3-[[(1S)-1-(4-methylphenyl)ethyl]sulfamoyl]propanoic acid

C12H17NO4S — CID 81350145

IUPAC3-[[(1S)-1-(4-methylphenyl)ethyl]sulfamoyl]propanoic acid
SMILESCc1ccc([C@H](C)NS(=O)(=O)CCC(=O)O)cc1
InChIInChI=1S/C12H17NO4S/c1-9-3-5-11(6-4-9)10(2)13-18(16,17)8-7-12(14)15/h3-6,10,13H,7-8H2,1-2H3,(H,14,15)/t10-/m0/s1
InChIKeyQDNIFRYMBFNGAD-JTQLQIEISA-N
MW271.34 g/mol
LogP1.45
Rot. Bonds6

About 3-[[(1S)-1-(4-methylphenyl)ethyl]sulfamoyl]propanoic acid

3-[[(1S)-1-(4-methylphenyl)ethyl]sulfamoyl]propanoic acid (PubChem CID 81350145) has the molecular formula C12H17NO4S and a molecular weight of 271.34 g/mol. Its IUPAC name is 3-[[(1S)-1-(4-methylphenyl)ethyl]sulfamoyl]propanoic acid.

Molecular Properties

Compound Name3-[[(1S)-1-(4-methylphenyl)ethyl]sulfamoyl]propanoic acid
PubChem CID81350145
Molecular FormulaC12H17NO4S
Molecular Weight271.34 g/mol
Exact Mass271.09
IUPAC Name3-[[(1S)-1-(4-methylphenyl)ethyl]sulfamoyl]propanoic acid
SMILESCc1ccc([C@H](C)NS(=O)(=O)CCC(=O)O)cc1
InChIInChI=1S/C12H17NO4S/c1-9-3-5-11(6-4-9)10(2)13-18(16,17)8-7-12(14)15/h3-6,10,13H,7-8H2,1-2H3,(H,14,15)/t10-/m0/s1
InChIKeyQDNIFRYMBFNGAD-JTQLQIEISA-N
XLogP1.45
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.34
LogP ≤ 51.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

N-[(1S)-1-(4-methylphenyl)ethyl]ethanesulfonamide
CID 81355389
1-chloro-N-[1-(4-methylphenyl)ethyl]methanesulfonamide
CID 63665593
4-(ethylamino)-N-[1-(4-methylphenyl)ethyl]butane-1-sulfonamide
CID 106011733
3-[1-(2-methoxyphenyl)ethylsulfamoyl]propanoic acid
CID 43361900
2-[1-(4-chlorophenyl)ethylsulfamoyl]acetic acid
CID 43361907
3-[1-(2,4-dichlorophenyl)ethylsulfamoyl]propanoic acid
CID 43095049
3-[1-(2-propan-2-yloxyphenyl)ethylsulfamoyl]propanoic acid
CID 43716797
N-[(1R)-1-(4-methylphenyl)ethyl]propane-2-sulfonamide
CID 81357180
4-[[(1R)-1-(3-bromophenyl)ethyl]sulfamoyl]butanoic acid
CID 81371590
3-hydroxy-4-[1-(4-methylphenyl)ethylamino]butanoic acid
CID 103246096
methyl 4-[[(1S)-1-(4-fluorophenyl)ethyl]sulfamoyl]butanoate
CID 81350625
methyl 4-[[(1R)-1-(4-methoxyphenyl)ethyl]sulfamoyl]butanoate
CID 81353565

Frequently Asked Questions

What is the IUPAC name of 3-[[(1S)-1-(4-methylphenyl)ethyl]sulfamoyl]propanoic acid?
The IUPAC name of 3-[[(1S)-1-(4-methylphenyl)ethyl]sulfamoyl]propanoic acid (CID 81350145) is 3-[[(1S)-1-(4-methylphenyl)ethyl]sulfamoyl]propanoic acid.
What is the SMILES notation for 3-[[(1S)-1-(4-methylphenyl)ethyl]sulfamoyl]propanoic acid?
The canonical SMILES for 3-[[(1S)-1-(4-methylphenyl)ethyl]sulfamoyl]propanoic acid is Cc1ccc([C@H](C)NS(=O)(=O)CCC(=O)O)cc1.
What is the InChIKey of 3-[[(1S)-1-(4-methylphenyl)ethyl]sulfamoyl]propanoic acid?
The InChIKey is QDNIFRYMBFNGAD-JTQLQIEISA-N. The full InChI is InChI=1S/C12H17NO4S/c1-9-3-5-11(6-4-9)10(2)13-18(16,17)8-7-12(14)15/h3-6,10,13H,7-8H2,1-2H3,(H,14,15)/t10-/m0/s1.
What are the key properties of 3-[[(1S)-1-(4-methylphenyl)ethyl]sulfamoyl]propanoic acid?
3-[[(1S)-1-(4-methylphenyl)ethyl]sulfamoyl]propanoic acid has a molecular weight of 271.34 g/mol, XLogP of 1.45, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(1S)-1-(4-methylphenyl)ethyl]sulfamoyl]propanoic acid is sourced from PubChem (CID 81350145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).