2-[[4-(3-acetamidoprop-1-enyl)phenyl]sulfonylamino]acetic acid

C13H16N2O5S — CID 169466428

IUPAC2-[[4-(3-acetamidoprop-1-enyl)phenyl]sulfonylamino]acetic acid
SMILESCC(=O)NCC=Cc1ccc(S(=O)(=O)NCC(=O)O)cc1
InChIInChI=1S/C13H16N2O5S/c1-10(16)14-8-2-3-11-4-6-12(7-5-11)21(19,20)15-9-13(17)18/h2-7,15H,8-9H2,1H3,(H,14,16)(H,17,18)
InChIKeySWRXUGLIERMKLH-UHFFFAOYSA-N
MW312.35 g/mol
LogP0.20
Rot. Bonds7

About 2-[[4-(3-acetamidoprop-1-enyl)phenyl]sulfonylamino]acetic acid

2-[[4-(3-acetamidoprop-1-enyl)phenyl]sulfonylamino]acetic acid (PubChem CID 169466428) has the molecular formula C13H16N2O5S and a molecular weight of 312.35 g/mol. Its IUPAC name is 2-[[4-(3-acetamidoprop-1-enyl)phenyl]sulfonylamino]acetic acid.

Molecular Properties

Compound Name2-[[4-(3-acetamidoprop-1-enyl)phenyl]sulfonylamino]acetic acid
PubChem CID169466428
Molecular FormulaC13H16N2O5S
Molecular Weight312.35 g/mol
Exact Mass312.08
IUPAC Name2-[[4-(3-acetamidoprop-1-enyl)phenyl]sulfonylamino]acetic acid
SMILESCC(=O)NCC=Cc1ccc(S(=O)(=O)NCC(=O)O)cc1
InChIInChI=1S/C13H16N2O5S/c1-10(16)14-8-2-3-11-4-6-12(7-5-11)21(19,20)15-9-13(17)18/h2-7,15H,8-9H2,1H3,(H,14,16)(H,17,18)
InChIKeySWRXUGLIERMKLH-UHFFFAOYSA-N
XLogP0.20
TPSA112.57 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.35
LogP ≤ 50.20
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

2-[[4-(3-hydroxyprop-1-enyl)phenyl]sulfonylamino]acetic acid
CID 169454184
2-[[4-(4-azidobut-1-enyl)phenyl]sulfonylamino]acetic acid
CID 170486237
N-[(E)-3-(4-methoxyphenyl)prop-2-enyl]acetamide
CID 129353993
N-[3-[4-(N-phenylanilino)phenyl]prop-2-enyl]acetamide
CID 169466603
2-[(4-ethylphenyl)sulfonylamino]acetic acid
CID 757399
N-[3-(4-ethynylphenyl)prop-2-enyl]acetamide
CID 169464977
methyl 4-(3-acetamidoprop-1-enyl)benzoate
CID 169465710
N-[3-(3-methylsulfonylphenyl)prop-2-enyl]acetamide
CID 169465681
N-[3-[4-(2-hydroxyethoxy)phenyl]prop-2-enyl]acetamide
CID 169465739
N-[3-(3,4-dimethylphenyl)prop-2-enyl]acetamide
CID 169464973
2-[[4-[4-(carboxymethylsulfamoyl)phenoxy]phenyl]sulfonylamino]acetic acid
CID 169487948
N-[4-(4-sulfamoylphenyl)but-3-enyl]acetamide
CID 170489078

Frequently Asked Questions

What is the IUPAC name of 2-[[4-(3-acetamidoprop-1-enyl)phenyl]sulfonylamino]acetic acid?
The IUPAC name of 2-[[4-(3-acetamidoprop-1-enyl)phenyl]sulfonylamino]acetic acid (CID 169466428) is 2-[[4-(3-acetamidoprop-1-enyl)phenyl]sulfonylamino]acetic acid.
What is the SMILES notation for 2-[[4-(3-acetamidoprop-1-enyl)phenyl]sulfonylamino]acetic acid?
The canonical SMILES for 2-[[4-(3-acetamidoprop-1-enyl)phenyl]sulfonylamino]acetic acid is CC(=O)NCC=Cc1ccc(S(=O)(=O)NCC(=O)O)cc1.
What is the InChIKey of 2-[[4-(3-acetamidoprop-1-enyl)phenyl]sulfonylamino]acetic acid?
The InChIKey is SWRXUGLIERMKLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2O5S/c1-10(16)14-8-2-3-11-4-6-12(7-5-11)21(19,20)15-9-13(17)18/h2-7,15H,8-9H2,1H3,(H,14,16)(H,17,18).
What are the key properties of 2-[[4-(3-acetamidoprop-1-enyl)phenyl]sulfonylamino]acetic acid?
2-[[4-(3-acetamidoprop-1-enyl)phenyl]sulfonylamino]acetic acid has a molecular weight of 312.35 g/mol, XLogP of 0.20, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(3-acetamidoprop-1-enyl)phenyl]sulfonylamino]acetic acid is sourced from PubChem (CID 169466428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).