2-[propan-2-yl(1H-pyrrol-3-ylsulfonyl)amino]acetic acid

C9H14N2O4S — CID 60828806

IUPAC2-[propan-2-yl(1H-pyrrol-3-ylsulfonyl)amino]acetic acid
SMILESCC(C)N(CC(=O)O)S(=O)(=O)c1cc[nH]c1
InChIInChI=1S/C9H14N2O4S/c1-7(2)11(6-9(12)13)16(14,15)8-3-4-10-5-8/h3-5,7,10H,6H2,1-2H3,(H,12,13)
InChIKeyFQGVBOMTGVUDHK-UHFFFAOYSA-N
MW246.29 g/mol
LogP0.50
Rot. Bonds5

About 2-[propan-2-yl(1H-pyrrol-3-ylsulfonyl)amino]acetic acid

2-[propan-2-yl(1H-pyrrol-3-ylsulfonyl)amino]acetic acid (PubChem CID 60828806) has the molecular formula C9H14N2O4S and a molecular weight of 246.29 g/mol. Its IUPAC name is 2-[propan-2-yl(1H-pyrrol-3-ylsulfonyl)amino]acetic acid.

Molecular Properties

Compound Name2-[propan-2-yl(1H-pyrrol-3-ylsulfonyl)amino]acetic acid
PubChem CID60828806
Molecular FormulaC9H14N2O4S
Molecular Weight246.29 g/mol
Exact Mass246.07
IUPAC Name2-[propan-2-yl(1H-pyrrol-3-ylsulfonyl)amino]acetic acid
SMILESCC(C)N(CC(=O)O)S(=O)(=O)c1cc[nH]c1
InChIInChI=1S/C9H14N2O4S/c1-7(2)11(6-9(12)13)16(14,15)8-3-4-10-5-8/h3-5,7,10H,6H2,1-2H3,(H,12,13)
InChIKeyFQGVBOMTGVUDHK-UHFFFAOYSA-N
XLogP0.50
TPSA90.47 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.29
LogP ≤ 50.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

1H-pyrrole-3-sulfonamide;2,2,2-trifluoroacetic acid
CID 68755917
(1H-pyrrol-3-ylsulfonylamino) 2,2,2-trifluoroacetate
CID 68755918
N-[(2R)-1,1,1-trifluorobutan-2-yl]-1H-pyrrole-3-sulfonamide
CID 159847585
N-[(2S)-1,1,1-trifluorobutan-2-yl]-1H-pyrrole-3-sulfonamide
CID 159847586
N-[(2R)-1,1,1-trifluoropropan-2-yl]-1H-pyrrole-3-sulfonamide
CID 159980594
ethyl formate;N-(1,1,1-trifluoropropan-2-yl)-1H-pyrrole-3-sulfonamide
CID 174939784
N-(1,1,1-trifluoropropan-2-yl)-1H-pyrrole-3-sulfonamide
CID 174939785
N-(1,1,1-trifluorobutan-2-yl)-1H-pyrrole-3-sulfonamide
CID 174971866
(2R)-2-amino-3-(1H-pyrrol-3-ylsulfinyl)propanoic acid
CID 101863016
2-[1H-pyrrol-3-ylsulfonyl(2,2,2-trifluoroethyl)amino]acetic acid
CID 79258145
2-[(1-Methylpyrrol-3-yl)sulfonyl-(2,2,2-trifluoroethyl)amino]acetic acid
CID 79258815
3,3,3-Trifluoro-2-methyl-2-[(1-methylpyrrol-3-yl)sulfonylamino]propanoic acid
CID 79792889

Frequently Asked Questions

What is the IUPAC name of 2-[propan-2-yl(1H-pyrrol-3-ylsulfonyl)amino]acetic acid?
The IUPAC name of 2-[propan-2-yl(1H-pyrrol-3-ylsulfonyl)amino]acetic acid (CID 60828806) is 2-[propan-2-yl(1H-pyrrol-3-ylsulfonyl)amino]acetic acid.
What is the SMILES notation for 2-[propan-2-yl(1H-pyrrol-3-ylsulfonyl)amino]acetic acid?
The canonical SMILES for 2-[propan-2-yl(1H-pyrrol-3-ylsulfonyl)amino]acetic acid is CC(C)N(CC(=O)O)S(=O)(=O)c1cc[nH]c1.
What is the InChIKey of 2-[propan-2-yl(1H-pyrrol-3-ylsulfonyl)amino]acetic acid?
The InChIKey is FQGVBOMTGVUDHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14N2O4S/c1-7(2)11(6-9(12)13)16(14,15)8-3-4-10-5-8/h3-5,7,10H,6H2,1-2H3,(H,12,13).
What are the key properties of 2-[propan-2-yl(1H-pyrrol-3-ylsulfonyl)amino]acetic acid?
2-[propan-2-yl(1H-pyrrol-3-ylsulfonyl)amino]acetic acid has a molecular weight of 246.29 g/mol, XLogP of 0.50, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[propan-2-yl(1H-pyrrol-3-ylsulfonyl)amino]acetic acid is sourced from PubChem (CID 60828806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).