2,4-dichloro-3-[4-(3-fluorophenyl)-4-[2-[(1R,5S)-3-(2-methylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]piperidine-1-carbonyl]-N-propylbenzenesulfonamide

C38H44Cl2FN5O3S — CID 58727918

IUPAC2,4-dichloro-3-[4-(3-fluorophenyl)-4-[2-[(1R,5S)-3-(2-methylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]piperidine-1-carbonyl]-N-propylbenzenesulfonamide
SMILESCCCNS(=O)(=O)c1ccc(Cl)c(C(=O)N2CCC(CCN3[C@@H]4CC[C@H]3CC(n3c(C)nc5ccccc53)C4)(c3cccc(F)c3)CC2)c1Cl
InChIInChI=1S/C38H44Cl2FN5O3S/c1-3-18-42-50(48,49)34-14-13-31(39)35(36(34)40)37(47)44-19-15-38(16-20-44,26-7-6-8-27(41)22-26)17-21-45-28-11-12-29(45)24-30(23-28)46-25(2)43-32-9-4-5-10-33(32)46/h4-10,13-14,22,28-30,42H,3,11-12,15-21,23-24H2,1-2H3/t28-,29+,30?
InChIKeyIRBJYBOASYPLPI-BWMKXQIXSA-N
MW740.77 g/mol
LogP7.91
Rot. Bonds10

About 2,4-dichloro-3-[4-(3-fluorophenyl)-4-[2-[(1R,5S)-3-(2-methylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]piperidine-1-carbonyl]-N-propylbenzenesulfonamide

2,4-dichloro-3-[4-(3-fluorophenyl)-4-[2-[(1R,5S)-3-(2-methylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]piperidine-1-carbonyl]-N-propylbenzenesulfonamide (PubChem CID 58727918) has the molecular formula C38H44Cl2FN5O3S and a molecular weight of 740.77 g/mol. Its IUPAC name is 2,4-dichloro-3-[4-(3-fluorophenyl)-4-[2-[(1R,5S)-3-(2-methylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]piperidine-1-carbonyl]-N-propylbenzenesulfonamide.

Molecular Properties

Compound Name2,4-dichloro-3-[4-(3-fluorophenyl)-4-[2-[(1R,5S)-3-(2-methylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]piperidine-1-carbonyl]-N-propylbenzenesulfonamide
PubChem CID58727918
Molecular FormulaC38H44Cl2FN5O3S
Molecular Weight740.77 g/mol
Exact Mass739.25
IUPAC Name2,4-dichloro-3-[4-(3-fluorophenyl)-4-[2-[(1R,5S)-3-(2-methylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]piperidine-1-carbonyl]-N-propylbenzenesulfonamide
SMILESCCCNS(=O)(=O)c1ccc(Cl)c(C(=O)N2CCC(CCN3[C@@H]4CC[C@H]3CC(n3c(C)nc5ccccc53)C4)(c3cccc(F)c3)CC2)c1Cl
InChIInChI=1S/C38H44Cl2FN5O3S/c1-3-18-42-50(48,49)34-14-13-31(39)35(36(34)40)37(47)44-19-15-38(16-20-44,26-7-6-8-27(41)22-26)17-21-45-28-11-12-29(45)24-30(23-28)46-25(2)43-32-9-4-5-10-33(32)46/h4-10,13-14,22,28-30,42H,3,11-12,15-21,23-24H2,1-2H3/t28-,29+,30?
InChIKeyIRBJYBOASYPLPI-BWMKXQIXSA-N
XLogP7.91
TPSA87.54 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500740.77
LogP ≤ 57.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 2,4-dichloro-3-[4-(3-fluorophenyl)-4-[2-[(1R,5S)-3-(2-methylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]piperidine-1-carbonyl]-N-propylbenzenesulfonamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2,4-dichloro-3-[4-(3-fluorophenyl)-4-[2-[(1R,5S)-3-(2-methylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]piperidine-1-carbonyl]-N-propylbenzenesulfonamide?
The IUPAC name of 2,4-dichloro-3-[4-(3-fluorophenyl)-4-[2-[(1R,5S)-3-(2-methylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]piperidine-1-carbonyl]-N-propylbenzenesulfonamide (CID 58727918) is 2,4-dichloro-3-[4-(3-fluorophenyl)-4-[2-[(1R,5S)-3-(2-methylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]piperidine-1-carbonyl]-N-propylbenzenesulfonamide.
What is the SMILES notation for 2,4-dichloro-3-[4-(3-fluorophenyl)-4-[2-[(1R,5S)-3-(2-methylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]piperidine-1-carbonyl]-N-propylbenzenesulfonamide?
The canonical SMILES for 2,4-dichloro-3-[4-(3-fluorophenyl)-4-[2-[(1R,5S)-3-(2-methylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]piperidine-1-carbonyl]-N-propylbenzenesulfonamide is CCCNS(=O)(=O)c1ccc(Cl)c(C(=O)N2CCC(CCN3[C@@H]4CC[C@H]3CC(n3c(C)nc5ccccc53)C4)(c3cccc(F)c3)CC2)c1Cl.
What is the InChIKey of 2,4-dichloro-3-[4-(3-fluorophenyl)-4-[2-[(1R,5S)-3-(2-methylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]piperidine-1-carbonyl]-N-propylbenzenesulfonamide?
The InChIKey is IRBJYBOASYPLPI-BWMKXQIXSA-N. The full InChI is InChI=1S/C38H44Cl2FN5O3S/c1-3-18-42-50(48,49)34-14-13-31(39)35(36(34)40)37(47)44-19-15-38(16-20-44,26-7-6-8-27(41)22-26)17-21-45-28-11-12-29(45)24-30(23-28)46-25(2)43-32-9-4-5-10-33(32)46/h4-10,13-14,22,28-30,42H,3,11-12,15-21,23-24H2,1-2H3/t28-,29+,30?.
What are the key properties of 2,4-dichloro-3-[4-(3-fluorophenyl)-4-[2-[(1R,5S)-3-(2-methylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]piperidine-1-carbonyl]-N-propylbenzenesulfonamide?
2,4-dichloro-3-[4-(3-fluorophenyl)-4-[2-[(1R,5S)-3-(2-methylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]piperidine-1-carbonyl]-N-propylbenzenesulfonamide has a molecular weight of 740.77 g/mol, XLogP of 7.91, 10 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-[(1R,5S)-3-(2-methylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]piperidine-1-carbonyl]-N-propylbenzenesulfonamide is sourced from PubChem (CID 58727918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).