3-(azepan-1-ylsulfonyl)-5-bromo-N-methylpyridin-4-amine

C12H18BrN3O2S — CID 102538893

IUPAC3-(azepan-1-ylsulfonyl)-5-bromo-N-methylpyridin-4-amine
SMILESCNc1c(Br)cncc1S(=O)(=O)N1CCCCCC1
InChIInChI=1S/C12H18BrN3O2S/c1-14-12-10(13)8-15-9-11(12)19(17,18)16-6-4-2-3-5-7-16/h8-9H,2-7H2,1H3,(H,14,15)
InChIKeyJUWBXFHEGUWRRX-UHFFFAOYSA-N
MW348.27 g/mol
LogP2.45
Rot. Bonds3

About 3-(azepan-1-ylsulfonyl)-5-bromo-N-methylpyridin-4-amine

3-(azepan-1-ylsulfonyl)-5-bromo-N-methylpyridin-4-amine (PubChem CID 102538893) has the molecular formula C12H18BrN3O2S and a molecular weight of 348.27 g/mol. Its IUPAC name is 3-(azepan-1-ylsulfonyl)-5-bromo-N-methylpyridin-4-amine.

Molecular Properties

Compound Name3-(azepan-1-ylsulfonyl)-5-bromo-N-methylpyridin-4-amine
PubChem CID102538893
Molecular FormulaC12H18BrN3O2S
Molecular Weight348.27 g/mol
Exact Mass347.03
IUPAC Name3-(azepan-1-ylsulfonyl)-5-bromo-N-methylpyridin-4-amine
SMILESCNc1c(Br)cncc1S(=O)(=O)N1CCCCCC1
InChIInChI=1S/C12H18BrN3O2S/c1-14-12-10(13)8-15-9-11(12)19(17,18)16-6-4-2-3-5-7-16/h8-9H,2-7H2,1H3,(H,14,15)
InChIKeyJUWBXFHEGUWRRX-UHFFFAOYSA-N
XLogP2.45
TPSA62.30 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.27
LogP ≤ 52.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-bromo-5-(4-ethylpiperazin-1-yl)sulfonyl-N-methylpyridin-4-amine
CID 102538923
[3-(azepan-1-ylsulfonyl)-5-chloro-4-pyridinyl]hydrazine
CID 102538774
5-(azepan-1-ylsulfonyl)-6-bromo-1,3-dimethylbenzimidazol-2-one
CID 71873704
4-(azepan-1-ylsulfonyl)-N-methylaniline
CID 43154646
4-(azocan-1-ylsulfonyl)-N-methylaniline
CID 43332108
4-bromo-7-piperidin-1-ylsulfonyl-2,1,3-benzothiadiazole
CID 14291708
5-bromo-N-methyl-3-(1,4-thiazepan-4-ylsulfonyl)pyridin-2-amine
CID 62152979
1-[(5-methyl-1H-pyrazol-4-yl)sulfonyl]azocane
CID 54929965
1-(4-bromonaphthalen-1-yl)sulfonylazepane
CID 1075093
1-(5-bromo-2-methylphenyl)sulfonylazepane
CID 876435
1-[3-bromo-5-(chloromethyl)-2-methylphenyl]sulfonylazepane
CID 81488201
1-(4-bromo-5-methyl-2-propan-2-ylphenyl)sulfonylazepane
CID 39845585

Frequently Asked Questions

What is the IUPAC name of 3-(azepan-1-ylsulfonyl)-5-bromo-N-methylpyridin-4-amine?
The IUPAC name of 3-(azepan-1-ylsulfonyl)-5-bromo-N-methylpyridin-4-amine (CID 102538893) is 3-(azepan-1-ylsulfonyl)-5-bromo-N-methylpyridin-4-amine.
What is the SMILES notation for 3-(azepan-1-ylsulfonyl)-5-bromo-N-methylpyridin-4-amine?
The canonical SMILES for 3-(azepan-1-ylsulfonyl)-5-bromo-N-methylpyridin-4-amine is CNc1c(Br)cncc1S(=O)(=O)N1CCCCCC1.
What is the InChIKey of 3-(azepan-1-ylsulfonyl)-5-bromo-N-methylpyridin-4-amine?
The InChIKey is JUWBXFHEGUWRRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18BrN3O2S/c1-14-12-10(13)8-15-9-11(12)19(17,18)16-6-4-2-3-5-7-16/h8-9H,2-7H2,1H3,(H,14,15).
What are the key properties of 3-(azepan-1-ylsulfonyl)-5-bromo-N-methylpyridin-4-amine?
3-(azepan-1-ylsulfonyl)-5-bromo-N-methylpyridin-4-amine has a molecular weight of 348.27 g/mol, XLogP of 2.45, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(azepan-1-ylsulfonyl)-5-bromo-N-methylpyridin-4-amine is sourced from PubChem (CID 102538893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).