2-(3-amino-6-imino-4-sulfamoyl-5-sulfoxanthen-9-yl)benzoic acid;(2,5-dioxopyrrolidin-1-yl) acetate

C26H22N4O12S2 — CID 159847875

IUPAC2-(3-amino-6-imino-4-sulfamoyl-5-sulfoxanthen-9-yl)benzoic acid;(2,5-dioxopyrrolidin-1-yl) acetate
SMILESCC(=O)ON1C(=O)CCC1=O.[H]/N=c1\ccc2c(-c3ccccc3C(=O)O)c3ccc(N)c(S(N)(=O)=O)c3oc-2c1S(=O)(=O)O
InChIInChI=1S/C20H15N3O8S2.C6H7NO4/c21-13-7-5-11-15(9-3-1-2-4-10(9)20(24)25)12-6-8-14(22)19(33(28,29)30)17(12)31-16(11)18(13)32(23,26)27;1-4(8)11-7-5(9)2-3-6(7)10/h1-8,22H,21H2,(H,24,25)(H2,23,26,27)(H,28,29,30);2-3H2,1H3/b22-14+;
InChIKeyNPNVCZHOOXVZLX-CWUUNJJBSA-N
MW646.61 g/mol
LogP1.47
Rot. Bonds5

About 2-(3-amino-6-imino-4-sulfamoyl-5-sulfoxanthen-9-yl)benzoic acid;(2,5-dioxopyrrolidin-1-yl) acetate

2-(3-amino-6-imino-4-sulfamoyl-5-sulfoxanthen-9-yl)benzoic acid;(2,5-dioxopyrrolidin-1-yl) acetate (PubChem CID 159847875) has the molecular formula C26H22N4O12S2 and a molecular weight of 646.61 g/mol. Its IUPAC name is 2-(3-amino-6-imino-4-sulfamoyl-5-sulfoxanthen-9-yl)benzoic acid;(2,5-dioxopyrrolidin-1-yl) acetate.

Molecular Properties

Compound Name2-(3-amino-6-imino-4-sulfamoyl-5-sulfoxanthen-9-yl)benzoic acid;(2,5-dioxopyrrolidin-1-yl) acetate
PubChem CID159847875
Molecular FormulaC26H22N4O12S2
Molecular Weight646.61 g/mol
Exact Mass646.07
IUPAC Name2-(3-amino-6-imino-4-sulfamoyl-5-sulfoxanthen-9-yl)benzoic acid;(2,5-dioxopyrrolidin-1-yl) acetate
SMILESCC(=O)ON1C(=O)CCC1=O.[H]/N=c1\ccc2c(-c3ccccc3C(=O)O)c3ccc(N)c(S(N)(=O)=O)c3oc-2c1S(=O)(=O)O
InChIInChI=1S/C20H15N3O8S2.C6H7NO4/c21-13-7-5-11-15(9-3-1-2-4-10(9)20(24)25)12-6-8-14(22)19(33(28,29)30)17(12)31-16(11)18(13)32(23,26)27;1-4(8)11-7-5(9)2-3-6(7)10/h1-8,22H,21H2,(H,24,25)(H2,23,26,27)(H,28,29,30);2-3H2,1H3/b22-14+;
InChIKeyNPNVCZHOOXVZLX-CWUUNJJBSA-N
XLogP1.47
TPSA278.52 Ų
H-Bond Donors5
H-Bond Acceptors12
Rotatable Bonds5
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500646.61
LogP ≤ 51.47
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

6-amino-9-(2-carboxyphenyl)-3-imino-5-sulfamoylxanthene-4-sulfonate;(2,5-dioxopyrrolidin-1-yl) acetate
CID 159847874
2-(3-amino-6-imino-4,5-disulfoxanthen-9-yl)-5-[2-(2,5-dioxopyrrolidin-1-yl)oxy-2-oxoethyl]-4-sulfanylbenzoic acid
CID 146622205
2-[3-amino-6-imino-4-[2-[2-[2-[2-[2-[2-[2-[2-(3-oxobutoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylsulfamoyl]-5-sulfoxanthen-9-yl]benzoic acid
CID 59435252
2-(3-amino-6-imino-4,5-disulfoxanthen-9-yl)-4-methoxycarbonylbenzoic acid
CID 23543053
2-(3-amino-6-imino-4,5-disulfonatoxanthen-9-yl)benzoate;propan-2-one
CID 158118313
trilithium;3-(3-amino-6-imino-5-sulfo-4-sulfonatoxanthen-9-yl)-4-carboxybenzoate
CID 136679705
2-(3-amino-6-imino-4,5-disulfoxanthen-9-yl)-5-(prop-2-ynylcarbamoyl)benzoic acid
CID 58992392
2-(3-amino-6-imino-4,5-disulfoxanthen-9-yl)-6-[4-(2,6-dichloro-4-sulfophenoxy)carbonylpiperidine-1-carbonyl]benzoic acid
CID 25230042
6-amino-9-[2-carboxy-4-[[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]carbamoyl]phenyl]-3-imino-5-(3-sulfonatopropylsulfamoyl)xanthene-4-sulfonate
CID 59347941
3-amino-6-imino-9-(2-methoxycarbonyl-5-propan-2-ylphenyl)xanthene-4,5-disulfonic acid;ethane
CID 153394194
3-amino-6-imino-9-[2-methylperoxycarbonyl-4-(2-methylpropanoyl)phenyl]xanthene-4,5-disulfonic acid
CID 178093750
2-[3-amino-4-[[6-[2-(2,5-dioxopyrrol-1-yl)ethylamino]-6-oxohexyl]-(3-sulfopropyl)sulfamoyl]-6-imino-5-sulfoxanthen-9-yl]benzoic acid
CID 59435230

Frequently Asked Questions

What is the IUPAC name of 2-(3-amino-6-imino-4-sulfamoyl-5-sulfoxanthen-9-yl)benzoic acid;(2,5-dioxopyrrolidin-1-yl) acetate?
The IUPAC name of 2-(3-amino-6-imino-4-sulfamoyl-5-sulfoxanthen-9-yl)benzoic acid;(2,5-dioxopyrrolidin-1-yl) acetate (CID 159847875) is 2-(3-amino-6-imino-4-sulfamoyl-5-sulfoxanthen-9-yl)benzoic acid;(2,5-dioxopyrrolidin-1-yl) acetate.
What is the SMILES notation for 2-(3-amino-6-imino-4-sulfamoyl-5-sulfoxanthen-9-yl)benzoic acid;(2,5-dioxopyrrolidin-1-yl) acetate?
The canonical SMILES for 2-(3-amino-6-imino-4-sulfamoyl-5-sulfoxanthen-9-yl)benzoic acid;(2,5-dioxopyrrolidin-1-yl) acetate is CC(=O)ON1C(=O)CCC1=O.[H]/N=c1\ccc2c(-c3ccccc3C(=O)O)c3ccc(N)c(S(N)(=O)=O)c3oc-2c1S(=O)(=O)O.
What is the InChIKey of 2-(3-amino-6-imino-4-sulfamoyl-5-sulfoxanthen-9-yl)benzoic acid;(2,5-dioxopyrrolidin-1-yl) acetate?
The InChIKey is NPNVCZHOOXVZLX-CWUUNJJBSA-N. The full InChI is InChI=1S/C20H15N3O8S2.C6H7NO4/c21-13-7-5-11-15(9-3-1-2-4-10(9)20(24)25)12-6-8-14(22)19(33(28,29)30)17(12)31-16(11)18(13)32(23,26)27;1-4(8)11-7-5(9)2-3-6(7)10/h1-8,22H,21H2,(H,24,25)(H2,23,26,27)(H,28,29,30);2-3H2,1H3/b22-14+;.
What are the key properties of 2-(3-amino-6-imino-4-sulfamoyl-5-sulfoxanthen-9-yl)benzoic acid;(2,5-dioxopyrrolidin-1-yl) acetate?
2-(3-amino-6-imino-4-sulfamoyl-5-sulfoxanthen-9-yl)benzoic acid;(2,5-dioxopyrrolidin-1-yl) acetate has a molecular weight of 646.61 g/mol, XLogP of 1.47, 5 rotatable bonds, 5 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-amino-6-imino-4-sulfamoyl-5-sulfoxanthen-9-yl)benzoic acid;(2,5-dioxopyrrolidin-1-yl) acetate is sourced from PubChem (CID 159847875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).