1-methylsulfonyl-4-pyridin-2-yl-1,4-diazepane

C11H17N3O2S — CID 47147001

IUPAC1-methylsulfonyl-4-pyridin-2-yl-1,4-diazepane
SMILESCS(=O)(=O)N1CCCN(c2ccccn2)CC1
InChIInChI=1S/C11H17N3O2S/c1-17(15,16)14-8-4-7-13(9-10-14)11-5-2-3-6-12-11/h2-3,5-6H,4,7-10H2,1H3
InChIKeyOKAGJZXXCADUOC-UHFFFAOYSA-N
MW255.34 g/mol
LogP0.55
Rot. Bonds2

About 1-methylsulfonyl-4-pyridin-2-yl-1,4-diazepane

1-methylsulfonyl-4-pyridin-2-yl-1,4-diazepane (PubChem CID 47147001) has the molecular formula C11H17N3O2S and a molecular weight of 255.34 g/mol. Its IUPAC name is 1-methylsulfonyl-4-pyridin-2-yl-1,4-diazepane.

Molecular Properties

Compound Name1-methylsulfonyl-4-pyridin-2-yl-1,4-diazepane
PubChem CID47147001
Molecular FormulaC11H17N3O2S
Molecular Weight255.34 g/mol
Exact Mass255.10
IUPAC Name1-methylsulfonyl-4-pyridin-2-yl-1,4-diazepane
SMILESCS(=O)(=O)N1CCCN(c2ccccn2)CC1
InChIInChI=1S/C11H17N3O2S/c1-17(15,16)14-8-4-7-13(9-10-14)11-5-2-3-6-12-11/h2-3,5-6H,4,7-10H2,1H3
InChIKeyOKAGJZXXCADUOC-UHFFFAOYSA-N
XLogP0.55
TPSA53.51 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.34
LogP ≤ 50.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-(4-methylpiperidin-1-yl)sulfonyl-4-pyridin-2-yl-1,4-diazepane
CID 46981276
1-methylsulfonyl-4-pyrimidin-2-yl-1,4-diazepane
CID 30397162
(4-methylsulfonyl-1,4-diazepan-1-yl)-[(3R)-1-pyridin-2-ylpiperidin-3-yl]methanone
CID 97433997
4-pyridin-2-ylpiperazine-1-sulfonic acid
CID 142758233
1-(3-methyl-2-pyridinyl)-4-methylsulfonyl-1,4-diazepane
CID 51346045
1-methyl-4-pyridin-2-yl-1,4-diazepane
CID 11790022
1-(2,2-dimethylpyrrolidin-1-yl)sulfonyl-4-pyridin-2-ylpiperazine
CID 167750740
3-(4-methylsulfonylpiperazin-1-yl)-6-pyridin-2-ylpyridazine
CID 25283779
(5S)-7-methylsulfonyl-2-pyridin-2-yl-2,7-diazaspiro[4.5]decane
CID 3234926
1-(4-pyridin-2-yl-1,4-diazepan-1-yl)ethanone
CID 122598259
4-(4-pyridin-2-ylpiperazin-1-yl)sulfonylmorpholine
CID 35582506
1-(4-methylphenyl)-4-pyridin-2-yl-1,4-diazepane
CID 142175555

Frequently Asked Questions

What is the IUPAC name of 1-methylsulfonyl-4-pyridin-2-yl-1,4-diazepane?
The IUPAC name of 1-methylsulfonyl-4-pyridin-2-yl-1,4-diazepane (CID 47147001) is 1-methylsulfonyl-4-pyridin-2-yl-1,4-diazepane.
What is the SMILES notation for 1-methylsulfonyl-4-pyridin-2-yl-1,4-diazepane?
The canonical SMILES for 1-methylsulfonyl-4-pyridin-2-yl-1,4-diazepane is CS(=O)(=O)N1CCCN(c2ccccn2)CC1.
What is the InChIKey of 1-methylsulfonyl-4-pyridin-2-yl-1,4-diazepane?
The InChIKey is OKAGJZXXCADUOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17N3O2S/c1-17(15,16)14-8-4-7-13(9-10-14)11-5-2-3-6-12-11/h2-3,5-6H,4,7-10H2,1H3.
What are the key properties of 1-methylsulfonyl-4-pyridin-2-yl-1,4-diazepane?
1-methylsulfonyl-4-pyridin-2-yl-1,4-diazepane has a molecular weight of 255.34 g/mol, XLogP of 0.55, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methylsulfonyl-4-pyridin-2-yl-1,4-diazepane is sourced from PubChem (CID 47147001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).