5-bromo-N-[[4-(methylsulfonylmethyl)oxan-4-yl]methyl]pyridin-3-amine

C13H19BrN2O3S — CID 133405812

IUPAC5-bromo-N-[[4-(methylsulfonylmethyl)oxan-4-yl]methyl]pyridin-3-amine
SMILESCS(=O)(=O)CC1(CNc2cncc(Br)c2)CCOCC1
InChIInChI=1S/C13H19BrN2O3S/c1-20(17,18)10-13(2-4-19-5-3-13)9-16-12-6-11(14)7-15-8-12/h6-8,16H,2-5,9-10H2,1H3
InChIKeyIPLBLBXCXNJLTF-UHFFFAOYSA-N
MW363.28 g/mol
LogP2.10
Rot. Bonds5

About 5-bromo-N-[[4-(methylsulfonylmethyl)oxan-4-yl]methyl]pyridin-3-amine

5-bromo-N-[[4-(methylsulfonylmethyl)oxan-4-yl]methyl]pyridin-3-amine (PubChem CID 133405812) has the molecular formula C13H19BrN2O3S and a molecular weight of 363.28 g/mol. Its IUPAC name is 5-bromo-N-[[4-(methylsulfonylmethyl)oxan-4-yl]methyl]pyridin-3-amine.

Molecular Properties

Compound Name5-bromo-N-[[4-(methylsulfonylmethyl)oxan-4-yl]methyl]pyridin-3-amine
PubChem CID133405812
Molecular FormulaC13H19BrN2O3S
Molecular Weight363.28 g/mol
Exact Mass362.03
IUPAC Name5-bromo-N-[[4-(methylsulfonylmethyl)oxan-4-yl]methyl]pyridin-3-amine
SMILESCS(=O)(=O)CC1(CNc2cncc(Br)c2)CCOCC1
InChIInChI=1S/C13H19BrN2O3S/c1-20(17,18)10-13(2-4-19-5-3-13)9-16-12-6-11(14)7-15-8-12/h6-8,16H,2-5,9-10H2,1H3
InChIKeyIPLBLBXCXNJLTF-UHFFFAOYSA-N
XLogP2.10
TPSA68.29 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.28
LogP ≤ 52.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

5-bromo-N-[(3-methyloxetan-3-yl)methyl]pyridin-3-amine
CID 130161188
N-methyl-1-[4-(methylsulfonylmethyl)oxan-4-yl]methanamine
CID 139514127
2,5,6-trimethyl-N-[[4-(methylsulfonylmethyl)oxan-4-yl]methyl]pyrimidin-4-amine
CID 133405927
5-bromo-N-[(1-methylsulfanylcyclobutyl)methyl]pyridin-3-amine
CID 107268827
N-[[4-(methylsulfonylmethyl)oxan-4-yl]methyl]-1,3-benzothiazol-2-amine
CID 133405909
5-bromo-N-(2,2-dimethyl-4-methylsulfonylbutyl)pyridin-3-amine
CID 75422660
4-(3-methyl-1,2,4-oxadiazol-5-yl)-N-[[4-(methylsulfonylmethyl)oxan-4-yl]methyl]pyridin-2-amine
CID 133405841
2-methyl-N-[[4-(methylsulfonylmethyl)oxan-4-yl]methyl]-4-nitroaniline
CID 133405868
2-ethyl-N-[[4-(methylsulfonylmethyl)oxan-4-yl]methyl]thieno[2,3-d]pyrimidin-4-amine
CID 133405891
N-[[4-(methylsulfonylmethyl)oxan-4-yl]methyl]-3-nitropyridin-2-amine
CID 133405865
N-[[4-(methylsulfonylmethyl)oxan-4-yl]methyl]-4-phenyl-1,3-thiazol-2-amine
CID 133405929
3-[(5-bromo-3-pyridinyl)amino]propane-1-sulfonamide
CID 104531690

Frequently Asked Questions

What is the IUPAC name of 5-bromo-N-[[4-(methylsulfonylmethyl)oxan-4-yl]methyl]pyridin-3-amine?
The IUPAC name of 5-bromo-N-[[4-(methylsulfonylmethyl)oxan-4-yl]methyl]pyridin-3-amine (CID 133405812) is 5-bromo-N-[[4-(methylsulfonylmethyl)oxan-4-yl]methyl]pyridin-3-amine.
What is the SMILES notation for 5-bromo-N-[[4-(methylsulfonylmethyl)oxan-4-yl]methyl]pyridin-3-amine?
The canonical SMILES for 5-bromo-N-[[4-(methylsulfonylmethyl)oxan-4-yl]methyl]pyridin-3-amine is CS(=O)(=O)CC1(CNc2cncc(Br)c2)CCOCC1.
What is the InChIKey of 5-bromo-N-[[4-(methylsulfonylmethyl)oxan-4-yl]methyl]pyridin-3-amine?
The InChIKey is IPLBLBXCXNJLTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19BrN2O3S/c1-20(17,18)10-13(2-4-19-5-3-13)9-16-12-6-11(14)7-15-8-12/h6-8,16H,2-5,9-10H2,1H3.
What are the key properties of 5-bromo-N-[[4-(methylsulfonylmethyl)oxan-4-yl]methyl]pyridin-3-amine?
5-bromo-N-[[4-(methylsulfonylmethyl)oxan-4-yl]methyl]pyridin-3-amine has a molecular weight of 363.28 g/mol, XLogP of 2.10, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-N-[[4-(methylsulfonylmethyl)oxan-4-yl]methyl]pyridin-3-amine is sourced from PubChem (CID 133405812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).