3-[N-(1H-pyrrol-3-ylsulfonyl)anilino]propanoic acid

C13H14N2O4S — CID 60830003

IUPAC3-[N-(1H-pyrrol-3-ylsulfonyl)anilino]propanoic acid
SMILESO=C(O)CCN(c1ccccc1)S(=O)(=O)c1cc[nH]c1
InChIInChI=1S/C13H14N2O4S/c16-13(17)7-9-15(11-4-2-1-3-5-11)20(18,19)12-6-8-14-10-12/h1-6,8,10,14H,7,9H2,(H,16,17)
InChIKeyQLPHZAWRMGLETK-UHFFFAOYSA-N
MW294.33 g/mol
LogP1.68
Rot. Bonds6

About 3-[N-(1H-pyrrol-3-ylsulfonyl)anilino]propanoic acid

3-[N-(1H-pyrrol-3-ylsulfonyl)anilino]propanoic acid (PubChem CID 60830003) has the molecular formula C13H14N2O4S and a molecular weight of 294.33 g/mol. Its IUPAC name is 3-[N-(1H-pyrrol-3-ylsulfonyl)anilino]propanoic acid.

Molecular Properties

Compound Name3-[N-(1H-pyrrol-3-ylsulfonyl)anilino]propanoic acid
PubChem CID60830003
Molecular FormulaC13H14N2O4S
Molecular Weight294.33 g/mol
Exact Mass294.07
IUPAC Name3-[N-(1H-pyrrol-3-ylsulfonyl)anilino]propanoic acid
SMILESO=C(O)CCN(c1ccccc1)S(=O)(=O)c1cc[nH]c1
InChIInChI=1S/C13H14N2O4S/c16-13(17)7-9-15(11-4-2-1-3-5-11)20(18,19)12-6-8-14-10-12/h1-6,8,10,14H,7,9H2,(H,16,17)
InChIKeyQLPHZAWRMGLETK-UHFFFAOYSA-N
XLogP1.68
TPSA90.47 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.33
LogP ≤ 51.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

3-[methyl(1H-pyrrol-3-ylsulfonyl)amino]propanoic acid
CID 12037818
3-[N-(benzenesulfonyl)-4-chloroanilino]propanoic acid
CID 50890227
4-(N-(3,4-dichlorophenyl)sulfonylanilino)butanoic acid
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4-(N-methylsulfonylanilino)butanoic acid
CID 50889586
4-[N-(benzenesulfonyl)-4-iodoanilino]butanoic acid
CID 50891009
3-(N-(2-formylphenyl)sulfonylanilino)propanoic acid
CID 89326526
4-(N-(3-nitrophenyl)sulfonylanilino)butanoic acid
CID 50889630
4-[N-(benzenesulfonyl)-4-ethylanilino]butanoic acid
CID 50892758
3-[N-(2-methylsulfonylethylsulfonyl)anilino]propanoic acid
CID 63245389
2-[propan-2-yl(1H-pyrrol-3-ylsulfonyl)amino]acetic acid
CID 60828806
4-phenyl-4-(1H-pyrrol-3-ylsulfonylamino)butanoic acid
CID 60827707
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CID 50893221

Frequently Asked Questions

What is the IUPAC name of 3-[N-(1H-pyrrol-3-ylsulfonyl)anilino]propanoic acid?
The IUPAC name of 3-[N-(1H-pyrrol-3-ylsulfonyl)anilino]propanoic acid (CID 60830003) is 3-[N-(1H-pyrrol-3-ylsulfonyl)anilino]propanoic acid.
What is the SMILES notation for 3-[N-(1H-pyrrol-3-ylsulfonyl)anilino]propanoic acid?
The canonical SMILES for 3-[N-(1H-pyrrol-3-ylsulfonyl)anilino]propanoic acid is O=C(O)CCN(c1ccccc1)S(=O)(=O)c1cc[nH]c1.
What is the InChIKey of 3-[N-(1H-pyrrol-3-ylsulfonyl)anilino]propanoic acid?
The InChIKey is QLPHZAWRMGLETK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N2O4S/c16-13(17)7-9-15(11-4-2-1-3-5-11)20(18,19)12-6-8-14-10-12/h1-6,8,10,14H,7,9H2,(H,16,17).
What are the key properties of 3-[N-(1H-pyrrol-3-ylsulfonyl)anilino]propanoic acid?
3-[N-(1H-pyrrol-3-ylsulfonyl)anilino]propanoic acid has a molecular weight of 294.33 g/mol, XLogP of 1.68, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[N-(1H-pyrrol-3-ylsulfonyl)anilino]propanoic acid is sourced from PubChem (CID 60830003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).