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

C38H44ClN5O4S — CID 58728828

IUPACN-[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
SMILESCCC(=O)NS(=O)(=O)c1cc(C(=O)N2CCC(CCN3[C@@H]4CC[C@H]3CC(n3c(C)nc5ccccc53)C4)(c3ccccc3)CC2)ccc1Cl
InChIInChI=1S/C38H44ClN5O4S/c1-3-36(45)41-49(47,48)35-23-27(13-16-32(35)39)37(46)42-20-17-38(18-21-42,28-9-5-4-6-10-28)19-22-43-29-14-15-30(43)25-31(24-29)44-26(2)40-33-11-7-8-12-34(33)44/h4-13,16,23,29-31H,3,14-15,17-22,24-25H2,1-2H3,(H,41,45)/t29-,30+,31?
InChIKeyKJQYCXKHGMYGNB-BETPUDKTSA-N
MW702.32 g/mol
LogP6.65
Rot. Bonds9

About 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

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 (PubChem CID 58728828) has the molecular formula C38H44ClN5O4S and a molecular weight of 702.32 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN-[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
PubChem CID58728828
Molecular FormulaC38H44ClN5O4S
Molecular Weight702.32 g/mol
Exact Mass701.28
IUPAC NameN-[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
SMILESCCC(=O)NS(=O)(=O)c1cc(C(=O)N2CCC(CCN3[C@@H]4CC[C@H]3CC(n3c(C)nc5ccccc53)C4)(c3ccccc3)CC2)ccc1Cl
InChIInChI=1S/C38H44ClN5O4S/c1-3-36(45)41-49(47,48)35-23-27(13-16-32(35)39)37(46)42-20-17-38(18-21-42,28-9-5-4-6-10-28)19-22-43-29-14-15-30(43)25-31(24-29)44-26(2)40-33-11-7-8-12-34(33)44/h4-13,16,23,29-31H,3,14-15,17-22,24-25H2,1-2H3,(H,41,45)/t29-,30+,31?
InChIKeyKJQYCXKHGMYGNB-BETPUDKTSA-N
XLogP6.65
TPSA104.61 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500702.32
LogP ≤ 56.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 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 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-phenylpiperidine-1-carbonyl]-N-propylbenzenesulfonamide
CID 58728634
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-(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-[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
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-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
(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
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
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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCC(=O)NS(=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 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?
The InChIKey is KJQYCXKHGMYGNB-BETPUDKTSA-N. The full InChI is InChI=1S/C38H44ClN5O4S/c1-3-36(45)41-49(47,48)35-23-27(13-16-32(35)39)37(46)42-20-17-38(18-21-42,28-9-5-4-6-10-28)19-22-43-29-14-15-30(43)25-31(24-29)44-26(2)40-33-11-7-8-12-34(33)44/h4-13,16,23,29-31H,3,14-15,17-22,24-25H2,1-2H3,(H,41,45)/t29-,30+,31?.
What are the key properties of 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?
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 has a molecular weight of 702.32 g/mol, XLogP of 6.65, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 58728828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).