2-[4-(dimethylsulfamoyl)phenyl]-2-(prop-2-ynylamino)propanoic acid

C14H18N2O4S — CID 62355310

IUPAC2-[4-(dimethylsulfamoyl)phenyl]-2-(prop-2-ynylamino)propanoic acid
SMILESC#CCNC(C)(C(=O)O)c1ccc(S(=O)(=O)N(C)C)cc1
InChIInChI=1S/C14H18N2O4S/c1-5-10-15-14(2,13(17)18)11-6-8-12(9-7-11)21(19,20)16(3)4/h1,6-9,15H,10H2,2-4H3,(H,17,18)
InChIKeyXWALBGCUJARKDD-UHFFFAOYSA-N
MW310.38 g/mol
LogP0.46
Rot. Bonds6

About 2-[4-(dimethylsulfamoyl)phenyl]-2-(prop-2-ynylamino)propanoic acid

2-[4-(dimethylsulfamoyl)phenyl]-2-(prop-2-ynylamino)propanoic acid (PubChem CID 62355310) has the molecular formula C14H18N2O4S and a molecular weight of 310.38 g/mol. Its IUPAC name is 2-[4-(dimethylsulfamoyl)phenyl]-2-(prop-2-ynylamino)propanoic acid.

Molecular Properties

Compound Name2-[4-(dimethylsulfamoyl)phenyl]-2-(prop-2-ynylamino)propanoic acid
PubChem CID62355310
Molecular FormulaC14H18N2O4S
Molecular Weight310.38 g/mol
Exact Mass310.10
IUPAC Name2-[4-(dimethylsulfamoyl)phenyl]-2-(prop-2-ynylamino)propanoic acid
SMILESC#CCNC(C)(C(=O)O)c1ccc(S(=O)(=O)N(C)C)cc1
InChIInChI=1S/C14H18N2O4S/c1-5-10-15-14(2,13(17)18)11-6-8-12(9-7-11)21(19,20)16(3)4/h1,6-9,15H,10H2,2-4H3,(H,17,18)
InChIKeyXWALBGCUJARKDD-UHFFFAOYSA-N
XLogP0.46
TPSA86.71 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.38
LogP ≤ 50.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-(4-ethoxyphenyl)-2-(prop-2-ynylamino)propanoic acid
CID 61340482
2-(3-bromo-4-fluorophenyl)-2-(prop-2-ynylamino)propanoic acid
CID 55211983
3-(dimethylamino)-3-[4-(dimethylsulfamoyl)phenyl]butanoic acid
CID 64529142
N,N-dimethyl-6-(prop-2-ynylamino)pyridine-3-sulfonamide
CID 103340991
4-(dimethylsulfamoyl)-N-(2,4,4-trimethylpentan-2-yl)benzamide
CID 51188883
ethyl 2-[4-(dimethylamino)phenyl]-2-(prop-2-ynylamino)propanoate
CID 62365825
4-(dimethylsulfamoyl)-N-(2-phenylpropan-2-yl)benzamide
CID 113091738
4-(benzamidocarbamoyl)-N,N-dimethylbenzenesulfonamide
CID 3304166
tert-butyl N-[[4-(dimethylsulfamoyl)phenyl]methyl]carbamate
CID 69244104
1-N-(3,3-dimethyl-2-oxobutyl)-4-N,4-N-dimethylbenzene-1,4-disulfonamide
CID 1442032
2-[4-(dimethylamino)phenyl]-2-(propylamino)propanoic acid
CID 54880652
2-[4-(dimethylsulfamoyl)phenyl]-N-(2-phenylethyl)acetamide
CID 110674498

Frequently Asked Questions

What is the IUPAC name of 2-[4-(dimethylsulfamoyl)phenyl]-2-(prop-2-ynylamino)propanoic acid?
The IUPAC name of 2-[4-(dimethylsulfamoyl)phenyl]-2-(prop-2-ynylamino)propanoic acid (CID 62355310) is 2-[4-(dimethylsulfamoyl)phenyl]-2-(prop-2-ynylamino)propanoic acid.
What is the SMILES notation for 2-[4-(dimethylsulfamoyl)phenyl]-2-(prop-2-ynylamino)propanoic acid?
The canonical SMILES for 2-[4-(dimethylsulfamoyl)phenyl]-2-(prop-2-ynylamino)propanoic acid is C#CCNC(C)(C(=O)O)c1ccc(S(=O)(=O)N(C)C)cc1.
What is the InChIKey of 2-[4-(dimethylsulfamoyl)phenyl]-2-(prop-2-ynylamino)propanoic acid?
The InChIKey is XWALBGCUJARKDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N2O4S/c1-5-10-15-14(2,13(17)18)11-6-8-12(9-7-11)21(19,20)16(3)4/h1,6-9,15H,10H2,2-4H3,(H,17,18).
What are the key properties of 2-[4-(dimethylsulfamoyl)phenyl]-2-(prop-2-ynylamino)propanoic acid?
2-[4-(dimethylsulfamoyl)phenyl]-2-(prop-2-ynylamino)propanoic acid has a molecular weight of 310.38 g/mol, XLogP of 0.46, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(dimethylsulfamoyl)phenyl]-2-(prop-2-ynylamino)propanoic acid is sourced from PubChem (CID 62355310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).