2-[(9,10-dioxoanthracen-2-yl)sulfonylamino]butanoic acid

C18H15NO6S — CID 18592936

IUPAC2-[(9,10-dioxoanthracen-2-yl)sulfonylamino]butanoic acid
SMILESCCC(NS(=O)(=O)c1ccc2c(c1)C(=O)c1ccccc1C2=O)C(=O)O
InChIInChI=1S/C18H15NO6S/c1-2-15(18(22)23)19-26(24,25)10-7-8-13-14(9-10)17(21)12-6-4-3-5-11(12)16(13)20/h3-9,15,19H,2H2,1H3,(H,22,23)
InChIKeyIPETWCDAVZXYBU-UHFFFAOYSA-N
MW373.39 g/mol
LogP1.60
Rot. Bonds5

About 2-[(9,10-dioxoanthracen-2-yl)sulfonylamino]butanoic acid

2-[(9,10-dioxoanthracen-2-yl)sulfonylamino]butanoic acid (PubChem CID 18592936) has the molecular formula C18H15NO6S and a molecular weight of 373.39 g/mol. Its IUPAC name is 2-[(9,10-dioxoanthracen-2-yl)sulfonylamino]butanoic acid.

Molecular Properties

Compound Name2-[(9,10-dioxoanthracen-2-yl)sulfonylamino]butanoic acid
PubChem CID18592936
Molecular FormulaC18H15NO6S
Molecular Weight373.39 g/mol
Exact Mass373.06
IUPAC Name2-[(9,10-dioxoanthracen-2-yl)sulfonylamino]butanoic acid
SMILESCCC(NS(=O)(=O)c1ccc2c(c1)C(=O)c1ccccc1C2=O)C(=O)O
InChIInChI=1S/C18H15NO6S/c1-2-15(18(22)23)19-26(24,25)10-7-8-13-14(9-10)17(21)12-6-4-3-5-11(12)16(13)20/h3-9,15,19H,2H2,1H3,(H,22,23)
InChIKeyIPETWCDAVZXYBU-UHFFFAOYSA-N
XLogP1.60
TPSA117.61 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.39
LogP ≤ 51.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}

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Related Compounds

N-tert-butyl-9,10-dioxoanthracene-2-sulfonamide
CID 2829333
6-(9,10-Dioxo-9,10-dihydroanthracene-1-sulfonamido)hexanoic acid
CID 7179208
2-(4''-Formyl-biphenyl-4-sulfonylamino)-3-methyl-butyric acid
CID 10618584
N-(2-hydroxyethyl)-9,10-dioxo-9,10-dihydroanthracene-2-sulfonamide
CID 7122772
2-{[(7-{[(1-carboxyethyl)amino]sulfonyl}-9-oxo-9H-fluoren-2-yl)sulfonyl]amino}propanoic acid
CID 3427057
2-[(9,10-Dioxoanthracen-2-yl)sulfonylamino]acetic acid
CID 7122777
N-(1-methylcyclopropyl)-9,10-dioxoanthracene-2-sulfonamide
CID 145993230
N-methyl-9,10-dioxoanthracene-2-sulfonamide
CID 7113016
N-ethyl-9,10-dioxo-9,10-dihydroanthracene-2-sulfonamide
CID 16832109
N-cyclobutyl-9,10-dioxoanthracene-2-sulfonamide
CID 3870576
N-(2-methoxyethyl)-9,10-dioxo-9,10-dihydroanthracene-2-sulfonamide
CID 7164286
N-(cyclopropylmethyl)-9,10-dioxoanthracene-2-sulfonamide
CID 145980728

Frequently Asked Questions

What is the IUPAC name of 2-[(9,10-dioxoanthracen-2-yl)sulfonylamino]butanoic acid?
The IUPAC name of 2-[(9,10-dioxoanthracen-2-yl)sulfonylamino]butanoic acid (CID 18592936) is 2-[(9,10-dioxoanthracen-2-yl)sulfonylamino]butanoic acid.
What is the SMILES notation for 2-[(9,10-dioxoanthracen-2-yl)sulfonylamino]butanoic acid?
The canonical SMILES for 2-[(9,10-dioxoanthracen-2-yl)sulfonylamino]butanoic acid is CCC(NS(=O)(=O)c1ccc2c(c1)C(=O)c1ccccc1C2=O)C(=O)O.
What is the InChIKey of 2-[(9,10-dioxoanthracen-2-yl)sulfonylamino]butanoic acid?
The InChIKey is IPETWCDAVZXYBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15NO6S/c1-2-15(18(22)23)19-26(24,25)10-7-8-13-14(9-10)17(21)12-6-4-3-5-11(12)16(13)20/h3-9,15,19H,2H2,1H3,(H,22,23).
What are the key properties of 2-[(9,10-dioxoanthracen-2-yl)sulfonylamino]butanoic acid?
2-[(9,10-dioxoanthracen-2-yl)sulfonylamino]butanoic acid has a molecular weight of 373.39 g/mol, XLogP of 1.60, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(9,10-dioxoanthracen-2-yl)sulfonylamino]butanoic acid is sourced from PubChem (CID 18592936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).