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

C28H41F2N3O3S — CID 142026712

IUPACN-[[4-[[(7,8-difluoro-1,3,3a,4,5,9b-hexahydrobenzo[e]indol-2-ylidene)amino]methyl]cyclohexyl]methyl]furan-2-sulfonamide;ethane
SMILESCC.CC.O=S(=O)(NCC1CCC(C/N=C2\CC3c4cc(F)c(F)cc4CCC3N2)CC1)c1ccco1
InChIInChI=1S/C24H29F2N3O3S.2C2H6/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;2*1-2/h1-2,9-11,15-16,19,22,28H,3-8,12-14H2,(H,27,29);2*1-2H3
InChIKeyCDLMKQRDMCJOHA-UHFFFAOYSA-N
MW537.72 g/mol
LogP6.19
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;ethane

N-[[4-[[(7,8-difluoro-1,3,3a,4,5,9b-hexahydrobenzo[e]indol-2-ylidene)amino]methyl]cyclohexyl]methyl]furan-2-sulfonamide;ethane (PubChem CID 142026712) has the molecular formula C28H41F2N3O3S and a molecular weight of 537.72 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;ethane.

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;ethane
PubChem CID142026712
Molecular FormulaC28H41F2N3O3S
Molecular Weight537.72 g/mol
Exact Mass537.28
IUPAC NameN-[[4-[[(7,8-difluoro-1,3,3a,4,5,9b-hexahydrobenzo[e]indol-2-ylidene)amino]methyl]cyclohexyl]methyl]furan-2-sulfonamide;ethane
SMILESCC.CC.O=S(=O)(NCC1CCC(C/N=C2\CC3c4cc(F)c(F)cc4CCC3N2)CC1)c1ccco1
InChIInChI=1S/C24H29F2N3O3S.2C2H6/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;2*1-2/h1-2,9-11,15-16,19,22,28H,3-8,12-14H2,(H,27,29);2*1-2H3
InChIKeyCDLMKQRDMCJOHA-UHFFFAOYSA-N
XLogP6.19
TPSA83.70 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500537.72
LogP ≤ 56.19
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;ethane 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
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
3-(cyclohexylmethyl)-7-fluoro-8-methyl-3a,4,5,9b-tetrahydro-1H-benzo[e]indol-2-imine;N-methylfuran-2-sulfonamide
CID 142026662

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;ethane?
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;ethane (CID 142026712) is N-[[4-[[(7,8-difluoro-1,3,3a,4,5,9b-hexahydrobenzo[e]indol-2-ylidene)amino]methyl]cyclohexyl]methyl]furan-2-sulfonamide;ethane.
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;ethane?
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;ethane is CC.CC.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;ethane?
The InChIKey is CDLMKQRDMCJOHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29F2N3O3S.2C2H6/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;2*1-2/h1-2,9-11,15-16,19,22,28H,3-8,12-14H2,(H,27,29);2*1-2H3.
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;ethane?
N-[[4-[[(7,8-difluoro-1,3,3a,4,5,9b-hexahydrobenzo[e]indol-2-ylidene)amino]methyl]cyclohexyl]methyl]furan-2-sulfonamide;ethane has a molecular weight of 537.72 g/mol, XLogP of 6.19, 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;ethane is sourced from PubChem (CID 142026712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).