2-[[2-(benzenesulfonamido)acetyl]-methylamino]propanoic acid

C12H16N2O5S — CID 62627987

IUPAC2-[[2-(benzenesulfonamido)acetyl]-methylamino]propanoic acid
SMILESCC(C(=O)O)N(C)C(=O)CNS(=O)(=O)c1ccccc1
InChIInChI=1S/C12H16N2O5S/c1-9(12(16)17)14(2)11(15)8-13-20(18,19)10-6-4-3-5-7-10/h3-7,9,13H,8H2,1-2H3,(H,16,17)
InChIKeySGXOBEPONMGUKU-UHFFFAOYSA-N
MW300.34 g/mol
LogP-0.10
Rot. Bonds6

About 2-[[2-(benzenesulfonamido)acetyl]-methylamino]propanoic acid

2-[[2-(benzenesulfonamido)acetyl]-methylamino]propanoic acid (PubChem CID 62627987) has the molecular formula C12H16N2O5S and a molecular weight of 300.34 g/mol. Its IUPAC name is 2-[[2-(benzenesulfonamido)acetyl]-methylamino]propanoic acid.

Molecular Properties

Compound Name2-[[2-(benzenesulfonamido)acetyl]-methylamino]propanoic acid
PubChem CID62627987
Molecular FormulaC12H16N2O5S
Molecular Weight300.34 g/mol
Exact Mass300.08
IUPAC Name2-[[2-(benzenesulfonamido)acetyl]-methylamino]propanoic acid
SMILESCC(C(=O)O)N(C)C(=O)CNS(=O)(=O)c1ccccc1
InChIInChI=1S/C12H16N2O5S/c1-9(12(16)17)14(2)11(15)8-13-20(18,19)10-6-4-3-5-7-10/h3-7,9,13H,8H2,1-2H3,(H,16,17)
InChIKeySGXOBEPONMGUKU-UHFFFAOYSA-N
XLogP-0.10
TPSA103.78 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.34
LogP ≤ 5-0.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-[2-(benzenesulfonamido)ethyl-methylamino]propanoic acid;hydrochloride
CID 119913396
2-[3-(benzenesulfonyl)propanoyl-methylamino]propanoic acid
CID 62627813
N-benzyl-N-methyl-2-[(4-propan-2-ylphenyl)sulfonylamino]acetamide
CID 112992432
2-(benzenesulfonamido)-N-[(Z)-2-methylpentan-3-ylideneamino]acetamide
CID 9236234
N-[2-(methylamino)propyl]benzenesulfonamide
CID 103512552
2-[methyl(3-phenylpropanoyl)amino]propanoic acid
CID 62626349
2-[methyl-[3-(thiophen-2-ylsulfonylamino)propanoyl]amino]propanoic acid
CID 62626367
(2R)-2-amino-N-[2-(benzenesulfonamido)ethyl]propanamide
CID 119279110
N-[2-[2-(2-bromopropanoyl)hydrazinyl]-2-oxoethyl]benzenesulfonamide
CID 5053878
2-[[5-(benzylsulfamoyl)-2-methylbenzoyl]-methylamino]propanoic acid
CID 119209339
3-[[2-(benzenesulfonamido)acetyl]amino]-2-hydroxypropanoic acid
CID 66166438
N-[3-[3-(benzenesulfonamido)propyl-methylamino]propyl]benzenesulfonamide
CID 58729767

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(benzenesulfonamido)acetyl]-methylamino]propanoic acid?
The IUPAC name of 2-[[2-(benzenesulfonamido)acetyl]-methylamino]propanoic acid (CID 62627987) is 2-[[2-(benzenesulfonamido)acetyl]-methylamino]propanoic acid.
What is the SMILES notation for 2-[[2-(benzenesulfonamido)acetyl]-methylamino]propanoic acid?
The canonical SMILES for 2-[[2-(benzenesulfonamido)acetyl]-methylamino]propanoic acid is CC(C(=O)O)N(C)C(=O)CNS(=O)(=O)c1ccccc1.
What is the InChIKey of 2-[[2-(benzenesulfonamido)acetyl]-methylamino]propanoic acid?
The InChIKey is SGXOBEPONMGUKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N2O5S/c1-9(12(16)17)14(2)11(15)8-13-20(18,19)10-6-4-3-5-7-10/h3-7,9,13H,8H2,1-2H3,(H,16,17).
What are the key properties of 2-[[2-(benzenesulfonamido)acetyl]-methylamino]propanoic acid?
2-[[2-(benzenesulfonamido)acetyl]-methylamino]propanoic acid has a molecular weight of 300.34 g/mol, XLogP of -0.10, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(benzenesulfonamido)acetyl]-methylamino]propanoic acid is sourced from PubChem (CID 62627987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).