4-[5-[2-(benzylsulfonylamino)ethyl]thiophen-2-yl]-4-hydroxybutanoic acid

C17H21NO5S2 — CID 57319413

IUPAC4-[5-[2-(benzylsulfonylamino)ethyl]thiophen-2-yl]-4-hydroxybutanoic acid
SMILESO=C(O)CCC(O)c1ccc(CCNS(=O)(=O)Cc2ccccc2)s1
InChIInChI=1S/C17H21NO5S2/c19-15(7-9-17(20)21)16-8-6-14(24-16)10-11-18-25(22,23)12-13-4-2-1-3-5-13/h1-6,8,15,18-19H,7,9-12H2,(H,20,21)
InChIKeyHDUSLDCBSXBKHR-UHFFFAOYSA-N
MW383.49 g/mol
LogP2.31
Rot. Bonds10

About 4-[5-[2-(benzylsulfonylamino)ethyl]thiophen-2-yl]-4-hydroxybutanoic acid

4-[5-[2-(benzylsulfonylamino)ethyl]thiophen-2-yl]-4-hydroxybutanoic acid (PubChem CID 57319413) has the molecular formula C17H21NO5S2 and a molecular weight of 383.49 g/mol. Its IUPAC name is 4-[5-[2-(benzylsulfonylamino)ethyl]thiophen-2-yl]-4-hydroxybutanoic acid.

Molecular Properties

Compound Name4-[5-[2-(benzylsulfonylamino)ethyl]thiophen-2-yl]-4-hydroxybutanoic acid
PubChem CID57319413
Molecular FormulaC17H21NO5S2
Molecular Weight383.49 g/mol
Exact Mass383.09
IUPAC Name4-[5-[2-(benzylsulfonylamino)ethyl]thiophen-2-yl]-4-hydroxybutanoic acid
SMILESO=C(O)CCC(O)c1ccc(CCNS(=O)(=O)Cc2ccccc2)s1
InChIInChI=1S/C17H21NO5S2/c19-15(7-9-17(20)21)16-8-6-14(24-16)10-11-18-25(22,23)12-13-4-2-1-3-5-13/h1-6,8,15,18-19H,7,9-12H2,(H,20,21)
InChIKeyHDUSLDCBSXBKHR-UHFFFAOYSA-N
XLogP2.31
TPSA103.70 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.49
LogP ≤ 52.31
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

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1-[4-(aminomethyl)phenyl]-N-(2-phenylethyl)methanesulfonamide
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1-(4-aminophenyl)-N-[2-(5-bromothiophen-2-yl)ethyl]methanesulfonamide
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N-(5-hydroxy-3-phenylpentyl)-1-phenylmethanesulfonamide
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2-(benzylsulfonylamino)-N-(2-phenylethyl)acetamide
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N-[(5-chlorothiophen-2-yl)methyl]-1-phenylmethanesulfonamide
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N-[(2S)-2-hydroxy-2-naphthalen-1-ylethyl]-1-phenylmethanesulfonamide
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CID 60830006

Frequently Asked Questions

What is the IUPAC name of 4-[5-[2-(benzylsulfonylamino)ethyl]thiophen-2-yl]-4-hydroxybutanoic acid?
The IUPAC name of 4-[5-[2-(benzylsulfonylamino)ethyl]thiophen-2-yl]-4-hydroxybutanoic acid (CID 57319413) is 4-[5-[2-(benzylsulfonylamino)ethyl]thiophen-2-yl]-4-hydroxybutanoic acid.
What is the SMILES notation for 4-[5-[2-(benzylsulfonylamino)ethyl]thiophen-2-yl]-4-hydroxybutanoic acid?
The canonical SMILES for 4-[5-[2-(benzylsulfonylamino)ethyl]thiophen-2-yl]-4-hydroxybutanoic acid is O=C(O)CCC(O)c1ccc(CCNS(=O)(=O)Cc2ccccc2)s1.
What is the InChIKey of 4-[5-[2-(benzylsulfonylamino)ethyl]thiophen-2-yl]-4-hydroxybutanoic acid?
The InChIKey is HDUSLDCBSXBKHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21NO5S2/c19-15(7-9-17(20)21)16-8-6-14(24-16)10-11-18-25(22,23)12-13-4-2-1-3-5-13/h1-6,8,15,18-19H,7,9-12H2,(H,20,21).
What are the key properties of 4-[5-[2-(benzylsulfonylamino)ethyl]thiophen-2-yl]-4-hydroxybutanoic acid?
4-[5-[2-(benzylsulfonylamino)ethyl]thiophen-2-yl]-4-hydroxybutanoic acid has a molecular weight of 383.49 g/mol, XLogP of 2.31, 10 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-[2-(benzylsulfonylamino)ethyl]thiophen-2-yl]-4-hydroxybutanoic acid is sourced from PubChem (CID 57319413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).