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

C36H42ClN5O3S2 — CID 54581079

IUPAC2-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
SMILESCSc1cccc(C2(CCN3C4CCC3CC(n3c(C)nc5ccccc53)C4)CCN(C(=O)c3ccc(Cl)c(S(N)(=O)=O)c3)CC2)c1
InChIInChI=1S/C36H42ClN5O3S2/c1-24-39-32-8-3-4-9-33(32)42(24)29-22-27-11-12-28(23-29)41(27)19-16-36(26-6-5-7-30(21-26)46-2)14-17-40(18-15-36)35(43)25-10-13-31(37)34(20-25)47(38,44)45/h3-10,13,20-21,27-29H,11-12,14-19,22-23H2,1-2H3,(H2,38,44,45)
InChIKeyUNFDRWVXRSYUHX-UHFFFAOYSA-N
MW692.35 g/mol
LogP6.80
Rot. Bonds8

About 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

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 (PubChem CID 54581079) has the molecular formula C36H42ClN5O3S2 and a molecular weight of 692.35 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-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
PubChem CID54581079
Molecular FormulaC36H42ClN5O3S2
Molecular Weight692.35 g/mol
Exact Mass691.24
IUPAC Name2-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
SMILESCSc1cccc(C2(CCN3C4CCC3CC(n3c(C)nc5ccccc53)C4)CCN(C(=O)c3ccc(Cl)c(S(N)(=O)=O)c3)CC2)c1
InChIInChI=1S/C36H42ClN5O3S2/c1-24-39-32-8-3-4-9-33(32)42(24)29-22-27-11-12-28(23-29)41(27)19-16-36(26-6-5-7-30(21-26)46-2)14-17-40(18-15-36)35(43)25-10-13-31(37)34(20-25)47(38,44)45/h3-10,13,20-21,27-29H,11-12,14-19,22-23H2,1-2H3,(H2,38,44,45)
InChIKeyUNFDRWVXRSYUHX-UHFFFAOYSA-N
XLogP6.80
TPSA101.53 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500692.35
LogP ≤ 56.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 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 with MolForge

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Related Compounds

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
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
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
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-[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
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
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
[4-[2-[(1R,5S)-3-(2-methylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]-4-phenylpiperidin-1-yl]-(4-methylphenyl)methanone
CID 58727936
ethane;[4-[2-[3-(2-methylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]-4-phenylpiperidin-1-yl]-phenylmethanone
CID 91268027
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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CSc1cccc(C2(CCN3C4CCC3CC(n3c(C)nc5ccccc53)C4)CCN(C(=O)c3ccc(Cl)c(S(N)(=O)=O)c3)CC2)c1.
What is the InChIKey of 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?
The InChIKey is UNFDRWVXRSYUHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H42ClN5O3S2/c1-24-39-32-8-3-4-9-33(32)42(24)29-22-27-11-12-28(23-29)41(27)19-16-36(26-6-5-7-30(21-26)46-2)14-17-40(18-15-36)35(43)25-10-13-31(37)34(20-25)47(38,44)45/h3-10,13,20-21,27-29H,11-12,14-19,22-23H2,1-2H3,(H2,38,44,45).
What are the key properties of 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?
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 has a molecular weight of 692.35 g/mol, XLogP of 6.80, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 54581079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).