2-[benzoyl(2-sulfoethyl)amino]ethanesulfonic acid

C11H15NO7S2 — CID 57086682

IUPAC2-[benzoyl(2-sulfoethyl)amino]ethanesulfonic acid
SMILESO=C(c1ccccc1)N(CCS(=O)(=O)O)CCS(=O)(=O)O
InChIInChI=1S/C11H15NO7S2/c13-11(10-4-2-1-3-5-10)12(6-8-20(14,15)16)7-9-21(17,18)19/h1-5H,6-9H2,(H,14,15,16)(H,17,18,19)
InChIKeyKQBZWFAKMKRQRP-UHFFFAOYSA-N
MW337.38 g/mol
LogP-0.10
Rot. Bonds7

About 2-[benzoyl(2-sulfoethyl)amino]ethanesulfonic acid

2-[benzoyl(2-sulfoethyl)amino]ethanesulfonic acid (PubChem CID 57086682) has the molecular formula C11H15NO7S2 and a molecular weight of 337.38 g/mol. Its IUPAC name is 2-[benzoyl(2-sulfoethyl)amino]ethanesulfonic acid.

Molecular Properties

Compound Name2-[benzoyl(2-sulfoethyl)amino]ethanesulfonic acid
PubChem CID57086682
Molecular FormulaC11H15NO7S2
Molecular Weight337.38 g/mol
Exact Mass337.03
IUPAC Name2-[benzoyl(2-sulfoethyl)amino]ethanesulfonic acid
SMILESO=C(c1ccccc1)N(CCS(=O)(=O)O)CCS(=O)(=O)O
InChIInChI=1S/C11H15NO7S2/c13-11(10-4-2-1-3-5-10)12(6-8-20(14,15)16)7-9-21(17,18)19/h1-5H,6-9H2,(H,14,15,16)(H,17,18,19)
InChIKeyKQBZWFAKMKRQRP-UHFFFAOYSA-N
XLogP-0.10
TPSA129.05 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.38
LogP ≤ 5-0.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

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CID 308739
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CID 210038
Benzamide, N,N-diethyl-p-(methylsulfonyl)-
CID 210043
2-(1,3-dioxo-1,3-dihydro-2H-isoindol-2-yl)ethanesulfonate potassium
CID 22960477
(4-Ethylsulfonylpiperazin-1-yl)-phenylmethanone
CID 770518
2-Oxo-1-phenyl-2-(1-piperidyl)ethanesulfonic acid
CID 127027514
N-(1,1-dioxido-2,3-dihydrothiophen-3-yl)benzamide
CID 3150942
4-[(benzylsulfonyl)methyl]-N,N-diethylbenzamide
CID 2976684
N-Allyl-N-(1,1-dioxo-tetrahydro-1lambda*6*-thiophen-3-yl)-benzamide
CID 6492162
N-(2-(azepan-1-ylsulfonyl)ethyl)benzamide
CID 7423206
N-(2-pyrrolidin-1-ylsulfonylethyl)benzamide
CID 7423207

Frequently Asked Questions

What is the IUPAC name of 2-[benzoyl(2-sulfoethyl)amino]ethanesulfonic acid?
The IUPAC name of 2-[benzoyl(2-sulfoethyl)amino]ethanesulfonic acid (CID 57086682) is 2-[benzoyl(2-sulfoethyl)amino]ethanesulfonic acid.
What is the SMILES notation for 2-[benzoyl(2-sulfoethyl)amino]ethanesulfonic acid?
The canonical SMILES for 2-[benzoyl(2-sulfoethyl)amino]ethanesulfonic acid is O=C(c1ccccc1)N(CCS(=O)(=O)O)CCS(=O)(=O)O.
What is the InChIKey of 2-[benzoyl(2-sulfoethyl)amino]ethanesulfonic acid?
The InChIKey is KQBZWFAKMKRQRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15NO7S2/c13-11(10-4-2-1-3-5-10)12(6-8-20(14,15)16)7-9-21(17,18)19/h1-5H,6-9H2,(H,14,15,16)(H,17,18,19).
What are the key properties of 2-[benzoyl(2-sulfoethyl)amino]ethanesulfonic acid?
2-[benzoyl(2-sulfoethyl)amino]ethanesulfonic acid has a molecular weight of 337.38 g/mol, XLogP of -0.10, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[benzoyl(2-sulfoethyl)amino]ethanesulfonic acid is sourced from PubChem (CID 57086682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).