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

C36H41ClFN5O3S — CID 54582358

IUPACN-[4-chloro-3-[4-(3-fluorophenyl)-4-[2-[3-(2-methylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]piperidine-1-carbonyl]phenyl]methanesulfonamide
SMILESCc1nc2ccccc2n1C1CC2CCC(C1)N2CCC1(c2cccc(F)c2)CCN(C(=O)c2cc(NS(C)(=O)=O)ccc2Cl)CC1
InChIInChI=1S/C36H41ClFN5O3S/c1-24-39-33-8-3-4-9-34(33)43(24)30-22-28-11-12-29(23-30)42(28)19-16-36(25-6-5-7-26(38)20-25)14-17-41(18-15-36)35(44)31-21-27(10-13-32(31)37)40-47(2,45)46/h3-10,13,20-21,28-30,40H,11-12,14-19,22-23H2,1-2H3
InChIKeyQDNYTPPKWHGRTA-UHFFFAOYSA-N
MW678.27 g/mol
LogP6.94
Rot. Bonds8

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

N-[4-chloro-3-[4-(3-fluorophenyl)-4-[2-[3-(2-methylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]piperidine-1-carbonyl]phenyl]methanesulfonamide (PubChem CID 54582358) has the molecular formula C36H41ClFN5O3S and a molecular weight of 678.27 g/mol. Its IUPAC name is N-[4-chloro-3-[4-(3-fluorophenyl)-4-[2-[3-(2-methylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]piperidine-1-carbonyl]phenyl]methanesulfonamide.

Molecular Properties

Compound NameN-[4-chloro-3-[4-(3-fluorophenyl)-4-[2-[3-(2-methylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]piperidine-1-carbonyl]phenyl]methanesulfonamide
PubChem CID54582358
Molecular FormulaC36H41ClFN5O3S
Molecular Weight678.27 g/mol
Exact Mass677.26
IUPAC NameN-[4-chloro-3-[4-(3-fluorophenyl)-4-[2-[3-(2-methylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]piperidine-1-carbonyl]phenyl]methanesulfonamide
SMILESCc1nc2ccccc2n1C1CC2CCC(C1)N2CCC1(c2cccc(F)c2)CCN(C(=O)c2cc(NS(C)(=O)=O)ccc2Cl)CC1
InChIInChI=1S/C36H41ClFN5O3S/c1-24-39-33-8-3-4-9-34(33)43(24)30-22-28-11-12-29(23-30)42(28)19-16-36(25-6-5-7-26(38)20-25)14-17-41(18-15-36)35(44)31-21-27(10-13-32(31)37)40-47(2,45)46/h3-10,13,20-21,28-30,40H,11-12,14-19,22-23H2,1-2H3
InChIKeyQDNYTPPKWHGRTA-UHFFFAOYSA-N
XLogP6.94
TPSA87.54 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500678.27
LogP ≤ 56.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

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Frequently Asked Questions

What is the IUPAC name of N-[4-chloro-3-[4-(3-fluorophenyl)-4-[2-[3-(2-methylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]piperidine-1-carbonyl]phenyl]methanesulfonamide?
The IUPAC name of N-[4-chloro-3-[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 54582358) is N-[4-chloro-3-[4-(3-fluorophenyl)-4-[2-[3-(2-methylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]piperidine-1-carbonyl]phenyl]methanesulfonamide.
What is the SMILES notation for N-[4-chloro-3-[4-(3-fluorophenyl)-4-[2-[3-(2-methylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]piperidine-1-carbonyl]phenyl]methanesulfonamide?
The canonical SMILES for N-[4-chloro-3-[4-(3-fluorophenyl)-4-[2-[3-(2-methylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]piperidine-1-carbonyl]phenyl]methanesulfonamide is Cc1nc2ccccc2n1C1CC2CCC(C1)N2CCC1(c2cccc(F)c2)CCN(C(=O)c2cc(NS(C)(=O)=O)ccc2Cl)CC1.
What is the InChIKey of N-[4-chloro-3-[4-(3-fluorophenyl)-4-[2-[3-(2-methylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]piperidine-1-carbonyl]phenyl]methanesulfonamide?
The InChIKey is QDNYTPPKWHGRTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H41ClFN5O3S/c1-24-39-33-8-3-4-9-34(33)43(24)30-22-28-11-12-29(23-30)42(28)19-16-36(25-6-5-7-26(38)20-25)14-17-41(18-15-36)35(44)31-21-27(10-13-32(31)37)40-47(2,45)46/h3-10,13,20-21,28-30,40H,11-12,14-19,22-23H2,1-2H3.
What are the key properties of N-[4-chloro-3-[4-(3-fluorophenyl)-4-[2-[3-(2-methylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]piperidine-1-carbonyl]phenyl]methanesulfonamide?
N-[4-chloro-3-[4-(3-fluorophenyl)-4-[2-[3-(2-methylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]piperidine-1-carbonyl]phenyl]methanesulfonamide has a molecular weight of 678.27 g/mol, XLogP of 6.94, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-chloro-3-[4-(3-fluorophenyl)-4-[2-[3-(2-methylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]piperidine-1-carbonyl]phenyl]methanesulfonamide is sourced from PubChem (CID 54582358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).