1-(3-methyl-2-pyridinyl)-4-methylsulfonyl-1,4-diazepane

C12H19N3O2S — CID 51346045

IUPAC1-(3-methyl-2-pyridinyl)-4-methylsulfonyl-1,4-diazepane
SMILESCc1cccnc1N1CCCN(S(C)(=O)=O)CC1
InChIInChI=1S/C12H19N3O2S/c1-11-5-3-6-13-12(11)14-7-4-8-15(10-9-14)18(2,16)17/h3,5-6H,4,7-10H2,1-2H3
InChIKeyMQTLAKONHIHBRA-UHFFFAOYSA-N
MW269.37 g/mol
LogP0.86
Rot. Bonds2

About 1-(3-methyl-2-pyridinyl)-4-methylsulfonyl-1,4-diazepane

1-(3-methyl-2-pyridinyl)-4-methylsulfonyl-1,4-diazepane (PubChem CID 51346045) has the molecular formula C12H19N3O2S and a molecular weight of 269.37 g/mol. Its IUPAC name is 1-(3-methyl-2-pyridinyl)-4-methylsulfonyl-1,4-diazepane.

Molecular Properties

Compound Name1-(3-methyl-2-pyridinyl)-4-methylsulfonyl-1,4-diazepane
PubChem CID51346045
Molecular FormulaC12H19N3O2S
Molecular Weight269.37 g/mol
Exact Mass269.12
IUPAC Name1-(3-methyl-2-pyridinyl)-4-methylsulfonyl-1,4-diazepane
SMILESCc1cccnc1N1CCCN(S(C)(=O)=O)CC1
InChIInChI=1S/C12H19N3O2S/c1-11-5-3-6-13-12(11)14-7-4-8-15(10-9-14)18(2,16)17/h3,5-6H,4,7-10H2,1-2H3
InChIKeyMQTLAKONHIHBRA-UHFFFAOYSA-N
XLogP0.86
TPSA53.51 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.37
LogP ≤ 50.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-methylsulfonyl-4-pyrimidin-2-yl-1,4-diazepane
CID 30397162
1-methylsulfonyl-4-pyridin-2-yl-1,4-diazepane
CID 47147001
1-(3,6-dimethylpyrazin-2-yl)-4-methylsulfonyl-1,4-diazepane
CID 165435361
1-(2-chlorophenyl)sulfonyl-4-(3-methyl-2-pyridinyl)piperazine
CID 68555914
1-methyl-4-(3-methyl-2-pyridinyl)piperazine
CID 46739573
4-(4-methylsulfonyl-1,4-diazepan-1-yl)pyrido[3,4-d]pyrimidine
CID 165433317
2-(4-methylsulfonylpiperazin-1-yl)pyridine-3-carboximidamide
CID 62993614
1-methylsulfonyl-4-(4-pyridin-3-ylpyrimidin-2-yl)-1,4-diazepane
CID 72893326
7-methyl-4-(4-methylsulfonyl-1,4-diazepan-1-yl)pyrrolo[2,3-d]pyrimidine
CID 165435618
1-(3-bromo-2-pyridinyl)-4-cyclopropylsulfonyl-1,4-diazepane
CID 163343947
1-(3-methyl-2-pyridinyl)piperazine
CID 2760057
1-(3-methylsulfonyl-2-pyridinyl)azepane
CID 133498194

Frequently Asked Questions

What is the IUPAC name of 1-(3-methyl-2-pyridinyl)-4-methylsulfonyl-1,4-diazepane?
The IUPAC name of 1-(3-methyl-2-pyridinyl)-4-methylsulfonyl-1,4-diazepane (CID 51346045) is 1-(3-methyl-2-pyridinyl)-4-methylsulfonyl-1,4-diazepane.
What is the SMILES notation for 1-(3-methyl-2-pyridinyl)-4-methylsulfonyl-1,4-diazepane?
The canonical SMILES for 1-(3-methyl-2-pyridinyl)-4-methylsulfonyl-1,4-diazepane is Cc1cccnc1N1CCCN(S(C)(=O)=O)CC1.
What is the InChIKey of 1-(3-methyl-2-pyridinyl)-4-methylsulfonyl-1,4-diazepane?
The InChIKey is MQTLAKONHIHBRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19N3O2S/c1-11-5-3-6-13-12(11)14-7-4-8-15(10-9-14)18(2,16)17/h3,5-6H,4,7-10H2,1-2H3.
What are the key properties of 1-(3-methyl-2-pyridinyl)-4-methylsulfonyl-1,4-diazepane?
1-(3-methyl-2-pyridinyl)-4-methylsulfonyl-1,4-diazepane has a molecular weight of 269.37 g/mol, XLogP of 0.86, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-methyl-2-pyridinyl)-4-methylsulfonyl-1,4-diazepane is sourced from PubChem (CID 51346045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).