3-[(4-pyrrolidin-1-ylsulfonyl-2-pyridinyl)amino]propanoic acid

C12H17N3O4S — CID 122048163

IUPAC3-[(4-pyrrolidin-1-ylsulfonyl-2-pyridinyl)amino]propanoic acid
SMILESO=C(O)CCNc1cc(S(=O)(=O)N2CCCC2)ccn1
InChIInChI=1S/C12H17N3O4S/c16-12(17)4-6-14-11-9-10(3-5-13-11)20(18,19)15-7-1-2-8-15/h3,5,9H,1-2,4,6-8H2,(H,13,14)(H,16,17)
InChIKeyBFBLTQMQGATHHM-UHFFFAOYSA-N
MW299.35 g/mol
LogP0.75
Rot. Bonds6

About 3-[(4-pyrrolidin-1-ylsulfonyl-2-pyridinyl)amino]propanoic acid

3-[(4-pyrrolidin-1-ylsulfonyl-2-pyridinyl)amino]propanoic acid (PubChem CID 122048163) has the molecular formula C12H17N3O4S and a molecular weight of 299.35 g/mol. Its IUPAC name is 3-[(4-pyrrolidin-1-ylsulfonyl-2-pyridinyl)amino]propanoic acid.

Molecular Properties

Compound Name3-[(4-pyrrolidin-1-ylsulfonyl-2-pyridinyl)amino]propanoic acid
PubChem CID122048163
Molecular FormulaC12H17N3O4S
Molecular Weight299.35 g/mol
Exact Mass299.09
IUPAC Name3-[(4-pyrrolidin-1-ylsulfonyl-2-pyridinyl)amino]propanoic acid
SMILESO=C(O)CCNc1cc(S(=O)(=O)N2CCCC2)ccn1
InChIInChI=1S/C12H17N3O4S/c16-12(17)4-6-14-11-9-10(3-5-13-11)20(18,19)15-7-1-2-8-15/h3,5,9H,1-2,4,6-8H2,(H,13,14)(H,16,17)
InChIKeyBFBLTQMQGATHHM-UHFFFAOYSA-N
XLogP0.75
TPSA99.60 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.35
LogP ≤ 50.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

[1-[[2-(propylamino)-4-pyridinyl]sulfonyl]piperidin-4-yl]methanol
CID 62164530
1-[[2-(propylamino)-4-pyridinyl]sulfonyl]piperidin-3-ol
CID 62153093
N-ethyl-4-(1,4-thiazepan-4-ylsulfonyl)pyridin-2-amine
CID 62152799
3-[(2-piperidin-1-ylpyrimidin-4-yl)amino]propanoic acid
CID 122048200
N-[(4-methyl-5-propan-2-yl-1,2,4-triazol-3-yl)methyl]-4-pyrrolidin-1-ylsulfonylpyridin-2-amine
CID 136538529
N-ethyl-4-[(1-oxo-1,4-thiazinan-4-yl)sulfonyl]pyridin-2-amine
CID 55043507
4-[[2-(propylamino)-4-pyridinyl]sulfonyl]piperazine-2,6-dione
CID 66061656
4-(4-benzylpiperazin-1-yl)sulfonyl-N-ethylpyridin-2-amine
CID 113228640
1-[[2-(ethylamino)-4-pyridinyl]sulfonyl]pyrrolidin-3-ol
CID 62942337
4-(2-chloro-4-pyrrolidin-1-ylsulfonylphenoxy)butanoic acid
CID 146132875
N-(4-methyl-2-pyridinyl)-3-(4-piperidin-1-ylsulfonylphenyl)propanamide
CID 35029071
4-(8-azaspiro[4.5]decan-8-ylsulfonyl)-N-methylpyridin-2-amine
CID 63162051

Frequently Asked Questions

What is the IUPAC name of 3-[(4-pyrrolidin-1-ylsulfonyl-2-pyridinyl)amino]propanoic acid?
The IUPAC name of 3-[(4-pyrrolidin-1-ylsulfonyl-2-pyridinyl)amino]propanoic acid (CID 122048163) is 3-[(4-pyrrolidin-1-ylsulfonyl-2-pyridinyl)amino]propanoic acid.
What is the SMILES notation for 3-[(4-pyrrolidin-1-ylsulfonyl-2-pyridinyl)amino]propanoic acid?
The canonical SMILES for 3-[(4-pyrrolidin-1-ylsulfonyl-2-pyridinyl)amino]propanoic acid is O=C(O)CCNc1cc(S(=O)(=O)N2CCCC2)ccn1.
What is the InChIKey of 3-[(4-pyrrolidin-1-ylsulfonyl-2-pyridinyl)amino]propanoic acid?
The InChIKey is BFBLTQMQGATHHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N3O4S/c16-12(17)4-6-14-11-9-10(3-5-13-11)20(18,19)15-7-1-2-8-15/h3,5,9H,1-2,4,6-8H2,(H,13,14)(H,16,17).
What are the key properties of 3-[(4-pyrrolidin-1-ylsulfonyl-2-pyridinyl)amino]propanoic acid?
3-[(4-pyrrolidin-1-ylsulfonyl-2-pyridinyl)amino]propanoic acid has a molecular weight of 299.35 g/mol, XLogP of 0.75, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-pyrrolidin-1-ylsulfonyl-2-pyridinyl)amino]propanoic acid is sourced from PubChem (CID 122048163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).