3-pyridin-3-ylsulfonyl-3-(1H-pyrrol-2-yl)propanoic acid

C12H12N2O4S — CID 57211622

IUPAC3-pyridin-3-ylsulfonyl-3-(1H-pyrrol-2-yl)propanoic acid
SMILESO=C(O)CC(c1ccc[nH]1)S(=O)(=O)c1cccnc1
InChIInChI=1S/C12H12N2O4S/c15-12(16)7-11(10-4-2-6-14-10)19(17,18)9-3-1-5-13-8-9/h1-6,8,11,14H,7H2,(H,15,16)
InChIKeyPNHNVRIRXDJNOT-UHFFFAOYSA-N
MW280.31 g/mol
LogP1.40
Rot. Bonds5

About 3-pyridin-3-ylsulfonyl-3-(1H-pyrrol-2-yl)propanoic acid

3-pyridin-3-ylsulfonyl-3-(1H-pyrrol-2-yl)propanoic acid (PubChem CID 57211622) has the molecular formula C12H12N2O4S and a molecular weight of 280.31 g/mol. Its IUPAC name is 3-pyridin-3-ylsulfonyl-3-(1H-pyrrol-2-yl)propanoic acid.

Molecular Properties

Compound Name3-pyridin-3-ylsulfonyl-3-(1H-pyrrol-2-yl)propanoic acid
PubChem CID57211622
Molecular FormulaC12H12N2O4S
Molecular Weight280.31 g/mol
Exact Mass280.05
IUPAC Name3-pyridin-3-ylsulfonyl-3-(1H-pyrrol-2-yl)propanoic acid
SMILESO=C(O)CC(c1ccc[nH]1)S(=O)(=O)c1cccnc1
InChIInChI=1S/C12H12N2O4S/c15-12(16)7-11(10-4-2-6-14-10)19(17,18)9-3-1-5-13-8-9/h1-6,8,11,14H,7H2,(H,15,16)
InChIKeyPNHNVRIRXDJNOT-UHFFFAOYSA-N
XLogP1.40
TPSA100.12 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.31
LogP ≤ 51.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-pyridin-3-ylsulfonyl-3-(1H-pyrrol-2-yl)propanoic acid?
The IUPAC name of 3-pyridin-3-ylsulfonyl-3-(1H-pyrrol-2-yl)propanoic acid (CID 57211622) is 3-pyridin-3-ylsulfonyl-3-(1H-pyrrol-2-yl)propanoic acid.
What is the SMILES notation for 3-pyridin-3-ylsulfonyl-3-(1H-pyrrol-2-yl)propanoic acid?
The canonical SMILES for 3-pyridin-3-ylsulfonyl-3-(1H-pyrrol-2-yl)propanoic acid is O=C(O)CC(c1ccc[nH]1)S(=O)(=O)c1cccnc1.
What is the InChIKey of 3-pyridin-3-ylsulfonyl-3-(1H-pyrrol-2-yl)propanoic acid?
The InChIKey is PNHNVRIRXDJNOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N2O4S/c15-12(16)7-11(10-4-2-6-14-10)19(17,18)9-3-1-5-13-8-9/h1-6,8,11,14H,7H2,(H,15,16).
What are the key properties of 3-pyridin-3-ylsulfonyl-3-(1H-pyrrol-2-yl)propanoic acid?
3-pyridin-3-ylsulfonyl-3-(1H-pyrrol-2-yl)propanoic acid has a molecular weight of 280.31 g/mol, XLogP of 1.40, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-pyridin-3-ylsulfonyl-3-(1H-pyrrol-2-yl)propanoic acid is sourced from PubChem (CID 57211622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).