4-chloro-N-ethyl-2-fluoro-5-[4-(3-fluorophenyl)-4-[2-[3-(2-methylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]piperidine-1-carbonyl]benzenesulfonamide

C37H42ClF2N5O3S — CID 54584294

IUPAC4-chloro-N-ethyl-2-fluoro-5-[4-(3-fluorophenyl)-4-[2-[3-(2-methylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]piperidine-1-carbonyl]benzenesulfonamide
SMILESCCNS(=O)(=O)c1cc(C(=O)N2CCC(CCN3C4CCC3CC(n3c(C)nc5ccccc53)C4)(c3cccc(F)c3)CC2)c(Cl)cc1F
InChIInChI=1S/C37H42ClF2N5O3S/c1-3-41-49(47,48)35-22-30(31(38)23-32(35)40)36(46)43-16-13-37(14-17-43,25-7-6-8-26(39)19-25)15-18-44-27-11-12-28(44)21-29(20-27)45-24(2)42-33-9-4-5-10-34(33)45/h4-10,19,22-23,27-29,41H,3,11-18,20-21H2,1-2H3
InChIKeyROPDYPBDQPZLDA-UHFFFAOYSA-N
MW710.29 g/mol
LogP7.01
Rot. Bonds9

About 4-chloro-N-ethyl-2-fluoro-5-[4-(3-fluorophenyl)-4-[2-[3-(2-methylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]piperidine-1-carbonyl]benzenesulfonamide

4-chloro-N-ethyl-2-fluoro-5-[4-(3-fluorophenyl)-4-[2-[3-(2-methylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]piperidine-1-carbonyl]benzenesulfonamide (PubChem CID 54584294) has the molecular formula C37H42ClF2N5O3S and a molecular weight of 710.29 g/mol. Its IUPAC name is 4-chloro-N-ethyl-2-fluoro-5-[4-(3-fluorophenyl)-4-[2-[3-(2-methylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]piperidine-1-carbonyl]benzenesulfonamide.

Molecular Properties

Compound Name4-chloro-N-ethyl-2-fluoro-5-[4-(3-fluorophenyl)-4-[2-[3-(2-methylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]piperidine-1-carbonyl]benzenesulfonamide
PubChem CID54584294
Molecular FormulaC37H42ClF2N5O3S
Molecular Weight710.29 g/mol
Exact Mass709.27
IUPAC Name4-chloro-N-ethyl-2-fluoro-5-[4-(3-fluorophenyl)-4-[2-[3-(2-methylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]piperidine-1-carbonyl]benzenesulfonamide
SMILESCCNS(=O)(=O)c1cc(C(=O)N2CCC(CCN3C4CCC3CC(n3c(C)nc5ccccc53)C4)(c3cccc(F)c3)CC2)c(Cl)cc1F
InChIInChI=1S/C37H42ClF2N5O3S/c1-3-41-49(47,48)35-22-30(31(38)23-32(35)40)36(46)43-16-13-37(14-17-43,25-7-6-8-26(39)19-25)15-18-44-27-11-12-28(44)21-29(20-27)45-24(2)42-33-9-4-5-10-34(33)45/h4-10,19,22-23,27-29,41H,3,11-18,20-21H2,1-2H3
InChIKeyROPDYPBDQPZLDA-UHFFFAOYSA-N
XLogP7.01
TPSA87.54 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500710.29
LogP ≤ 57.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 4-chloro-N-ethyl-2-fluoro-5-[4-(3-fluorophenyl)-4-[2-[3-(2-methylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]piperidine-1-carbonyl]benzenesulfonamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-ethyl-2-fluoro-5-[4-(3-fluorophenyl)-4-[2-[3-(2-methylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]piperidine-1-carbonyl]benzenesulfonamide?
The IUPAC name of 4-chloro-N-ethyl-2-fluoro-5-[4-(3-fluorophenyl)-4-[2-[3-(2-methylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]piperidine-1-carbonyl]benzenesulfonamide (CID 54584294) is 4-chloro-N-ethyl-2-fluoro-5-[4-(3-fluorophenyl)-4-[2-[3-(2-methylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]piperidine-1-carbonyl]benzenesulfonamide.
What is the SMILES notation for 4-chloro-N-ethyl-2-fluoro-5-[4-(3-fluorophenyl)-4-[2-[3-(2-methylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]piperidine-1-carbonyl]benzenesulfonamide?
The canonical SMILES for 4-chloro-N-ethyl-2-fluoro-5-[4-(3-fluorophenyl)-4-[2-[3-(2-methylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]piperidine-1-carbonyl]benzenesulfonamide is CCNS(=O)(=O)c1cc(C(=O)N2CCC(CCN3C4CCC3CC(n3c(C)nc5ccccc53)C4)(c3cccc(F)c3)CC2)c(Cl)cc1F.
What is the InChIKey of 4-chloro-N-ethyl-2-fluoro-5-[4-(3-fluorophenyl)-4-[2-[3-(2-methylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]piperidine-1-carbonyl]benzenesulfonamide?
The InChIKey is ROPDYPBDQPZLDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H42ClF2N5O3S/c1-3-41-49(47,48)35-22-30(31(38)23-32(35)40)36(46)43-16-13-37(14-17-43,25-7-6-8-26(39)19-25)15-18-44-27-11-12-28(44)21-29(20-27)45-24(2)42-33-9-4-5-10-34(33)45/h4-10,19,22-23,27-29,41H,3,11-18,20-21H2,1-2H3.
What are the key properties of 4-chloro-N-ethyl-2-fluoro-5-[4-(3-fluorophenyl)-4-[2-[3-(2-methylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]piperidine-1-carbonyl]benzenesulfonamide?
4-chloro-N-ethyl-2-fluoro-5-[4-(3-fluorophenyl)-4-[2-[3-(2-methylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]piperidine-1-carbonyl]benzenesulfonamide has a molecular weight of 710.29 g/mol, XLogP of 7.01, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-ethyl-2-fluoro-5-[4-(3-fluorophenyl)-4-[2-[3-(2-methylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]piperidine-1-carbonyl]benzenesulfonamide is sourced from PubChem (CID 54584294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).