1-(3-bromo-2-pyridinyl)-3-methylsulfonyl-N-propylpropan-1-amine

C12H19BrN2O2S — CID 114982999

IUPAC1-(3-bromo-2-pyridinyl)-3-methylsulfonyl-N-propylpropan-1-amine
SMILESCCCNC(CCS(C)(=O)=O)c1ncccc1Br
InChIInChI=1S/C12H19BrN2O2S/c1-3-7-14-11(6-9-18(2,16)17)12-10(13)5-4-8-15-12/h4-5,8,11,14H,3,6-7,9H2,1-2H3
InChIKeyZBBABFNOYVBNDR-UHFFFAOYSA-N
MW335.27 g/mol
LogP2.32
Rot. Bonds7

About 1-(3-bromo-2-pyridinyl)-3-methylsulfonyl-N-propylpropan-1-amine

1-(3-bromo-2-pyridinyl)-3-methylsulfonyl-N-propylpropan-1-amine (PubChem CID 114982999) has the molecular formula C12H19BrN2O2S and a molecular weight of 335.27 g/mol. Its IUPAC name is 1-(3-bromo-2-pyridinyl)-3-methylsulfonyl-N-propylpropan-1-amine.

Molecular Properties

Compound Name1-(3-bromo-2-pyridinyl)-3-methylsulfonyl-N-propylpropan-1-amine
PubChem CID114982999
Molecular FormulaC12H19BrN2O2S
Molecular Weight335.27 g/mol
Exact Mass334.04
IUPAC Name1-(3-bromo-2-pyridinyl)-3-methylsulfonyl-N-propylpropan-1-amine
SMILESCCCNC(CCS(C)(=O)=O)c1ncccc1Br
InChIInChI=1S/C12H19BrN2O2S/c1-3-7-14-11(6-9-18(2,16)17)12-10(13)5-4-8-15-12/h4-5,8,11,14H,3,6-7,9H2,1-2H3
InChIKeyZBBABFNOYVBNDR-UHFFFAOYSA-N
XLogP2.32
TPSA59.06 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.27
LogP ≤ 52.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-(3-ethyl-2-pyridinyl)-3-methylsulfonyl-N-propylpropan-1-amine
CID 82730810
1-(2-bromophenyl)-3-methylsulfonyl-N-propylpropan-1-amine
CID 55093898
1-(3-bromo-2-pyridinyl)-3-methylsulfonylpropan-1-amine
CID 114982995
4-ethylsulfonyl-1-(3-methyl-2-pyridinyl)-N-propylbutan-1-amine
CID 65095907
N-ethyl-1-(2-methyl-3-pyridinyl)-3-methylsulfonylpropan-1-amine
CID 114984281
N-methyl-1-(3-methyl-2-pyridinyl)-3-methylsulfonylpropan-1-amine
CID 62603574
1-(3-chloro-2-pyridinyl)-N-propylbutan-1-amine
CID 103444817
1-(2-bromo-6-fluorophenyl)-4-methylsulfonyl-N-propylbutan-1-amine
CID 114887337
1-(3-ethyl-2-pyridinyl)-N-propylheptan-1-amine
CID 82740601
1-(2-bromophenyl)sulfanyl-4-methylsulfonyl-N-propylbutan-2-amine
CID 66143702
1-(3-bromo-2-pyridinyl)-4-ethylsulfonylbutan-1-ol
CID 113398312
1-(3-ethyl-2-pyridinyl)-N-propylpent-4-yn-1-amine
CID 82741096

Frequently Asked Questions

What is the IUPAC name of 1-(3-bromo-2-pyridinyl)-3-methylsulfonyl-N-propylpropan-1-amine?
The IUPAC name of 1-(3-bromo-2-pyridinyl)-3-methylsulfonyl-N-propylpropan-1-amine (CID 114982999) is 1-(3-bromo-2-pyridinyl)-3-methylsulfonyl-N-propylpropan-1-amine.
What is the SMILES notation for 1-(3-bromo-2-pyridinyl)-3-methylsulfonyl-N-propylpropan-1-amine?
The canonical SMILES for 1-(3-bromo-2-pyridinyl)-3-methylsulfonyl-N-propylpropan-1-amine is CCCNC(CCS(C)(=O)=O)c1ncccc1Br.
What is the InChIKey of 1-(3-bromo-2-pyridinyl)-3-methylsulfonyl-N-propylpropan-1-amine?
The InChIKey is ZBBABFNOYVBNDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19BrN2O2S/c1-3-7-14-11(6-9-18(2,16)17)12-10(13)5-4-8-15-12/h4-5,8,11,14H,3,6-7,9H2,1-2H3.
What are the key properties of 1-(3-bromo-2-pyridinyl)-3-methylsulfonyl-N-propylpropan-1-amine?
1-(3-bromo-2-pyridinyl)-3-methylsulfonyl-N-propylpropan-1-amine has a molecular weight of 335.27 g/mol, XLogP of 2.32, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-bromo-2-pyridinyl)-3-methylsulfonyl-N-propylpropan-1-amine is sourced from PubChem (CID 114982999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).