2-chloro-N-cyclopropyl-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]benzenesulfonamide

C38H43ClFN5O3S — CID 58727946

IUPAC2-chloro-N-cyclopropyl-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]benzenesulfonamide
SMILESCc1nc2ccccc2n1C1C[C@H]2CC[C@@H](C1)N2CCC1(c2cccc(F)c2)CCN(C(=O)c2cccc(S(=O)(=O)NC3CC3)c2Cl)CC1
InChIInChI=1S/C38H43ClFN5O3S/c1-25-41-33-9-2-3-10-34(33)45(25)31-23-29-14-15-30(24-31)44(29)21-18-38(26-6-4-7-27(40)22-26)16-19-43(20-17-38)37(46)32-8-5-11-35(36(32)39)49(47,48)42-28-12-13-28/h2-11,22,28-31,42H,12-21,23-24H2,1H3/t29-,30+,31?
InChIKeyMFGIQNZBYCRKQU-BETPUDKTSA-N
MW704.31 g/mol
LogP7.01
Rot. Bonds9

About 2-chloro-N-cyclopropyl-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]benzenesulfonamide

2-chloro-N-cyclopropyl-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]benzenesulfonamide (PubChem CID 58727946) has the molecular formula C38H43ClFN5O3S and a molecular weight of 704.31 g/mol. Its IUPAC name is 2-chloro-N-cyclopropyl-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]benzenesulfonamide.

Molecular Properties

Compound Name2-chloro-N-cyclopropyl-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]benzenesulfonamide
PubChem CID58727946
Molecular FormulaC38H43ClFN5O3S
Molecular Weight704.31 g/mol
Exact Mass703.28
IUPAC Name2-chloro-N-cyclopropyl-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]benzenesulfonamide
SMILESCc1nc2ccccc2n1C1C[C@H]2CC[C@@H](C1)N2CCC1(c2cccc(F)c2)CCN(C(=O)c2cccc(S(=O)(=O)NC3CC3)c2Cl)CC1
InChIInChI=1S/C38H43ClFN5O3S/c1-25-41-33-9-2-3-10-34(33)45(25)31-23-29-14-15-30(24-31)44(29)21-18-38(26-6-4-7-27(40)22-26)16-19-43(20-17-38)37(46)32-8-5-11-35(36(32)39)49(47,48)42-28-12-13-28/h2-11,22,28-31,42H,12-21,23-24H2,1H3/t29-,30+,31?
InChIKeyMFGIQNZBYCRKQU-BETPUDKTSA-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 ≤ 500704.31
LogP ≤ 57.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 2-chloro-N-cyclopropyl-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]benzenesulfonamide with MolForge

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Related Compounds

N-cyclopropyl-4-fluoro-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]benzenesulfonamide
CID 58728779
N-cyclopentyl-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]-2,4-dimethylbenzenesulfonamide
CID 10439903
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
N-tert-butyl-2-chloro-4-fluoro-5-[4-(3-fluorophenyl)-4-[2-[(1R,5S)-3-(2-methylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]piperidine-1-carbonyl]benzenesulfonamide
CID 58727766
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
N-[2,4-difluoro-5-[4-(3-fluorophenyl)-4-[2-[3-(2-methylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]piperidine-1-carbonyl]phenyl]methanesulfonamide
CID 54584296
[2-[4-[2-[3-(2-methylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]-4-phenylpiperidine-1-carbonyl]phenyl]sulfonylcarbamic acid
CID 90718042
N-cyclopropyl-2-[4-[2-[3-(2-methylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]-4-phenylpiperidine-1-carbonyl]benzamide
CID 58727742
N-cyclopropyl-5-[4-(3-fluorophenyl)-4-[2-[(1R,5S)-3-(2-methylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]piperidin-1-yl]-3,3-dimethyl-5-oxopentanamide
CID 58728729
4-chloro-2-[4-[2-[3-(2-methylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]-4-phenylpiperidine-1-carbonyl]-N-propylbenzenesulfonamide
CID 58728826
1,1,1-trifluoro-N-[2-fluoro-4-[4-(3-fluorophenyl)-4-[2-[3-(2-methylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]piperidine-1-carbonyl]phenyl]methanesulfonamide
CID 58728280
N-[(2S)-2,4-dichloro-1-[4-(3-fluorophenyl)-4-[2-[(1S,5R)-3-(2-methylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]piperidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]acetamide
CID 142910321

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-cyclopropyl-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]benzenesulfonamide?
The IUPAC name of 2-chloro-N-cyclopropyl-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]benzenesulfonamide (CID 58727946) is 2-chloro-N-cyclopropyl-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]benzenesulfonamide.
What is the SMILES notation for 2-chloro-N-cyclopropyl-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]benzenesulfonamide?
The canonical SMILES for 2-chloro-N-cyclopropyl-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]benzenesulfonamide is Cc1nc2ccccc2n1C1C[C@H]2CC[C@@H](C1)N2CCC1(c2cccc(F)c2)CCN(C(=O)c2cccc(S(=O)(=O)NC3CC3)c2Cl)CC1.
What is the InChIKey of 2-chloro-N-cyclopropyl-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]benzenesulfonamide?
The InChIKey is MFGIQNZBYCRKQU-BETPUDKTSA-N. The full InChI is InChI=1S/C38H43ClFN5O3S/c1-25-41-33-9-2-3-10-34(33)45(25)31-23-29-14-15-30(24-31)44(29)21-18-38(26-6-4-7-27(40)22-26)16-19-43(20-17-38)37(46)32-8-5-11-35(36(32)39)49(47,48)42-28-12-13-28/h2-11,22,28-31,42H,12-21,23-24H2,1H3/t29-,30+,31?.
What are the key properties of 2-chloro-N-cyclopropyl-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]benzenesulfonamide?
2-chloro-N-cyclopropyl-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]benzenesulfonamide has a molecular weight of 704.31 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 2-chloro-N-cyclopropyl-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]benzenesulfonamide is sourced from PubChem (CID 58727946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).