(3-methylsulfonyl-8-azabicyclo[3.2.1]octan-8-yl)-(4-piperidin-1-ylsulfonylphenyl)methanone

C20H28N2O5S2 — CID 90591106

IUPAC(3-methylsulfonyl-8-azabicyclo[3.2.1]octan-8-yl)-(4-piperidin-1-ylsulfonylphenyl)methanone
SMILESCS(=O)(=O)C1CC2CCC(C1)N2C(=O)c1ccc(S(=O)(=O)N2CCCCC2)cc1
InChIInChI=1S/C20H28N2O5S2/c1-28(24,25)19-13-16-7-8-17(14-19)22(16)20(23)15-5-9-18(10-6-15)29(26,27)21-11-3-2-4-12-21/h5-6,9-10,16-17,19H,2-4,7-8,11-14H2,1H3
InChIKeyGUJNZPQZSRKNNE-UHFFFAOYSA-N
MW440.59 g/mol
LogP2.04
Rot. Bonds4

About (3-methylsulfonyl-8-azabicyclo[3.2.1]octan-8-yl)-(4-piperidin-1-ylsulfonylphenyl)methanone

(3-methylsulfonyl-8-azabicyclo[3.2.1]octan-8-yl)-(4-piperidin-1-ylsulfonylphenyl)methanone (PubChem CID 90591106) has the molecular formula C20H28N2O5S2 and a molecular weight of 440.59 g/mol. Its IUPAC name is (3-methylsulfonyl-8-azabicyclo[3.2.1]octan-8-yl)-(4-piperidin-1-ylsulfonylphenyl)methanone.

Molecular Properties

Compound Name(3-methylsulfonyl-8-azabicyclo[3.2.1]octan-8-yl)-(4-piperidin-1-ylsulfonylphenyl)methanone
PubChem CID90591106
Molecular FormulaC20H28N2O5S2
Molecular Weight440.59 g/mol
Exact Mass440.14
IUPAC Name(3-methylsulfonyl-8-azabicyclo[3.2.1]octan-8-yl)-(4-piperidin-1-ylsulfonylphenyl)methanone
SMILESCS(=O)(=O)C1CC2CCC(C1)N2C(=O)c1ccc(S(=O)(=O)N2CCCCC2)cc1
InChIInChI=1S/C20H28N2O5S2/c1-28(24,25)19-13-16-7-8-17(14-19)22(16)20(23)15-5-9-18(10-6-15)29(26,27)21-11-3-2-4-12-21/h5-6,9-10,16-17,19H,2-4,7-8,11-14H2,1H3
InChIKeyGUJNZPQZSRKNNE-UHFFFAOYSA-N
XLogP2.04
TPSA91.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.59
LogP ≤ 52.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze (3-methylsulfonyl-8-azabicyclo[3.2.1]octan-8-yl)-(4-piperidin-1-ylsulfonylphenyl)methanone with MolForge

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Related Compounds

(3-methylsulfonyl-8-azabicyclo[3.2.1]octan-8-yl)-(4-pyrrolidin-1-ylsulfonylphenyl)methanone
CID 90591104
(3-methylsulfonyl-8-azabicyclo[3.2.1]octan-8-yl)-(4-morpholin-4-ylsulfonylphenyl)methanone
CID 90590885
(4-methylsulfonylpiperidin-1-yl)-(4-piperidin-1-ylsulfonylphenyl)methanone
CID 90585194
[4-(4-fluorophenyl)phenyl]-(3-methylsulfonyl-8-azabicyclo[3.2.1]octan-8-yl)methanone
CID 90590896
[3-(benzenesulfonyl)-8-azabicyclo[3.2.1]octan-8-yl]-(4-morpholin-4-ylsulfonylphenyl)methanone
CID 90591357
[4-(azepan-1-ylsulfonyl)phenyl]-pyrrolidin-1-ylmethanone
CID 2444296
piperidin-1-yl-(4-pyrrolidin-1-ylsulfonylphenyl)methanone
CID 799715
(3,5-dimethylmorpholin-4-yl)-(4-pyrrolidin-1-ylsulfonylphenyl)methanone
CID 110292329
[(2R)-2-methylpiperidin-1-yl]-(4-piperidin-1-ylsulfonylphenyl)methanone
CID 8502455
4-(azocan-1-ylsulfonyl)benzoic acid
CID 23604687
[(1S,5R)-3-methylsulfonyl-8-azabicyclo[3.2.1]octan-8-yl]-[3-(trifluoromethyl)phenyl]methanone
CID 129373863
N-(dicyclopropylmethyl)-4-pyrrolidin-1-ylsulfonylbenzamide
CID 18146405

Frequently Asked Questions

What is the IUPAC name of (3-methylsulfonyl-8-azabicyclo[3.2.1]octan-8-yl)-(4-piperidin-1-ylsulfonylphenyl)methanone?
The IUPAC name of (3-methylsulfonyl-8-azabicyclo[3.2.1]octan-8-yl)-(4-piperidin-1-ylsulfonylphenyl)methanone (CID 90591106) is (3-methylsulfonyl-8-azabicyclo[3.2.1]octan-8-yl)-(4-piperidin-1-ylsulfonylphenyl)methanone.
What is the SMILES notation for (3-methylsulfonyl-8-azabicyclo[3.2.1]octan-8-yl)-(4-piperidin-1-ylsulfonylphenyl)methanone?
The canonical SMILES for (3-methylsulfonyl-8-azabicyclo[3.2.1]octan-8-yl)-(4-piperidin-1-ylsulfonylphenyl)methanone is CS(=O)(=O)C1CC2CCC(C1)N2C(=O)c1ccc(S(=O)(=O)N2CCCCC2)cc1.
What is the InChIKey of (3-methylsulfonyl-8-azabicyclo[3.2.1]octan-8-yl)-(4-piperidin-1-ylsulfonylphenyl)methanone?
The InChIKey is GUJNZPQZSRKNNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28N2O5S2/c1-28(24,25)19-13-16-7-8-17(14-19)22(16)20(23)15-5-9-18(10-6-15)29(26,27)21-11-3-2-4-12-21/h5-6,9-10,16-17,19H,2-4,7-8,11-14H2,1H3.
What are the key properties of (3-methylsulfonyl-8-azabicyclo[3.2.1]octan-8-yl)-(4-piperidin-1-ylsulfonylphenyl)methanone?
(3-methylsulfonyl-8-azabicyclo[3.2.1]octan-8-yl)-(4-piperidin-1-ylsulfonylphenyl)methanone has a molecular weight of 440.59 g/mol, XLogP of 2.04, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3-methylsulfonyl-8-azabicyclo[3.2.1]octan-8-yl)-(4-piperidin-1-ylsulfonylphenyl)methanone is sourced from PubChem (CID 90591106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).