(1S,5S)-8-[1-[3-[(2S)-1-(2-chloro-6-methylphenyl)sulfonylpyrrolidin-2-yl]propylsulfonyl]azetidin-3-yl]-3-pyridin-4-yloxy-8-azabicyclo[3.2.1]octane

C29H39ClN4O5S2 — CID 46203068

IUPAC(1S,5S)-8-[1-[3-[(2S)-1-(2-chloro-6-methylphenyl)sulfonylpyrrolidin-2-yl]propylsulfonyl]azetidin-3-yl]-3-pyridin-4-yloxy-8-azabicyclo[3.2.1]octane
SMILESCc1cccc(Cl)c1S(=O)(=O)N1CCC[C@H]1CCCS(=O)(=O)N1CC(N2[C@H]3CC[C@H]2CC(Oc2ccncc2)C3)C1
InChIInChI=1S/C29H39ClN4O5S2/c1-21-5-2-8-28(30)29(21)41(37,38)33-15-3-6-22(33)7-4-16-40(35,36)32-19-25(20-32)34-23-9-10-24(34)18-27(17-23)39-26-11-13-31-14-12-26/h2,5,8,11-14,22-25,27H,3-4,6-7,9-10,15-20H2,1H3/t22-,23-,24-/m0/s1
InChIKeySTBGKMKGDRHFJK-HJOGWXRNSA-N
MW623.24 g/mol
LogP4.07
Rot. Bonds10

About (1S,5S)-8-[1-[3-[(2S)-1-(2-chloro-6-methylphenyl)sulfonylpyrrolidin-2-yl]propylsulfonyl]azetidin-3-yl]-3-pyridin-4-yloxy-8-azabicyclo[3.2.1]octane

(1S,5S)-8-[1-[3-[(2S)-1-(2-chloro-6-methylphenyl)sulfonylpyrrolidin-2-yl]propylsulfonyl]azetidin-3-yl]-3-pyridin-4-yloxy-8-azabicyclo[3.2.1]octane (PubChem CID 46203068) has the molecular formula C29H39ClN4O5S2 and a molecular weight of 623.24 g/mol. Its IUPAC name is (1S,5S)-8-[1-[3-[(2S)-1-(2-chloro-6-methylphenyl)sulfonylpyrrolidin-2-yl]propylsulfonyl]azetidin-3-yl]-3-pyridin-4-yloxy-8-azabicyclo[3.2.1]octane.

Molecular Properties

Compound Name(1S,5S)-8-[1-[3-[(2S)-1-(2-chloro-6-methylphenyl)sulfonylpyrrolidin-2-yl]propylsulfonyl]azetidin-3-yl]-3-pyridin-4-yloxy-8-azabicyclo[3.2.1]octane
PubChem CID46203068
Molecular FormulaC29H39ClN4O5S2
Molecular Weight623.24 g/mol
Exact Mass622.21
IUPAC Name(1S,5S)-8-[1-[3-[(2S)-1-(2-chloro-6-methylphenyl)sulfonylpyrrolidin-2-yl]propylsulfonyl]azetidin-3-yl]-3-pyridin-4-yloxy-8-azabicyclo[3.2.1]octane
SMILESCc1cccc(Cl)c1S(=O)(=O)N1CCC[C@H]1CCCS(=O)(=O)N1CC(N2[C@H]3CC[C@H]2CC(Oc2ccncc2)C3)C1
InChIInChI=1S/C29H39ClN4O5S2/c1-21-5-2-8-28(30)29(21)41(37,38)33-15-3-6-22(33)7-4-16-40(35,36)32-19-25(20-32)34-23-9-10-24(34)18-27(17-23)39-26-11-13-31-14-12-26/h2,5,8,11-14,22-25,27H,3-4,6-7,9-10,15-20H2,1H3/t22-,23-,24-/m0/s1
InChIKeySTBGKMKGDRHFJK-HJOGWXRNSA-N
XLogP4.07
TPSA100.12 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500623.24
LogP ≤ 54.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

(1S,5R)-8-[1-[3-[1-(4-methoxy-2,6-dimethylphenyl)sulfonylpyrrolidin-2-yl]propylsulfonyl]azetidin-3-yl]-3-pyridin-4-yloxy-8-azabicyclo[3.2.1]octane
CID 68602953
1-[3-[(2R)-1-(2-chloro-6-methylphenyl)sulfonylpyrrolidin-2-yl]propylsulfonyl]-4-(1-methylpiperidin-4-yl)piperazine
CID 46204353
1-[3-[1-(2-chloro-6-methylphenyl)sulfonylpyrrolidin-2-yl]propylsulfonyl]-4-(1-methylpiperidin-4-yl)piperazine
CID 66754918
3-[3-[1-(2-chloro-6-methylphenyl)sulfonylpiperidin-2-yl]propylsulfonyl]-9-pyridin-4-yl-3,9-diazaspiro[5.5]undecane
CID 46202740
4-[1-[3-[1-(2,4-dichlorophenyl)sulfonylpyrrolidin-2-yl]propylsulfonyl]piperidin-4-yl]oxypyridine
CID 66755190
(1R,5S)-8-[3-[(2S)-1-naphthalen-2-ylsulfonylpyrrolidin-2-yl]propylsulfonyl]-3-pyridin-4-yloxy-8-azabicyclo[3.2.1]octane
CID 59367745
(1R,5R)-3-pyridin-4-yloxy-8-[3-[(2S)-1-[2-(trifluoromethyl)phenyl]sulfonylpyrrolidin-2-yl]propylsulfonyl]-8-azabicyclo[3.2.1]octane
CID 46206286
3-[1-(2-chloro-6-methylphenyl)sulfonylpiperidin-2-yl]propan-1-ol
CID 59367770
4-[1-[3-[(2S)-1-[2-(trifluoromethyl)phenyl]sulfonylpyrrolidin-2-yl]propylsulfonyl]piperidin-4-yl]oxypyridine
CID 59367785
4-[1-[3-[(2R,4S)-4-fluoro-1-(4-methoxy-2,6-dimethylphenyl)sulfonylpyrrolidin-2-yl]propylsulfonyl]piperidin-4-yl]oxypyridine
CID 59367720
8-(3-chloro-4-methylphenyl)sulfonyl-3-pyridin-4-yloxy-8-azabicyclo[3.2.1]octane
CID 121186748
1-[3-[(2R)-1-(4-methoxy-2,6-dimethylphenyl)sulfonylpyrrolidin-2-yl]propylsulfonyl]-4-(1-methylpiperidin-4-yl)piperazine
CID 59367777

Frequently Asked Questions

What is the IUPAC name of (1S,5S)-8-[1-[3-[(2S)-1-(2-chloro-6-methylphenyl)sulfonylpyrrolidin-2-yl]propylsulfonyl]azetidin-3-yl]-3-pyridin-4-yloxy-8-azabicyclo[3.2.1]octane?
The IUPAC name of (1S,5S)-8-[1-[3-[(2S)-1-(2-chloro-6-methylphenyl)sulfonylpyrrolidin-2-yl]propylsulfonyl]azetidin-3-yl]-3-pyridin-4-yloxy-8-azabicyclo[3.2.1]octane (CID 46203068) is (1S,5S)-8-[1-[3-[(2S)-1-(2-chloro-6-methylphenyl)sulfonylpyrrolidin-2-yl]propylsulfonyl]azetidin-3-yl]-3-pyridin-4-yloxy-8-azabicyclo[3.2.1]octane.
What is the SMILES notation for (1S,5S)-8-[1-[3-[(2S)-1-(2-chloro-6-methylphenyl)sulfonylpyrrolidin-2-yl]propylsulfonyl]azetidin-3-yl]-3-pyridin-4-yloxy-8-azabicyclo[3.2.1]octane?
The canonical SMILES for (1S,5S)-8-[1-[3-[(2S)-1-(2-chloro-6-methylphenyl)sulfonylpyrrolidin-2-yl]propylsulfonyl]azetidin-3-yl]-3-pyridin-4-yloxy-8-azabicyclo[3.2.1]octane is Cc1cccc(Cl)c1S(=O)(=O)N1CCC[C@H]1CCCS(=O)(=O)N1CC(N2[C@H]3CC[C@H]2CC(Oc2ccncc2)C3)C1.
What is the InChIKey of (1S,5S)-8-[1-[3-[(2S)-1-(2-chloro-6-methylphenyl)sulfonylpyrrolidin-2-yl]propylsulfonyl]azetidin-3-yl]-3-pyridin-4-yloxy-8-azabicyclo[3.2.1]octane?
The InChIKey is STBGKMKGDRHFJK-HJOGWXRNSA-N. The full InChI is InChI=1S/C29H39ClN4O5S2/c1-21-5-2-8-28(30)29(21)41(37,38)33-15-3-6-22(33)7-4-16-40(35,36)32-19-25(20-32)34-23-9-10-24(34)18-27(17-23)39-26-11-13-31-14-12-26/h2,5,8,11-14,22-25,27H,3-4,6-7,9-10,15-20H2,1H3/t22-,23-,24-/m0/s1.
What are the key properties of (1S,5S)-8-[1-[3-[(2S)-1-(2-chloro-6-methylphenyl)sulfonylpyrrolidin-2-yl]propylsulfonyl]azetidin-3-yl]-3-pyridin-4-yloxy-8-azabicyclo[3.2.1]octane?
(1S,5S)-8-[1-[3-[(2S)-1-(2-chloro-6-methylphenyl)sulfonylpyrrolidin-2-yl]propylsulfonyl]azetidin-3-yl]-3-pyridin-4-yloxy-8-azabicyclo[3.2.1]octane has a molecular weight of 623.24 g/mol, XLogP of 4.07, 10 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,5S)-8-[1-[3-[(2S)-1-(2-chloro-6-methylphenyl)sulfonylpyrrolidin-2-yl]propylsulfonyl]azetidin-3-yl]-3-pyridin-4-yloxy-8-azabicyclo[3.2.1]octane is sourced from PubChem (CID 46203068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).