2,4-dichloro-3-[4-(3-fluorophenyl)-4-[2-[3-(2-methylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]piperidine-1-carbonyl]-N-methylbenzenesulfonamide

C36H40Cl2FN5O3S — CID 58727779

IUPAC2,4-dichloro-3-[4-(3-fluorophenyl)-4-[2-[3-(2-methylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]piperidine-1-carbonyl]-N-methylbenzenesulfonamide
SMILESCNS(=O)(=O)c1ccc(Cl)c(C(=O)N2CCC(CCN3C4CCC3CC(n3c(C)nc5ccccc53)C4)(c3cccc(F)c3)CC2)c1Cl
InChIInChI=1S/C36H40Cl2FN5O3S/c1-23-41-30-8-3-4-9-31(30)44(23)28-21-26-10-11-27(22-28)43(26)19-16-36(24-6-5-7-25(39)20-24)14-17-42(18-15-36)35(45)33-29(37)12-13-32(34(33)38)48(46,47)40-2/h3-9,12-13,20,26-28,40H,10-11,14-19,21-22H2,1-2H3
InChIKeyIFDPMSRHHIXQOV-UHFFFAOYSA-N
MW712.72 g/mol
LogP7.13
Rot. Bonds8

About 2,4-dichloro-3-[4-(3-fluorophenyl)-4-[2-[3-(2-methylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]piperidine-1-carbonyl]-N-methylbenzenesulfonamide

2,4-dichloro-3-[4-(3-fluorophenyl)-4-[2-[3-(2-methylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]piperidine-1-carbonyl]-N-methylbenzenesulfonamide (PubChem CID 58727779) has the molecular formula C36H40Cl2FN5O3S and a molecular weight of 712.72 g/mol. Its IUPAC name is 2,4-dichloro-3-[4-(3-fluorophenyl)-4-[2-[3-(2-methylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]piperidine-1-carbonyl]-N-methylbenzenesulfonamide.

Molecular Properties

Compound Name2,4-dichloro-3-[4-(3-fluorophenyl)-4-[2-[3-(2-methylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]piperidine-1-carbonyl]-N-methylbenzenesulfonamide
PubChem CID58727779
Molecular FormulaC36H40Cl2FN5O3S
Molecular Weight712.72 g/mol
Exact Mass711.22
IUPAC Name2,4-dichloro-3-[4-(3-fluorophenyl)-4-[2-[3-(2-methylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]piperidine-1-carbonyl]-N-methylbenzenesulfonamide
SMILESCNS(=O)(=O)c1ccc(Cl)c(C(=O)N2CCC(CCN3C4CCC3CC(n3c(C)nc5ccccc53)C4)(c3cccc(F)c3)CC2)c1Cl
InChIInChI=1S/C36H40Cl2FN5O3S/c1-23-41-30-8-3-4-9-31(30)44(23)28-21-26-10-11-27(22-28)43(26)19-16-36(24-6-5-7-25(39)20-24)14-17-42(18-15-36)35(45)33-29(37)12-13-32(34(33)38)48(46,47)40-2/h3-9,12-13,20,26-28,40H,10-11,14-19,21-22H2,1-2H3
InChIKeyIFDPMSRHHIXQOV-UHFFFAOYSA-N
XLogP7.13
TPSA87.54 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500712.72
LogP ≤ 57.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 2,4-dichloro-3-[4-(3-fluorophenyl)-4-[2-[3-(2-methylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]piperidine-1-carbonyl]-N-methylbenzenesulfonamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2,4-dichloro-3-[4-(3-fluorophenyl)-4-[2-[3-(2-methylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]piperidine-1-carbonyl]-N-methylbenzenesulfonamide?
The IUPAC name of 2,4-dichloro-3-[4-(3-fluorophenyl)-4-[2-[3-(2-methylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]piperidine-1-carbonyl]-N-methylbenzenesulfonamide (CID 58727779) is 2,4-dichloro-3-[4-(3-fluorophenyl)-4-[2-[3-(2-methylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]piperidine-1-carbonyl]-N-methylbenzenesulfonamide.
What is the SMILES notation for 2,4-dichloro-3-[4-(3-fluorophenyl)-4-[2-[3-(2-methylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]piperidine-1-carbonyl]-N-methylbenzenesulfonamide?
The canonical SMILES for 2,4-dichloro-3-[4-(3-fluorophenyl)-4-[2-[3-(2-methylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]piperidine-1-carbonyl]-N-methylbenzenesulfonamide is CNS(=O)(=O)c1ccc(Cl)c(C(=O)N2CCC(CCN3C4CCC3CC(n3c(C)nc5ccccc53)C4)(c3cccc(F)c3)CC2)c1Cl.
What is the InChIKey of 2,4-dichloro-3-[4-(3-fluorophenyl)-4-[2-[3-(2-methylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]piperidine-1-carbonyl]-N-methylbenzenesulfonamide?
The InChIKey is IFDPMSRHHIXQOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H40Cl2FN5O3S/c1-23-41-30-8-3-4-9-31(30)44(23)28-21-26-10-11-27(22-28)43(26)19-16-36(24-6-5-7-25(39)20-24)14-17-42(18-15-36)35(45)33-29(37)12-13-32(34(33)38)48(46,47)40-2/h3-9,12-13,20,26-28,40H,10-11,14-19,21-22H2,1-2H3.
What are the key properties of 2,4-dichloro-3-[4-(3-fluorophenyl)-4-[2-[3-(2-methylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]piperidine-1-carbonyl]-N-methylbenzenesulfonamide?
2,4-dichloro-3-[4-(3-fluorophenyl)-4-[2-[3-(2-methylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]piperidine-1-carbonyl]-N-methylbenzenesulfonamide has a molecular weight of 712.72 g/mol, XLogP of 7.13, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-dichloro-3-[4-(3-fluorophenyl)-4-[2-[3-(2-methylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]piperidine-1-carbonyl]-N-methylbenzenesulfonamide is sourced from PubChem (CID 58727779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).