N-[5-[3-[(1,3-dioxo-2-benzofuran-5-carbonyl)amino]-4-hydroxyphenyl]sulfonyl-2-hydroxyphenyl]-1,3-dioxo-2-benzofuran-5-carboxamide

C30H16N2O12S — CID 59812368

IUPACN-[5-[3-[(1,3-dioxo-2-benzofuran-5-carbonyl)amino]-4-hydroxyphenyl]sulfonyl-2-hydroxyphenyl]-1,3-dioxo-2-benzofuran-5-carboxamide
SMILESO=C(Nc1cc(S(=O)(=O)c2ccc(O)c(NC(=O)c3ccc4c(c3)C(=O)OC4=O)c2)ccc1O)c1ccc2c(c1)C(=O)OC2=O
InChIInChI=1S/C30H16N2O12S/c33-23-7-3-15(11-21(23)31-25(35)13-1-5-17-19(9-13)29(39)43-27(17)37)45(41,42)16-4-8-24(34)22(12-16)32-26(36)14-2-6-18-20(10-14)30(40)44-28(18)38/h1-12,33-34H,(H,31,35)(H,32,36)
InChIKeyNQZRCIDIBNDQCG-UHFFFAOYSA-N
MW628.53 g/mol
LogP3.06
Rot. Bonds6

About N-[5-[3-[(1,3-dioxo-2-benzofuran-5-carbonyl)amino]-4-hydroxyphenyl]sulfonyl-2-hydroxyphenyl]-1,3-dioxo-2-benzofuran-5-carboxamide

N-[5-[3-[(1,3-dioxo-2-benzofuran-5-carbonyl)amino]-4-hydroxyphenyl]sulfonyl-2-hydroxyphenyl]-1,3-dioxo-2-benzofuran-5-carboxamide (PubChem CID 59812368) has the molecular formula C30H16N2O12S and a molecular weight of 628.53 g/mol. Its IUPAC name is N-[5-[3-[(1,3-dioxo-2-benzofuran-5-carbonyl)amino]-4-hydroxyphenyl]sulfonyl-2-hydroxyphenyl]-1,3-dioxo-2-benzofuran-5-carboxamide.

Molecular Properties

Compound NameN-[5-[3-[(1,3-dioxo-2-benzofuran-5-carbonyl)amino]-4-hydroxyphenyl]sulfonyl-2-hydroxyphenyl]-1,3-dioxo-2-benzofuran-5-carboxamide
PubChem CID59812368
Molecular FormulaC30H16N2O12S
Molecular Weight628.53 g/mol
Exact Mass628.04
IUPAC NameN-[5-[3-[(1,3-dioxo-2-benzofuran-5-carbonyl)amino]-4-hydroxyphenyl]sulfonyl-2-hydroxyphenyl]-1,3-dioxo-2-benzofuran-5-carboxamide
SMILESO=C(Nc1cc(S(=O)(=O)c2ccc(O)c(NC(=O)c3ccc4c(c3)C(=O)OC4=O)c2)ccc1O)c1ccc2c(c1)C(=O)OC2=O
InChIInChI=1S/C30H16N2O12S/c33-23-7-3-15(11-21(23)31-25(35)13-1-5-17-19(9-13)29(39)43-27(17)37)45(41,42)16-4-8-24(34)22(12-16)32-26(36)14-2-6-18-20(10-14)30(40)44-28(18)38/h1-12,33-34H,(H,31,35)(H,32,36)
InChIKeyNQZRCIDIBNDQCG-UHFFFAOYSA-N
XLogP3.06
TPSA219.54 Ų
H-Bond Donors4
H-Bond Acceptors12
Rotatable Bonds6
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500628.53
LogP ≤ 53.06
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

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Related Compounds

5-(1,3-dioxo-2-benzofuran-5-carbonyl)-2-benzofuran-1,3-dione;5-[(1,3-dioxo-2-benzofuran-5-yl)sulfonyl]-2-benzofuran-1,3-dione
CID 158374539
N-[4-[4-[(1,3-dioxo-2-benzofuran-5-carbonyl)amino]-2,5-difluorophenyl]-2,5-difluorophenyl]-1,3-dioxo-2-benzofuran-5-carboxamide
CID 166171291
N-[2-hydroxy-5-[2-[4-hydroxy-3-[(1-hydroxy-3-oxo-1H-2-benzofuran-5-carbonyl)amino]phenyl]propan-2-yl]phenyl]-1,3-dioxo-2-benzofuran-5-carboxamide
CID 146532707
5-[2-(1,3-dioxo-2-benzofuran-5-yl)-2-oxoacetyl]-2-benzofuran-1,3-dione
CID 118399224
N-[4-[4-[(1,3-dioxo-2-benzofuran-5-carbonyl)amino]-2-(trifluoromethyl)phenyl]-3-(trifluoromethyl)phenyl]-1,3-dioxo-2-benzofuran-5-carboxamide
CID 72713554
ethane;(2E)-2-ethenylpenta-2,4-dienal;N-[2-hydroxy-5-[4-hydroxy-3-(methylamino)phenyl]sulfonylphenyl]benzamide
CID 143388532
3-(dimethylamino)-N-(5-ethylsulfonyl-2-hydroxyphenyl)benzamide
CID 31618429
4-(dimethylamino)-N-(5-ethylsulfonyl-2-hydroxyphenyl)benzamide
CID 31618431
N-[5-(diethylsulfamoyl)-2-hydroxyphenyl]-2,3-dihydro-1-benzofuran-5-carboxamide
CID 46581387
3-[(1,3-dioxo-2-benzofuran-5-carbonyl)amino]-5-[(1-methylidene-3-oxo-2-benzofuran-5-carbonyl)amino]benzoic acid
CID 161125101
N-[3-[(1,3-dioxo-2-benzofuran-5-carbonyl)amino]-4-[(4-methylphenyl)diazenyl]phenyl]-1,3-dioxo-2-benzofuran-5-carboxamide
CID 102320112
N-(5-ethylsulfonyl-2-hydroxyphenyl)-3-(methoxymethyl)benzamide
CID 31618597

Frequently Asked Questions

What is the IUPAC name of N-[5-[3-[(1,3-dioxo-2-benzofuran-5-carbonyl)amino]-4-hydroxyphenyl]sulfonyl-2-hydroxyphenyl]-1,3-dioxo-2-benzofuran-5-carboxamide?
The IUPAC name of N-[5-[3-[(1,3-dioxo-2-benzofuran-5-carbonyl)amino]-4-hydroxyphenyl]sulfonyl-2-hydroxyphenyl]-1,3-dioxo-2-benzofuran-5-carboxamide (CID 59812368) is N-[5-[3-[(1,3-dioxo-2-benzofuran-5-carbonyl)amino]-4-hydroxyphenyl]sulfonyl-2-hydroxyphenyl]-1,3-dioxo-2-benzofuran-5-carboxamide.
What is the SMILES notation for N-[5-[3-[(1,3-dioxo-2-benzofuran-5-carbonyl)amino]-4-hydroxyphenyl]sulfonyl-2-hydroxyphenyl]-1,3-dioxo-2-benzofuran-5-carboxamide?
The canonical SMILES for N-[5-[3-[(1,3-dioxo-2-benzofuran-5-carbonyl)amino]-4-hydroxyphenyl]sulfonyl-2-hydroxyphenyl]-1,3-dioxo-2-benzofuran-5-carboxamide is O=C(Nc1cc(S(=O)(=O)c2ccc(O)c(NC(=O)c3ccc4c(c3)C(=O)OC4=O)c2)ccc1O)c1ccc2c(c1)C(=O)OC2=O.
What is the InChIKey of N-[5-[3-[(1,3-dioxo-2-benzofuran-5-carbonyl)amino]-4-hydroxyphenyl]sulfonyl-2-hydroxyphenyl]-1,3-dioxo-2-benzofuran-5-carboxamide?
The InChIKey is NQZRCIDIBNDQCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H16N2O12S/c33-23-7-3-15(11-21(23)31-25(35)13-1-5-17-19(9-13)29(39)43-27(17)37)45(41,42)16-4-8-24(34)22(12-16)32-26(36)14-2-6-18-20(10-14)30(40)44-28(18)38/h1-12,33-34H,(H,31,35)(H,32,36).
What are the key properties of N-[5-[3-[(1,3-dioxo-2-benzofuran-5-carbonyl)amino]-4-hydroxyphenyl]sulfonyl-2-hydroxyphenyl]-1,3-dioxo-2-benzofuran-5-carboxamide?
N-[5-[3-[(1,3-dioxo-2-benzofuran-5-carbonyl)amino]-4-hydroxyphenyl]sulfonyl-2-hydroxyphenyl]-1,3-dioxo-2-benzofuran-5-carboxamide has a molecular weight of 628.53 g/mol, XLogP of 3.06, 6 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[3-[(1,3-dioxo-2-benzofuran-5-carbonyl)amino]-4-hydroxyphenyl]sulfonyl-2-hydroxyphenyl]-1,3-dioxo-2-benzofuran-5-carboxamide is sourced from PubChem (CID 59812368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).