2-[2-[2-(methanesulfonamido)ethylamino]-2-oxoethyl]benzoic acid

C12H16N2O5S — CID 115923776

IUPAC2-[2-[2-(methanesulfonamido)ethylamino]-2-oxoethyl]benzoic acid
SMILESCS(=O)(=O)NCCNC(=O)Cc1ccccc1C(=O)O
InChIInChI=1S/C12H16N2O5S/c1-20(18,19)14-7-6-13-11(15)8-9-4-2-3-5-10(9)12(16)17/h2-5,14H,6-8H2,1H3,(H,13,15)(H,16,17)
InChIKeyLQHNZERXOMHBLA-UHFFFAOYSA-N
MW300.34 g/mol
LogP-0.41
Rot. Bonds7

About 2-[2-[2-(methanesulfonamido)ethylamino]-2-oxoethyl]benzoic acid

2-[2-[2-(methanesulfonamido)ethylamino]-2-oxoethyl]benzoic acid (PubChem CID 115923776) has the molecular formula C12H16N2O5S and a molecular weight of 300.34 g/mol. Its IUPAC name is 2-[2-[2-(methanesulfonamido)ethylamino]-2-oxoethyl]benzoic acid.

Molecular Properties

Compound Name2-[2-[2-(methanesulfonamido)ethylamino]-2-oxoethyl]benzoic acid
PubChem CID115923776
Molecular FormulaC12H16N2O5S
Molecular Weight300.34 g/mol
Exact Mass300.08
IUPAC Name2-[2-[2-(methanesulfonamido)ethylamino]-2-oxoethyl]benzoic acid
SMILESCS(=O)(=O)NCCNC(=O)Cc1ccccc1C(=O)O
InChIInChI=1S/C12H16N2O5S/c1-20(18,19)14-7-6-13-11(15)8-9-4-2-3-5-10(9)12(16)17/h2-5,14H,6-8H2,1H3,(H,13,15)(H,16,17)
InChIKeyLQHNZERXOMHBLA-UHFFFAOYSA-N
XLogP-0.41
TPSA112.57 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.34
LogP ≤ 5-0.41
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[2-(2-acetamidoethylamino)-2-oxoethyl]benzoic acid
CID 112568591
2-[2-[2-(dimethylamino)ethylamino]-2-oxoethyl]benzoic acid
CID 104601328
3-[2-(methanesulfonamido)ethylcarbamoyl]naphthalene-2-carboxylic acid
CID 113083556
2-[2-(octylamino)-2-oxoethyl]benzoic acid
CID 104601721
N-[2-(methanesulfonamido)ethyl]-2-[2-(methylamino)ethyl]benzamide
CID 104547460
2-[2-[2-(cyclopropanecarbonylamino)ethylamino]-2-oxoethyl]benzoic acid
CID 115923610
2-[2-(3-methylsulfanylpropylamino)-2-oxoethyl]benzoic acid
CID 113354272
2-[2-[3-(dimethylamino)propylamino]-2-oxoethyl]benzoic acid
CID 113431488
2-[2-(4-aminobutylamino)-2-oxoethyl]benzoic acid
CID 113431497
2-[2-oxo-2-[[3-oxo-3-(propan-2-ylamino)propyl]amino]ethyl]benzoic acid
CID 115923717
2-[2-[[2-(2-methoxyethylamino)-2-oxoethyl]amino]-2-oxoethyl]benzoic acid
CID 115923787
2-[2-[(2-methoxy-2-oxoethyl)amino]-2-oxoethyl]benzoic acid
CID 113431494

Frequently Asked Questions

What is the IUPAC name of 2-[2-[2-(methanesulfonamido)ethylamino]-2-oxoethyl]benzoic acid?
The IUPAC name of 2-[2-[2-(methanesulfonamido)ethylamino]-2-oxoethyl]benzoic acid (CID 115923776) is 2-[2-[2-(methanesulfonamido)ethylamino]-2-oxoethyl]benzoic acid.
What is the SMILES notation for 2-[2-[2-(methanesulfonamido)ethylamino]-2-oxoethyl]benzoic acid?
The canonical SMILES for 2-[2-[2-(methanesulfonamido)ethylamino]-2-oxoethyl]benzoic acid is CS(=O)(=O)NCCNC(=O)Cc1ccccc1C(=O)O.
What is the InChIKey of 2-[2-[2-(methanesulfonamido)ethylamino]-2-oxoethyl]benzoic acid?
The InChIKey is LQHNZERXOMHBLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N2O5S/c1-20(18,19)14-7-6-13-11(15)8-9-4-2-3-5-10(9)12(16)17/h2-5,14H,6-8H2,1H3,(H,13,15)(H,16,17).
What are the key properties of 2-[2-[2-(methanesulfonamido)ethylamino]-2-oxoethyl]benzoic acid?
2-[2-[2-(methanesulfonamido)ethylamino]-2-oxoethyl]benzoic acid has a molecular weight of 300.34 g/mol, XLogP of -0.41, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[2-(methanesulfonamido)ethylamino]-2-oxoethyl]benzoic acid is sourced from PubChem (CID 115923776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).