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

C38H46ClN5O3S — CID 58728634

IUPAC2-chloro-5-[4-[2-[(1R,5S)-3-(2-methylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]-4-phenylpiperidine-1-carbonyl]-N-propylbenzenesulfonamide
SMILESCCCNS(=O)(=O)c1cc(C(=O)N2CCC(CCN3[C@@H]4CC[C@H]3CC(n3c(C)nc5ccccc53)C4)(c3ccccc3)CC2)ccc1Cl
InChIInChI=1S/C38H46ClN5O3S/c1-3-20-40-48(46,47)36-24-28(13-16-33(36)39)37(45)42-21-17-38(18-22-42,29-9-5-4-6-10-29)19-23-43-30-14-15-31(43)26-32(25-30)44-27(2)41-34-11-7-8-12-35(34)44/h4-13,16,24,30-32,40H,3,14-15,17-23,25-26H2,1-2H3/t30-,31+,32?
InChIKeyXCFSHFPLIAYUBL-BCFRNYDHSA-N
MW688.34 g/mol
LogP7.12
Rot. Bonds10

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

2-chloro-5-[4-[2-[(1R,5S)-3-(2-methylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]-4-phenylpiperidine-1-carbonyl]-N-propylbenzenesulfonamide (PubChem CID 58728634) has the molecular formula C38H46ClN5O3S and a molecular weight of 688.34 g/mol. Its IUPAC name is 2-chloro-5-[4-[2-[(1R,5S)-3-(2-methylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]-4-phenylpiperidine-1-carbonyl]-N-propylbenzenesulfonamide.

Molecular Properties

Compound Name2-chloro-5-[4-[2-[(1R,5S)-3-(2-methylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]-4-phenylpiperidine-1-carbonyl]-N-propylbenzenesulfonamide
PubChem CID58728634
Molecular FormulaC38H46ClN5O3S
Molecular Weight688.34 g/mol
Exact Mass687.30
IUPAC Name2-chloro-5-[4-[2-[(1R,5S)-3-(2-methylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]-4-phenylpiperidine-1-carbonyl]-N-propylbenzenesulfonamide
SMILESCCCNS(=O)(=O)c1cc(C(=O)N2CCC(CCN3[C@@H]4CC[C@H]3CC(n3c(C)nc5ccccc53)C4)(c3ccccc3)CC2)ccc1Cl
InChIInChI=1S/C38H46ClN5O3S/c1-3-20-40-48(46,47)36-24-28(13-16-33(36)39)37(45)42-21-17-38(18-22-42,29-9-5-4-6-10-29)19-23-43-30-14-15-31(43)26-32(25-30)44-27(2)41-34-11-7-8-12-35(34)44/h4-13,16,24,30-32,40H,3,14-15,17-23,25-26H2,1-2H3/t30-,31+,32?
InChIKeyXCFSHFPLIAYUBL-BCFRNYDHSA-N
XLogP7.12
TPSA87.54 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500688.34
LogP ≤ 57.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-5-[4-[2-[(1R,5S)-3-(2-methylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]-4-phenylpiperidine-1-carbonyl]-N-propylbenzenesulfonamide?
The IUPAC name of 2-chloro-5-[4-[2-[(1R,5S)-3-(2-methylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]-4-phenylpiperidine-1-carbonyl]-N-propylbenzenesulfonamide (CID 58728634) is 2-chloro-5-[4-[2-[(1R,5S)-3-(2-methylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]-4-phenylpiperidine-1-carbonyl]-N-propylbenzenesulfonamide.
What is the SMILES notation for 2-chloro-5-[4-[2-[(1R,5S)-3-(2-methylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]-4-phenylpiperidine-1-carbonyl]-N-propylbenzenesulfonamide?
The canonical SMILES for 2-chloro-5-[4-[2-[(1R,5S)-3-(2-methylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]-4-phenylpiperidine-1-carbonyl]-N-propylbenzenesulfonamide is CCCNS(=O)(=O)c1cc(C(=O)N2CCC(CCN3[C@@H]4CC[C@H]3CC(n3c(C)nc5ccccc53)C4)(c3ccccc3)CC2)ccc1Cl.
What is the InChIKey of 2-chloro-5-[4-[2-[(1R,5S)-3-(2-methylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]-4-phenylpiperidine-1-carbonyl]-N-propylbenzenesulfonamide?
The InChIKey is XCFSHFPLIAYUBL-BCFRNYDHSA-N. The full InChI is InChI=1S/C38H46ClN5O3S/c1-3-20-40-48(46,47)36-24-28(13-16-33(36)39)37(45)42-21-17-38(18-22-42,29-9-5-4-6-10-29)19-23-43-30-14-15-31(43)26-32(25-30)44-27(2)41-34-11-7-8-12-35(34)44/h4-13,16,24,30-32,40H,3,14-15,17-23,25-26H2,1-2H3/t30-,31+,32?.
What are the key properties of 2-chloro-5-[4-[2-[(1R,5S)-3-(2-methylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]-4-phenylpiperidine-1-carbonyl]-N-propylbenzenesulfonamide?
2-chloro-5-[4-[2-[(1R,5S)-3-(2-methylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]-4-phenylpiperidine-1-carbonyl]-N-propylbenzenesulfonamide has a molecular weight of 688.34 g/mol, XLogP of 7.12, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-5-[4-[2-[(1R,5S)-3-(2-methylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]-4-phenylpiperidine-1-carbonyl]-N-propylbenzenesulfonamide is sourced from PubChem (CID 58728634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).