4-[[2-[4-(thiophen-2-ylsulfonylamino)phenyl]acetyl]amino]butanoic acid

C16H18N2O5S2 — CID 119170907

IUPAC4-[[2-[4-(thiophen-2-ylsulfonylamino)phenyl]acetyl]amino]butanoic acid
SMILESO=C(O)CCCNC(=O)Cc1ccc(NS(=O)(=O)c2cccs2)cc1
InChIInChI=1S/C16H18N2O5S2/c19-14(17-9-1-3-15(20)21)11-12-5-7-13(8-6-12)18-25(22,23)16-4-2-10-24-16/h2,4-8,10,18H,1,3,9,11H2,(H,17,19)(H,20,21)
InChIKeyVMQGTTVWOMDDFR-UHFFFAOYSA-N
MW382.46 g/mol
LogP2.07
Rot. Bonds9

About 4-[[2-[4-(thiophen-2-ylsulfonylamino)phenyl]acetyl]amino]butanoic acid

4-[[2-[4-(thiophen-2-ylsulfonylamino)phenyl]acetyl]amino]butanoic acid (PubChem CID 119170907) has the molecular formula C16H18N2O5S2 and a molecular weight of 382.46 g/mol. Its IUPAC name is 4-[[2-[4-(thiophen-2-ylsulfonylamino)phenyl]acetyl]amino]butanoic acid.

Molecular Properties

Compound Name4-[[2-[4-(thiophen-2-ylsulfonylamino)phenyl]acetyl]amino]butanoic acid
PubChem CID119170907
Molecular FormulaC16H18N2O5S2
Molecular Weight382.46 g/mol
Exact Mass382.07
IUPAC Name4-[[2-[4-(thiophen-2-ylsulfonylamino)phenyl]acetyl]amino]butanoic acid
SMILESO=C(O)CCCNC(=O)Cc1ccc(NS(=O)(=O)c2cccs2)cc1
InChIInChI=1S/C16H18N2O5S2/c19-14(17-9-1-3-15(20)21)11-12-5-7-13(8-6-12)18-25(22,23)16-4-2-10-24-16/h2,4-8,10,18H,1,3,9,11H2,(H,17,19)(H,20,21)
InChIKeyVMQGTTVWOMDDFR-UHFFFAOYSA-N
XLogP2.07
TPSA112.57 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.46
LogP ≤ 52.07
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-pentyl-2-[4-(thiophen-2-ylsulfonylamino)phenyl]acetamide
CID 39266553
N-(3-aminopropyl)-2-[4-(thiophen-2-ylsulfonylamino)phenyl]acetamide;hydrochloride
CID 119408784
N-(3-propan-2-yloxypropyl)-2-[4-(thiophen-2-ylsulfonylamino)phenyl]acetamide
CID 39397239
N-[3-(3,5-dimethylpiperidin-1-yl)propyl]-2-[4-(thiophen-2-ylsulfonylamino)phenyl]acetamide
CID 55735081
N-[2-(cyclohexen-1-yl)ethyl]-2-[4-(thiophen-2-ylsulfonylamino)phenyl]acetamide
CID 39625765
3-[[2-[4-(thiophen-2-ylsulfonylamino)phenyl]acetyl]amino]butanoic acid
CID 119221285
N-[2-(3-bromo-4-fluorophenyl)ethyl]-2-[4-(thiophen-2-ylsulfonylamino)phenyl]acetamide
CID 55955386
N-[(4-cyanophenyl)methyl]-2-[4-(thiophen-2-ylsulfonylamino)phenyl]acetamide
CID 46591163
N-(4-chlorophenyl)-2-[4-(thiophen-2-ylsulfonylamino)phenyl]acetamide
CID 39154419
N-[2-(diethylamino)propyl]-2-[4-(thiophen-2-ylsulfonylamino)phenyl]acetamide
CID 55656034
N-(1-hydroxypropan-2-yl)-2-[4-(thiophen-2-ylsulfonylamino)phenyl]acetamide
CID 78856474
N-[2-[4-(2-methyl-1,3-thiazol-4-yl)phenyl]ethyl]-2-[4-(thiophen-2-ylsulfonylamino)phenyl]acetamide
CID 55569595

Frequently Asked Questions

What is the IUPAC name of 4-[[2-[4-(thiophen-2-ylsulfonylamino)phenyl]acetyl]amino]butanoic acid?
The IUPAC name of 4-[[2-[4-(thiophen-2-ylsulfonylamino)phenyl]acetyl]amino]butanoic acid (CID 119170907) is 4-[[2-[4-(thiophen-2-ylsulfonylamino)phenyl]acetyl]amino]butanoic acid.
What is the SMILES notation for 4-[[2-[4-(thiophen-2-ylsulfonylamino)phenyl]acetyl]amino]butanoic acid?
The canonical SMILES for 4-[[2-[4-(thiophen-2-ylsulfonylamino)phenyl]acetyl]amino]butanoic acid is O=C(O)CCCNC(=O)Cc1ccc(NS(=O)(=O)c2cccs2)cc1.
What is the InChIKey of 4-[[2-[4-(thiophen-2-ylsulfonylamino)phenyl]acetyl]amino]butanoic acid?
The InChIKey is VMQGTTVWOMDDFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N2O5S2/c19-14(17-9-1-3-15(20)21)11-12-5-7-13(8-6-12)18-25(22,23)16-4-2-10-24-16/h2,4-8,10,18H,1,3,9,11H2,(H,17,19)(H,20,21).
What are the key properties of 4-[[2-[4-(thiophen-2-ylsulfonylamino)phenyl]acetyl]amino]butanoic acid?
4-[[2-[4-(thiophen-2-ylsulfonylamino)phenyl]acetyl]amino]butanoic acid has a molecular weight of 382.46 g/mol, XLogP of 2.07, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-[4-(thiophen-2-ylsulfonylamino)phenyl]acetyl]amino]butanoic acid is sourced from PubChem (CID 119170907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).