4-(1,3-benzodioxol-4-ylsulfonylamino)-5-phenylpentanoic acid

C18H19NO6S — CID 120782389

IUPAC4-(1,3-benzodioxol-4-ylsulfonylamino)-5-phenylpentanoic acid
SMILESO=C(O)CCC(Cc1ccccc1)NS(=O)(=O)c1cccc2c1OCO2
InChIInChI=1S/C18H19NO6S/c20-17(21)10-9-14(11-13-5-2-1-3-6-13)19-26(22,23)16-8-4-7-15-18(16)25-12-24-15/h1-8,14,19H,9-12H2,(H,20,21)
InChIKeyFKRHYGDREXKXAH-UHFFFAOYSA-N
MW377.42 g/mol
LogP2.17
Rot. Bonds8

About 4-(1,3-benzodioxol-4-ylsulfonylamino)-5-phenylpentanoic acid

4-(1,3-benzodioxol-4-ylsulfonylamino)-5-phenylpentanoic acid (PubChem CID 120782389) has the molecular formula C18H19NO6S and a molecular weight of 377.42 g/mol. Its IUPAC name is 4-(1,3-benzodioxol-4-ylsulfonylamino)-5-phenylpentanoic acid.

Molecular Properties

Compound Name4-(1,3-benzodioxol-4-ylsulfonylamino)-5-phenylpentanoic acid
PubChem CID120782389
Molecular FormulaC18H19NO6S
Molecular Weight377.42 g/mol
Exact Mass377.09
IUPAC Name4-(1,3-benzodioxol-4-ylsulfonylamino)-5-phenylpentanoic acid
SMILESO=C(O)CCC(Cc1ccccc1)NS(=O)(=O)c1cccc2c1OCO2
InChIInChI=1S/C18H19NO6S/c20-17(21)10-9-14(11-13-5-2-1-3-6-13)19-26(22,23)16-8-4-7-15-18(16)25-12-24-15/h1-8,14,19H,9-12H2,(H,20,21)
InChIKeyFKRHYGDREXKXAH-UHFFFAOYSA-N
XLogP2.17
TPSA101.93 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.42
LogP ≤ 52.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

(2S)-2-(1,3-benzodioxol-4-ylsulfonylamino)-3-methylbutanoic acid
CID 120782366
4-(furan-3-ylsulfonylamino)-5-phenylpentanoic acid
CID 120968808
4-[[3-(dimethylamino)phenyl]sulfonylamino]-5-phenylpentanoic acid
CID 120605787
4-[(3-ethoxyphenyl)sulfonylamino]-5-phenylpentanoic acid
CID 120728791
5-phenyl-4-[(2-phenylacetyl)amino]pentanoic acid
CID 120547336
2-(3,4-dihydro-2H-1,5-benzodioxepin-6-ylsulfonylamino)acetic acid
CID 136549742
1,3-benzodioxole-4-sulfonyl chloride
CID 22500110
(4R)-5-phenyl-4-(propan-2-ylamino)pentanoic acid
CID 155468055
4-[[1-cyanopropan-2-yl(methyl)sulfamoyl]amino]-5-phenylpentanoic acid
CID 122070983
5-phenyl-4-(propanoylamino)pentanoic acid
CID 120547072
5-phenyl-4-[[2-[(2-phenylacetyl)amino]acetyl]amino]pentanoic acid
CID 120547172
(1R,2S)-1-amino-1-(1,3-benzodioxol-4-yl)-3-phenylpropan-2-ol;hydrochloride
CID 171264931

Frequently Asked Questions

What is the IUPAC name of 4-(1,3-benzodioxol-4-ylsulfonylamino)-5-phenylpentanoic acid?
The IUPAC name of 4-(1,3-benzodioxol-4-ylsulfonylamino)-5-phenylpentanoic acid (CID 120782389) is 4-(1,3-benzodioxol-4-ylsulfonylamino)-5-phenylpentanoic acid.
What is the SMILES notation for 4-(1,3-benzodioxol-4-ylsulfonylamino)-5-phenylpentanoic acid?
The canonical SMILES for 4-(1,3-benzodioxol-4-ylsulfonylamino)-5-phenylpentanoic acid is O=C(O)CCC(Cc1ccccc1)NS(=O)(=O)c1cccc2c1OCO2.
What is the InChIKey of 4-(1,3-benzodioxol-4-ylsulfonylamino)-5-phenylpentanoic acid?
The InChIKey is FKRHYGDREXKXAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19NO6S/c20-17(21)10-9-14(11-13-5-2-1-3-6-13)19-26(22,23)16-8-4-7-15-18(16)25-12-24-15/h1-8,14,19H,9-12H2,(H,20,21).
What are the key properties of 4-(1,3-benzodioxol-4-ylsulfonylamino)-5-phenylpentanoic acid?
4-(1,3-benzodioxol-4-ylsulfonylamino)-5-phenylpentanoic acid has a molecular weight of 377.42 g/mol, XLogP of 2.17, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1,3-benzodioxol-4-ylsulfonylamino)-5-phenylpentanoic acid is sourced from PubChem (CID 120782389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).