6-[(9,10-dioxoanthracen-1-yl)sulfonylamino]hexanoic acid

C20H19NO6S — CID 7179208

IUPAC6-[(9,10-dioxoanthracen-1-yl)sulfonylamino]hexanoic acid
SMILESO=C(O)CCCCCNS(=O)(=O)c1cccc2c1C(=O)c1ccccc1C2=O
InChIInChI=1S/C20H19NO6S/c22-17(23)11-2-1-5-12-21-28(26,27)16-10-6-9-15-18(16)20(25)14-8-4-3-7-13(14)19(15)24/h3-4,6-10,21H,1-2,5,11-12H2,(H,22,23)
InChIKeyRRQYPBMAIFTAKY-UHFFFAOYSA-N
MW401.44 g/mol
LogP2.39
Rot. Bonds8

About 6-[(9,10-dioxoanthracen-1-yl)sulfonylamino]hexanoic acid

6-[(9,10-dioxoanthracen-1-yl)sulfonylamino]hexanoic acid (PubChem CID 7179208) has the molecular formula C20H19NO6S and a molecular weight of 401.44 g/mol. Its IUPAC name is 6-[(9,10-dioxoanthracen-1-yl)sulfonylamino]hexanoic acid.

Molecular Properties

Compound Name6-[(9,10-dioxoanthracen-1-yl)sulfonylamino]hexanoic acid
PubChem CID7179208
Molecular FormulaC20H19NO6S
Molecular Weight401.44 g/mol
Exact Mass401.09
IUPAC Name6-[(9,10-dioxoanthracen-1-yl)sulfonylamino]hexanoic acid
SMILESO=C(O)CCCCCNS(=O)(=O)c1cccc2c1C(=O)c1ccccc1C2=O
InChIInChI=1S/C20H19NO6S/c22-17(23)11-2-1-5-12-21-28(26,27)16-10-6-9-15-18(16)20(25)14-8-4-3-7-13(14)19(15)24/h3-4,6-10,21H,1-2,5,11-12H2,(H,22,23)
InChIKeyRRQYPBMAIFTAKY-UHFFFAOYSA-N
XLogP2.39
TPSA117.61 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.44
LogP ≤ 52.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-(2-hydroxyethyl)-9,10-dioxo-9,10-dihydroanthracene-2-sulfonamide
CID 7122772
1H-Indene-5-butanoic acid, 2,3-dihydro-2-(((4-methylphenyl)sulfonyl)amino)-gamma-oxo-
CID 3087366
2-[(9,10-Dioxoanthracen-2-yl)sulfonylamino]acetic acid
CID 7122777
N-ethyl-9,10-dioxo-9,10-dihydroanthracene-2-sulfonamide
CID 16832109
6-{[(7-{[(5-Carboxypentyl)amino]sulfonyl}-9-oxo-9H-fluoren-2-YL)sulfonyl]amino}hexanoic acid
CID 2859602
N-cyclobutyl-9,10-dioxoanthracene-2-sulfonamide
CID 3870576
2-(9,10-Dioxo-9,10-dihydroanthracene-2-sulfonamido)butanoic acid
CID 18592936
N-(cyclopropylmethyl)-9,10-dioxoanthracene-2-sulfonamide
CID 145980728
2-[(Cyclohexylamino)sulfonyl]anthracene-9,10-dione
CID 2829332
N-ethyl-9,10-dioxoanthracene-1-sulfonamide
CID 3256725
3-{[(9,10-Dioxo-9,10-dihydro-1-anthracenyl)sulfonyl]amino}-3-phenylpropanoic acid
CID 5000364
N-decyl-9,10-dioxo-9,10-dihydroanthracene-2-sulfonamide
CID 18592937

Frequently Asked Questions

What is the IUPAC name of 6-[(9,10-dioxoanthracen-1-yl)sulfonylamino]hexanoic acid?
The IUPAC name of 6-[(9,10-dioxoanthracen-1-yl)sulfonylamino]hexanoic acid (CID 7179208) is 6-[(9,10-dioxoanthracen-1-yl)sulfonylamino]hexanoic acid.
What is the SMILES notation for 6-[(9,10-dioxoanthracen-1-yl)sulfonylamino]hexanoic acid?
The canonical SMILES for 6-[(9,10-dioxoanthracen-1-yl)sulfonylamino]hexanoic acid is O=C(O)CCCCCNS(=O)(=O)c1cccc2c1C(=O)c1ccccc1C2=O.
What is the InChIKey of 6-[(9,10-dioxoanthracen-1-yl)sulfonylamino]hexanoic acid?
The InChIKey is RRQYPBMAIFTAKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19NO6S/c22-17(23)11-2-1-5-12-21-28(26,27)16-10-6-9-15-18(16)20(25)14-8-4-3-7-13(14)19(15)24/h3-4,6-10,21H,1-2,5,11-12H2,(H,22,23).
What are the key properties of 6-[(9,10-dioxoanthracen-1-yl)sulfonylamino]hexanoic acid?
6-[(9,10-dioxoanthracen-1-yl)sulfonylamino]hexanoic acid has a molecular weight of 401.44 g/mol, XLogP of 2.39, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(9,10-dioxoanthracen-1-yl)sulfonylamino]hexanoic acid is sourced from PubChem (CID 7179208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).