azepan-1-yl-[6-[(2,6-dimethylphenyl)sulfonylmethyl]-2-pyridinyl]methanone

C21H26N2O3S — CID 58211013

IUPACazepan-1-yl-[6-[(2,6-dimethylphenyl)sulfonylmethyl]-2-pyridinyl]methanone
SMILESCc1cccc(C)c1S(=O)(=O)Cc1cccc(C(=O)N2CCCCCC2)n1
InChIInChI=1S/C21H26N2O3S/c1-16-9-7-10-17(2)20(16)27(25,26)15-18-11-8-12-19(22-18)21(24)23-13-5-3-4-6-14-23/h7-12H,3-6,13-15H2,1-2H3
InChIKeyMAXSSEBJJHVFGE-UHFFFAOYSA-N
MW386.52 g/mol
LogP3.69
Rot. Bonds4

About azepan-1-yl-[6-[(2,6-dimethylphenyl)sulfonylmethyl]-2-pyridinyl]methanone

azepan-1-yl-[6-[(2,6-dimethylphenyl)sulfonylmethyl]-2-pyridinyl]methanone (PubChem CID 58211013) has the molecular formula C21H26N2O3S and a molecular weight of 386.52 g/mol. Its IUPAC name is azepan-1-yl-[6-[(2,6-dimethylphenyl)sulfonylmethyl]-2-pyridinyl]methanone.

Molecular Properties

Compound Nameazepan-1-yl-[6-[(2,6-dimethylphenyl)sulfonylmethyl]-2-pyridinyl]methanone
PubChem CID58211013
Molecular FormulaC21H26N2O3S
Molecular Weight386.52 g/mol
Exact Mass386.17
IUPAC Nameazepan-1-yl-[6-[(2,6-dimethylphenyl)sulfonylmethyl]-2-pyridinyl]methanone
SMILESCc1cccc(C)c1S(=O)(=O)Cc1cccc(C(=O)N2CCCCCC2)n1
InChIInChI=1S/C21H26N2O3S/c1-16-9-7-10-17(2)20(16)27(25,26)15-18-11-8-12-19(22-18)21(24)23-13-5-3-4-6-14-23/h7-12H,3-6,13-15H2,1-2H3
InChIKeyMAXSSEBJJHVFGE-UHFFFAOYSA-N
XLogP3.69
TPSA67.34 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.52
LogP ≤ 53.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

azocan-1-yl-[6-[(2,6-dimethylphenyl)sulfonylmethyl]-2-pyridinyl]methanone
CID 58210677
[6-[(2,6-dimethylphenyl)sulfonylmethyl]-2-pyridinyl]-(3,5-dimethylpiperidin-1-yl)methanone
CID 58211189
[6-[[(2-chloro-6-methylphenyl)-methylidene-oxo-λ6-sulfanyl]methyl]-2-pyridinyl]-piperidin-1-ylmethanone
CID 143311261
[6-[(2-chloro-6-methylphenyl)sulfonylmethyl]-2-pyridinyl]-(3-methylpiperidin-1-yl)methanone
CID 58211188
azocan-1-yl-[6-[(2,5-dichloro-4-methylphenyl)sulfonylmethyl]-2-pyridinyl]methanone
CID 58211502
[6-[(2-chloro-6-methylphenyl)sulfonylmethyl]-2-pyridinyl]-(3,4-dihydro-1H-isoquinolin-2-yl)methanone
CID 58211024
[6-(aminomethyl)-2-pyridinyl]-pyrrolidin-1-ylmethanone
CID 82506917
azocan-1-yl-[6-[(methylidene-naphthalen-1-yl-oxo-λ6-sulfanyl)methyl]-2-pyridinyl]methanone
CID 58210793
[6-[(2,6-dichlorophenyl)sulfonylmethyl]-2-pyridinyl]-[4-(1,1-difluoroethyl)piperidin-1-yl]methanone
CID 58211070
azepan-1-yl-[6-[(2,4-dimethylphenyl)sulfanylmethyl]-2-pyridinyl]methanone
CID 58210853
azepan-1-yl-[6-[(2,6-dichlorophenyl)sulfanylmethyl]-2-pyridinyl]methanone
CID 11990096
6-(piperidine-1-carbonyl)pyridine-2-carboxylic acid
CID 43558285

Frequently Asked Questions

What is the IUPAC name of azepan-1-yl-[6-[(2,6-dimethylphenyl)sulfonylmethyl]-2-pyridinyl]methanone?
The IUPAC name of azepan-1-yl-[6-[(2,6-dimethylphenyl)sulfonylmethyl]-2-pyridinyl]methanone (CID 58211013) is azepan-1-yl-[6-[(2,6-dimethylphenyl)sulfonylmethyl]-2-pyridinyl]methanone.
What is the SMILES notation for azepan-1-yl-[6-[(2,6-dimethylphenyl)sulfonylmethyl]-2-pyridinyl]methanone?
The canonical SMILES for azepan-1-yl-[6-[(2,6-dimethylphenyl)sulfonylmethyl]-2-pyridinyl]methanone is Cc1cccc(C)c1S(=O)(=O)Cc1cccc(C(=O)N2CCCCCC2)n1.
What is the InChIKey of azepan-1-yl-[6-[(2,6-dimethylphenyl)sulfonylmethyl]-2-pyridinyl]methanone?
The InChIKey is MAXSSEBJJHVFGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N2O3S/c1-16-9-7-10-17(2)20(16)27(25,26)15-18-11-8-12-19(22-18)21(24)23-13-5-3-4-6-14-23/h7-12H,3-6,13-15H2,1-2H3.
What are the key properties of azepan-1-yl-[6-[(2,6-dimethylphenyl)sulfonylmethyl]-2-pyridinyl]methanone?
azepan-1-yl-[6-[(2,6-dimethylphenyl)sulfonylmethyl]-2-pyridinyl]methanone has a molecular weight of 386.52 g/mol, XLogP of 3.69, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for azepan-1-yl-[6-[(2,6-dimethylphenyl)sulfonylmethyl]-2-pyridinyl]methanone is sourced from PubChem (CID 58211013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).