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

C35H38Cl2FN5O3S — CID 54581077

IUPAC2-chloro-5-[4-(4-chloro-3-fluorophenyl)-4-[2-[3-(2-methylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]piperidine-1-carbonyl]benzenesulfonamide
SMILESCc1nc2ccccc2n1C1CC2CCC(C1)N2CCC1(c2ccc(Cl)c(F)c2)CCN(C(=O)c2ccc(Cl)c(S(N)(=O)=O)c2)CC1
InChIInChI=1S/C35H38Cl2FN5O3S/c1-22-40-31-4-2-3-5-32(31)43(22)27-20-25-8-9-26(21-27)42(25)17-14-35(24-7-11-28(36)30(38)19-24)12-15-41(16-13-35)34(44)23-6-10-29(37)33(18-23)47(39,45)46/h2-7,10-11,18-19,25-27H,8-9,12-17,20-21H2,1H3,(H2,39,45,46)
InChIKeyFDOKOHKREXFVQN-UHFFFAOYSA-N
MW698.69 g/mol
LogP6.87
Rot. Bonds7

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

2-chloro-5-[4-(4-chloro-3-fluorophenyl)-4-[2-[3-(2-methylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]piperidine-1-carbonyl]benzenesulfonamide (PubChem CID 54581077) has the molecular formula C35H38Cl2FN5O3S and a molecular weight of 698.69 g/mol. Its IUPAC name is 2-chloro-5-[4-(4-chloro-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 Name2-chloro-5-[4-(4-chloro-3-fluorophenyl)-4-[2-[3-(2-methylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]piperidine-1-carbonyl]benzenesulfonamide
PubChem CID54581077
Molecular FormulaC35H38Cl2FN5O3S
Molecular Weight698.69 g/mol
Exact Mass697.21
IUPAC Name2-chloro-5-[4-(4-chloro-3-fluorophenyl)-4-[2-[3-(2-methylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]piperidine-1-carbonyl]benzenesulfonamide
SMILESCc1nc2ccccc2n1C1CC2CCC(C1)N2CCC1(c2ccc(Cl)c(F)c2)CCN(C(=O)c2ccc(Cl)c(S(N)(=O)=O)c2)CC1
InChIInChI=1S/C35H38Cl2FN5O3S/c1-22-40-31-4-2-3-5-32(31)43(22)27-20-25-8-9-26(21-27)42(25)17-14-35(24-7-11-28(36)30(38)19-24)12-15-41(16-13-35)34(44)23-6-10-29(37)33(18-23)47(39,45)46/h2-7,10-11,18-19,25-27H,8-9,12-17,20-21H2,1H3,(H2,39,45,46)
InChIKeyFDOKOHKREXFVQN-UHFFFAOYSA-N
XLogP6.87
TPSA101.53 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500698.69
LogP ≤ 56.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-chloro-5-[4-[2-[3-(2-methylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]-4-(3-methylsulfanylphenyl)piperidine-1-carbonyl]benzenesulfonamide
CID 54581079
2-chloro-5-[4-[2-[(1R,5S)-3-(2-methylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]-4-(3-methylsulfanylphenyl)piperidine-1-carbonyl]benzenesulfonamide
CID 53260404
N-[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]phenyl]sulfonylpropanamide
CID 58728828
2-chloro-N-methoxy-5-[4-[2-[(1R,5S)-3-(2-methylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]-4-phenylpiperidine-1-carbonyl]benzenesulfonamide
CID 58727970
tert-butyl 4-(4-chloro-3-fluorophenyl)-4-[2-[3-(2-methylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]piperidine-1-carboxylate
CID 68677670
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
N'-[2-chloro-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]phenyl]sulfonyl-N,N-dimethylmethanimidamide
CID 70931003
4-[4-[2-[(1R,5S)-3-(2-methylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]-4-phenylpiperidine-1-carbonyl]benzenesulfonamide
CID 53259211
(2-chloro-4-pyridinyl)-[4-[2-[(1R,5S)-3-(2-methylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]-4-phenylpiperidin-1-yl]methanone
CID 58727864
1-[4-(3,4-dichlorophenyl)-4-[2-[(1R,5R)-3-(2-methylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]piperidin-1-yl]-2,2-dimethylpropan-1-one
CID 44568904
3,4-difluoro-5-[4-[2-[(1R,5S)-3-(2-methylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]-4-phenylpiperidine-1-carbonyl]benzenesulfonamide
CID 58728380
3-[4-[2-[(1R,5S)-3-(2-methylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]-4-phenylpiperidine-1-carbonyl]benzoic acid
CID 10031065

Frequently Asked Questions

What is the IUPAC name of 2-chloro-5-[4-(4-chloro-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 2-chloro-5-[4-(4-chloro-3-fluorophenyl)-4-[2-[3-(2-methylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]piperidine-1-carbonyl]benzenesulfonamide (CID 54581077) is 2-chloro-5-[4-(4-chloro-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 2-chloro-5-[4-(4-chloro-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 2-chloro-5-[4-(4-chloro-3-fluorophenyl)-4-[2-[3-(2-methylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]piperidine-1-carbonyl]benzenesulfonamide is Cc1nc2ccccc2n1C1CC2CCC(C1)N2CCC1(c2ccc(Cl)c(F)c2)CCN(C(=O)c2ccc(Cl)c(S(N)(=O)=O)c2)CC1.
What is the InChIKey of 2-chloro-5-[4-(4-chloro-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 FDOKOHKREXFVQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H38Cl2FN5O3S/c1-22-40-31-4-2-3-5-32(31)43(22)27-20-25-8-9-26(21-27)42(25)17-14-35(24-7-11-28(36)30(38)19-24)12-15-41(16-13-35)34(44)23-6-10-29(37)33(18-23)47(39,45)46/h2-7,10-11,18-19,25-27H,8-9,12-17,20-21H2,1H3,(H2,39,45,46).
What are the key properties of 2-chloro-5-[4-(4-chloro-3-fluorophenyl)-4-[2-[3-(2-methylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]piperidine-1-carbonyl]benzenesulfonamide?
2-chloro-5-[4-(4-chloro-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 698.69 g/mol, XLogP of 6.87, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-5-[4-(4-chloro-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 54581077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).