide
CID 58582778
N-[[4-[[(3aR,9bS)-7,8-difluoro-2-imino-3a,4,5,9b-tetrahydro-1H-benzo[e]indol-3-yl]methyl]cyclohexyl]methyl]furan-2-sulfonamide
CID 59978893
N-[[4-[[[(3aR,9bS)-7,8-difluoro-1,3,3a,4,5,9b-hexahydrobenzo[e]indol-2-ylidene]amino]methyl]cyclohexyl]methyl]furan-2-sulfonamide
CID 136636217
N-[[4-[(7,8-difluoro-2-imino-3a,4,5,9b-tetrahydro-1H-benzo[e]indol-3-yl)methyl]cyclohexyl]methyl]furan-2-sulfonamide
CID 9934750
3-(cyclohexylmethyl)-7-fluoro-8-methyl-3a,4,5,9b-tetrahydro-1H-benzo[e]indol-2-imine;N-methylfuran-2-sulfonamide
CID 142026662
N-[[4-[[(7,8-difluoro-1,3,3a,4,5,9b-hexahydrobenzo[e]indol-2-ylidene)amino]methyl]cyclohexyl]methyl]furan-2-sulfonamide;ethane
CID 142026712

Frequently Asked Questions

What is the IUPAC name of N-[[4-[[(7,8-difluoro-1,3,3a,4,5,9b-hexahydrobenzo[e]indol-2-ylidene)amino]methyl]cyclohexyl]methyl]furan-2-sulfonamide?
The IUPAC name of N-[[4-[[(7,8-difluoro-1,3,3a,4,5,9b-hexahydrobenzo[e]indol-2-ylidene)amino]methyl]cyclohexyl]methyl]furan-2-sulfonamide (CID 142026713) is N-[[4-[[(7,8-difluoro-1,3,3a,4,5,9b-hexahydrobenzo[e]indol-2-ylidene)amino]methyl]cyclohexyl]methyl]furan-2-sulfonamide.
What is the SMILES notation for N-[[4-[[(7,8-difluoro-1,3,3a,4,5,9b-hexahydrobenzo[e]indol-2-ylidene)amino]methyl]cyclohexyl]methyl]furan-2-sulfonamide?
The canonical SMILES for N-[[4-[[(7,8-difluoro-1,3,3a,4,5,9b-hexahydrobenzo[e]indol-2-ylidene)amino]methyl]cyclohexyl]methyl]furan-2-sulfonamide is O=S(=O)(NCC1CCC(C/N=C2\CC3c4cc(F)c(F)cc4CCC3N2)CC1)c1ccco1.
What is the InChIKey of N-[[4-[[(7,8-difluoro-1,3,3a,4,5,9b-hexahydrobenzo[e]indol-2-ylidene)amino]methyl]cyclohexyl]methyl]furan-2-sulfonamide?
The InChIKey is OLMMAXGMYBYTGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29F2N3O3S/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).
What are the key properties of N-[[4-[[(7,8-difluoro-1,3,3a,4,5,9b-hexahydrobenzo[e]indol-2-ylidene)amino]methyl]cyclohexyl]methyl]furan-2-sulfonamide?
N-[[4-[[(7,8-difluoro-1,3,3a,4,5,9b-hexahydrobenzo[e]indol-2-ylidene)amino]methyl]cyclohexyl]methyl]furan-2-sulfonamide has a molecular weight of 477.58 g/mol, XLogP of 4.13, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-[[(7,8-difluoro-1,3,3a,4,5,9b-hexahydrobenzo[e]indol-2-ylidene)amino]methyl]cyclohexyl]methyl]furan-2-sulfonamide is sourced from PubChem (CID 142026713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).