4-phenyl-4-(1H-pyrrol-3-ylsulfonylamino)butanoic acid

C14H16N2O4S — CID 60827707

IUPAC4-phenyl-4-(1H-pyrrol-3-ylsulfonylamino)butanoic acid
SMILESO=C(O)CCC(NS(=O)(=O)c1cc[nH]c1)c1ccccc1
InChIInChI=1S/C14H16N2O4S/c17-14(18)7-6-13(11-4-2-1-3-5-11)16-21(19,20)12-8-9-15-10-12/h1-5,8-10,13,15-16H,6-7H2,(H,17,18)
InChIKeyDRDUOFTXCRKCER-UHFFFAOYSA-N
MW308.36 g/mol
LogP1.90
Rot. Bonds7

About 4-phenyl-4-(1H-pyrrol-3-ylsulfonylamino)butanoic acid

4-phenyl-4-(1H-pyrrol-3-ylsulfonylamino)butanoic acid (PubChem CID 60827707) has the molecular formula C14H16N2O4S and a molecular weight of 308.36 g/mol. Its IUPAC name is 4-phenyl-4-(1H-pyrrol-3-ylsulfonylamino)butanoic acid.

Molecular Properties

Compound Name4-phenyl-4-(1H-pyrrol-3-ylsulfonylamino)butanoic acid
PubChem CID60827707
Molecular FormulaC14H16N2O4S
Molecular Weight308.36 g/mol
Exact Mass308.08
IUPAC Name4-phenyl-4-(1H-pyrrol-3-ylsulfonylamino)butanoic acid
SMILESO=C(O)CCC(NS(=O)(=O)c1cc[nH]c1)c1ccccc1
InChIInChI=1S/C14H16N2O4S/c17-14(18)7-6-13(11-4-2-1-3-5-11)16-21(19,20)12-8-9-15-10-12/h1-5,8-10,13,15-16H,6-7H2,(H,17,18)
InChIKeyDRDUOFTXCRKCER-UHFFFAOYSA-N
XLogP1.90
TPSA99.26 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.36
LogP ≤ 51.90
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

3-phenyl-3-(1H-pyrrol-3-ylsulfonylamino)propanoic acid
CID 43294270
4-[(3-cyclopropylphenyl)sulfonylamino]-4-phenylbutanoic acid
CID 167970130
4-[[methyl(propan-2-yl)sulfamoyl]amino]-4-phenylbutanoic acid
CID 61455733
4-(cyclopentylsulfonylamino)-4-phenylbutanoic acid
CID 105360745
N-(1-hydroxy-4,4-dimethylpentan-3-yl)-1H-pyrrole-3-sulfonamide
CID 106353453
(2R)-2-(2-chlorophenyl)-2-(1H-pyrrol-3-ylsulfonylamino)acetic acid
CID 107314959
1-N,3-N-bis[(1S)-2-hydroxy-1-phenylethyl]benzene-1,3-disulfonamide
CID 101191621
2-cyclopropyl-2-(1H-pyrrol-3-ylsulfonylamino)acetic acid
CID 62695399
methyl 9-[(4-fluorophenyl)sulfonylamino]-9-phenylnonanoate
CID 139616966
3-[methyl(1H-pyrrol-3-ylsulfonyl)amino]propanoic acid
CID 12037818
N-[(2S)-1,1,1-trifluorobutan-2-yl]-1H-pyrrole-3-sulfonamide
CID 159847586
4-(benzenesulfonamido)-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoic acid
CID 22975704

Frequently Asked Questions

What is the IUPAC name of 4-phenyl-4-(1H-pyrrol-3-ylsulfonylamino)butanoic acid?
The IUPAC name of 4-phenyl-4-(1H-pyrrol-3-ylsulfonylamino)butanoic acid (CID 60827707) is 4-phenyl-4-(1H-pyrrol-3-ylsulfonylamino)butanoic acid.
What is the SMILES notation for 4-phenyl-4-(1H-pyrrol-3-ylsulfonylamino)butanoic acid?
The canonical SMILES for 4-phenyl-4-(1H-pyrrol-3-ylsulfonylamino)butanoic acid is O=C(O)CCC(NS(=O)(=O)c1cc[nH]c1)c1ccccc1.
What is the InChIKey of 4-phenyl-4-(1H-pyrrol-3-ylsulfonylamino)butanoic acid?
The InChIKey is DRDUOFTXCRKCER-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N2O4S/c17-14(18)7-6-13(11-4-2-1-3-5-11)16-21(19,20)12-8-9-15-10-12/h1-5,8-10,13,15-16H,6-7H2,(H,17,18).
What are the key properties of 4-phenyl-4-(1H-pyrrol-3-ylsulfonylamino)butanoic acid?
4-phenyl-4-(1H-pyrrol-3-ylsulfonylamino)butanoic acid has a molecular weight of 308.36 g/mol, XLogP of 1.90, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-phenyl-4-(1H-pyrrol-3-ylsulfonylamino)butanoic acid is sourced from PubChem (CID 60827707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).