4-(5-bromo-3-methyl-2-pyridinyl)-1,4-thiazepane 1,1-dioxide

C11H15BrN2O2S — CID 103757043

IUPAC4-(5-bromo-3-methyl-2-pyridinyl)-1,4-thiazepane 1,1-dioxide
SMILESCc1cc(Br)cnc1N1CCCS(=O)(=O)CC1
InChIInChI=1S/C11H15BrN2O2S/c1-9-7-10(12)8-13-11(9)14-3-2-5-17(15,16)6-4-14/h7-8H,2-6H2,1H3
InChIKeySZASZVCUDVGKSF-UHFFFAOYSA-N
MW319.22 g/mol
LogP1.78
Rot. Bonds1

About 4-(5-bromo-3-methyl-2-pyridinyl)-1,4-thiazepane 1,1-dioxide

4-(5-bromo-3-methyl-2-pyridinyl)-1,4-thiazepane 1,1-dioxide (PubChem CID 103757043) has the molecular formula C11H15BrN2O2S and a molecular weight of 319.22 g/mol. Its IUPAC name is 4-(5-bromo-3-methyl-2-pyridinyl)-1,4-thiazepane 1,1-dioxide.

Molecular Properties

Compound Name4-(5-bromo-3-methyl-2-pyridinyl)-1,4-thiazepane 1,1-dioxide
PubChem CID103757043
Molecular FormulaC11H15BrN2O2S
Molecular Weight319.22 g/mol
Exact Mass318.00
IUPAC Name4-(5-bromo-3-methyl-2-pyridinyl)-1,4-thiazepane 1,1-dioxide
SMILESCc1cc(Br)cnc1N1CCCS(=O)(=O)CC1
InChIInChI=1S/C11H15BrN2O2S/c1-9-7-10(12)8-13-11(9)14-3-2-5-17(15,16)6-4-14/h7-8H,2-6H2,1H3
InChIKeySZASZVCUDVGKSF-UHFFFAOYSA-N
XLogP1.78
TPSA50.27 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.22
LogP ≤ 51.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

[2-(1,1-dioxo-1,4-thiazepan-4-yl)-4-methyl-3-pyridinyl]methanamine
CID 114083352
[4-(5-bromo-3-methyl-2-pyridinyl)piperazin-1-yl]-morpholin-4-ylmethanone
CID 133373263
5-bromo-2-[4-(chloromethyl)piperidin-1-yl]-3-methylpyridine
CID 79718248
N-[[6-(1,1-dioxo-1,4-thiazinan-4-yl)-5-methyl-3-pyridinyl]methyl]cyclopropanamine
CID 80630739
(3S)-1-(5-bromo-3-methyl-2-pyridinyl)-3-hydroxypiperidine-3-carboxamide
CID 129323035
1-[6-(1,1-dioxo-1,4-thiazinan-4-yl)-5-methyl-3-pyridinyl]butan-2-amine
CID 80634124
N-[[6-(1,1-dioxo-1,4-thiazinan-4-yl)-5-methyl-3-pyridinyl]methyl]propan-1-amine
CID 80630835
3-[4-(5-bromo-3-methyl-2-pyridinyl)-1,4-diazepan-1-yl]propan-1-amine
CID 79712364
1-(5-bromo-3-methyl-2-pyridinyl)-3-hydroxypiperidine-3-carboxamide
CID 128964566
[1-(5-bromo-3-methyl-2-pyridinyl)piperidin-3-yl]methanol
CID 79719028
N-[1-(5-bromo-3-methyl-2-pyridinyl)piperidin-3-yl]acetamide
CID 133359713
[1-(5-bromo-3-methyl-2-pyridinyl)-4-methylsulfanylpiperidin-4-yl]methanamine
CID 79712747

Frequently Asked Questions

What is the IUPAC name of 4-(5-bromo-3-methyl-2-pyridinyl)-1,4-thiazepane 1,1-dioxide?
The IUPAC name of 4-(5-bromo-3-methyl-2-pyridinyl)-1,4-thiazepane 1,1-dioxide (CID 103757043) is 4-(5-bromo-3-methyl-2-pyridinyl)-1,4-thiazepane 1,1-dioxide.
What is the SMILES notation for 4-(5-bromo-3-methyl-2-pyridinyl)-1,4-thiazepane 1,1-dioxide?
The canonical SMILES for 4-(5-bromo-3-methyl-2-pyridinyl)-1,4-thiazepane 1,1-dioxide is Cc1cc(Br)cnc1N1CCCS(=O)(=O)CC1.
What is the InChIKey of 4-(5-bromo-3-methyl-2-pyridinyl)-1,4-thiazepane 1,1-dioxide?
The InChIKey is SZASZVCUDVGKSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15BrN2O2S/c1-9-7-10(12)8-13-11(9)14-3-2-5-17(15,16)6-4-14/h7-8H,2-6H2,1H3.
What are the key properties of 4-(5-bromo-3-methyl-2-pyridinyl)-1,4-thiazepane 1,1-dioxide?
4-(5-bromo-3-methyl-2-pyridinyl)-1,4-thiazepane 1,1-dioxide has a molecular weight of 319.22 g/mol, XLogP of 1.78, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(5-bromo-3-methyl-2-pyridinyl)-1,4-thiazepane 1,1-dioxide is sourced from PubChem (CID 103757043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).