(2S)-2-[4-(1H-pyrrolo[2,3-b]pyridin-3-ylsulfonyl)piperazin-1-yl]propanoic acid

C14H18N4O4S — CID 125149524

IUPAC(2S)-2-[4-(1H-pyrrolo[2,3-b]pyridin-3-ylsulfonyl)piperazin-1-yl]propanoic acid
SMILESC[C@@H](C(=O)O)N1CCN(S(=O)(=O)c2c[nH]c3ncccc23)CC1
InChIInChI=1S/C14H18N4O4S/c1-10(14(19)20)17-5-7-18(8-6-17)23(21,22)12-9-16-13-11(12)3-2-4-15-13/h2-4,9-10H,5-8H2,1H3,(H,15,16)(H,19,20)/t10-/m0/s1
InChIKeyXPDGGOBRBBOSQP-JTQLQIEISA-N
MW338.39 g/mol
LogP0.34
Rot. Bonds4

About (2S)-2-[4-(1H-pyrrolo[2,3-b]pyridin-3-ylsulfonyl)piperazin-1-yl]propanoic acid

(2S)-2-[4-(1H-pyrrolo[2,3-b]pyridin-3-ylsulfonyl)piperazin-1-yl]propanoic acid (PubChem CID 125149524) has the molecular formula C14H18N4O4S and a molecular weight of 338.39 g/mol. Its IUPAC name is (2S)-2-[4-(1H-pyrrolo[2,3-b]pyridin-3-ylsulfonyl)piperazin-1-yl]propanoic acid.

Molecular Properties

Compound Name(2S)-2-[4-(1H-pyrrolo[2,3-b]pyridin-3-ylsulfonyl)piperazin-1-yl]propanoic acid
PubChem CID125149524
Molecular FormulaC14H18N4O4S
Molecular Weight338.39 g/mol
Exact Mass338.10
IUPAC Name(2S)-2-[4-(1H-pyrrolo[2,3-b]pyridin-3-ylsulfonyl)piperazin-1-yl]propanoic acid
SMILESC[C@@H](C(=O)O)N1CCN(S(=O)(=O)c2c[nH]c3ncccc23)CC1
InChIInChI=1S/C14H18N4O4S/c1-10(14(19)20)17-5-7-18(8-6-17)23(21,22)12-9-16-13-11(12)3-2-4-15-13/h2-4,9-10H,5-8H2,1H3,(H,15,16)(H,19,20)/t10-/m0/s1
InChIKeyXPDGGOBRBBOSQP-JTQLQIEISA-N
XLogP0.34
TPSA106.60 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.39
LogP ≤ 50.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

3-methyl-1-[4-(1H-pyrrolo[2,3-b]pyridin-3-ylsulfonyl)piperazin-1-yl]butan-1-one
CID 47067815
N-(1-cyanocyclohexyl)-2-[4-(1H-pyrrolo[2,3-b]pyridin-3-ylsulfonyl)piperazin-1-yl]propanamide
CID 55988494
N-(3-fluoro-4-methylphenyl)-2-[4-(1H-pyrrolo[2,3-b]pyridin-3-ylsulfonyl)piperazin-1-yl]propanamide
CID 55989533
2-[4-(1H-pyrrolo[2,3-b]pyridin-3-ylmethyl)piperazin-1-yl]propanoic acid
CID 66413194
3-[4-[1-(3-fluorophenyl)ethyl]piperazin-1-yl]sulfonyl-1H-pyrrolo[2,3-b]pyridine
CID 55989267
2-phenyl-5-[1-[4-(1H-pyrrolo[2,3-b]pyridin-3-ylsulfonyl)piperazin-1-yl]ethyl]-1,3,4-oxadiazole
CID 55988104
1-[4-(1H-pyrrolo[2,3-b]pyridin-3-ylsulfonyl)piperazin-1-yl]hexan-1-one
CID 51123164
1-(1H-pyrrolo[2,3-b]pyridin-3-ylsulfonyl)pyrrolidine-3-carboxylic acid
CID 63030810
1-benzyl-3-[3-methyl-1-oxo-1-[4-(1H-pyrrolo[2,3-b]pyridin-3-ylsulfonyl)piperazin-1-yl]butan-2-yl]urea
CID 55981095
3-[4-(4,6-dimethylpyrimidin-2-yl)piperazin-1-yl]sulfonyl-1H-pyrrolo[2,3-b]pyridine
CID 47068629
3-(1,4-diazepan-1-ylsulfonyl)-1H-pyrrolo[2,3-b]pyridine
CID 61171970
4-[[4-(1H-pyrrolo[2,3-b]pyridin-3-ylsulfonyl)piperazine-1-carbonyl]amino]butanoic acid
CID 122021506

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[4-(1H-pyrrolo[2,3-b]pyridin-3-ylsulfonyl)piperazin-1-yl]propanoic acid?
The IUPAC name of (2S)-2-[4-(1H-pyrrolo[2,3-b]pyridin-3-ylsulfonyl)piperazin-1-yl]propanoic acid (CID 125149524) is (2S)-2-[4-(1H-pyrrolo[2,3-b]pyridin-3-ylsulfonyl)piperazin-1-yl]propanoic acid.
What is the SMILES notation for (2S)-2-[4-(1H-pyrrolo[2,3-b]pyridin-3-ylsulfonyl)piperazin-1-yl]propanoic acid?
The canonical SMILES for (2S)-2-[4-(1H-pyrrolo[2,3-b]pyridin-3-ylsulfonyl)piperazin-1-yl]propanoic acid is C[C@@H](C(=O)O)N1CCN(S(=O)(=O)c2c[nH]c3ncccc23)CC1.
What is the InChIKey of (2S)-2-[4-(1H-pyrrolo[2,3-b]pyridin-3-ylsulfonyl)piperazin-1-yl]propanoic acid?
The InChIKey is XPDGGOBRBBOSQP-JTQLQIEISA-N. The full InChI is InChI=1S/C14H18N4O4S/c1-10(14(19)20)17-5-7-18(8-6-17)23(21,22)12-9-16-13-11(12)3-2-4-15-13/h2-4,9-10H,5-8H2,1H3,(H,15,16)(H,19,20)/t10-/m0/s1.
What are the key properties of (2S)-2-[4-(1H-pyrrolo[2,3-b]pyridin-3-ylsulfonyl)piperazin-1-yl]propanoic acid?
(2S)-2-[4-(1H-pyrrolo[2,3-b]pyridin-3-ylsulfonyl)piperazin-1-yl]propanoic acid has a molecular weight of 338.39 g/mol, XLogP of 0.34, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[4-(1H-pyrrolo[2,3-b]pyridin-3-ylsulfonyl)piperazin-1-yl]propanoic acid is sourced from PubChem (CID 125149524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).