2-hydroxy-N-[2-hydroxy-2-(2-methoxyphenyl)ethyl]-5-[(3-nitrophenyl)sulfonylamino]benzamide

C22H21N3O8S — CID 42959841

IUPAC2-hydroxy-N-[2-hydroxy-2-(2-methoxyphenyl)ethyl]-5-[(3-nitrophenyl)sulfonylamino]benzamide
SMILESCOc1ccccc1C(O)CNC(=O)c1cc(NS(=O)(=O)c2cccc([N+](=O)[O-])c2)ccc1O
InChIInChI=1S/C22H21N3O8S/c1-33-21-8-3-2-7-17(21)20(27)13-23-22(28)18-11-14(9-10-19(18)26)24-34(31,32)16-6-4-5-15(12-16)25(29)30/h2-12,20,24,26-27H,13H2,1H3,(H,23,28)
InChIKeyNQRWBQGXOSEPIA-UHFFFAOYSA-N
MW487.49 g/mol
LogP2.57
Rot. Bonds9

About 2-hydroxy-N-[2-hydroxy-2-(2-methoxyphenyl)ethyl]-5-[(3-nitrophenyl)sulfonylamino]benzamide

2-hydroxy-N-[2-hydroxy-2-(2-methoxyphenyl)ethyl]-5-[(3-nitrophenyl)sulfonylamino]benzamide (PubChem CID 42959841) has the molecular formula C22H21N3O8S and a molecular weight of 487.49 g/mol. Its IUPAC name is 2-hydroxy-N-[2-hydroxy-2-(2-methoxyphenyl)ethyl]-5-[(3-nitrophenyl)sulfonylamino]benzamide.

Molecular Properties

Compound Name2-hydroxy-N-[2-hydroxy-2-(2-methoxyphenyl)ethyl]-5-[(3-nitrophenyl)sulfonylamino]benzamide
PubChem CID42959841
Molecular FormulaC22H21N3O8S
Molecular Weight487.49 g/mol
Exact Mass487.10
IUPAC Name2-hydroxy-N-[2-hydroxy-2-(2-methoxyphenyl)ethyl]-5-[(3-nitrophenyl)sulfonylamino]benzamide
SMILESCOc1ccccc1C(O)CNC(=O)c1cc(NS(=O)(=O)c2cccc([N+](=O)[O-])c2)ccc1O
InChIInChI=1S/C22H21N3O8S/c1-33-21-8-3-2-7-17(21)20(27)13-23-22(28)18-11-14(9-10-19(18)26)24-34(31,32)16-6-4-5-15(12-16)25(29)30/h2-12,20,24,26-27H,13H2,1H3,(H,23,28)
InChIKeyNQRWBQGXOSEPIA-UHFFFAOYSA-N
XLogP2.57
TPSA168.10 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.49
LogP ≤ 52.57
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'sulfonamide_B(41)', 'substructure': 'N/A'}, {'alert_name': 'hydroquinone', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

1-[(2R)-2-hydroxy-2-(2-methoxyphenyl)ethyl]-3-(3-nitrophenyl)urea
CID 38283759
N-(4-hydroxy-3-methylphenyl)-3-nitrobenzenesulfonamide
CID 2906277
N-[2-[(2S,6S)-2,6-dimethylmorpholin-4-yl]sulfonylethyl]-2-hydroxy-5-[(3-nitrophenyl)sulfonylamino]benzamide
CID 98366483
N-[2-(2,3-dihydroindol-1-ylsulfonyl)ethyl]-2-hydroxy-5-[(3-nitrophenyl)sulfonylamino]benzamide
CID 42959846
methyl 3,4,5-trimethoxy-2-[(3-nitrophenyl)sulfonylamino]benzoate
CID 2961091
N-(2-methoxyphenyl)-3-nitrobenzenesulfonamide
CID 2834884
N-(3-hydroxy-4-methylphenyl)-3-nitrobenzenesulfonamide
CID 64794397
methyl 2-hydroxy-5-[(4-nitrophenyl)sulfonylamino]benzoate
CID 142680079
4-[(3-nitrophenyl)sulfonylamino]-N-(2-phenylbutyl)benzamide
CID 55438238
3-(benzenesulfonamido)-N-[2-hydroxy-2-(4-hydroxy-3-methoxyphenyl)ethyl]benzamide
CID 18928962
N-(2-hydroxy-2-naphthalen-1-ylethyl)-3-nitrobenzenesulfonamide
CID 90497380
N-[(3-methoxyphenyl)methyl]-2-[(3-nitrophenyl)sulfonylamino]benzamide
CID 26549411

Frequently Asked Questions

What is the IUPAC name of 2-hydroxy-N-[2-hydroxy-2-(2-methoxyphenyl)ethyl]-5-[(3-nitrophenyl)sulfonylamino]benzamide?
The IUPAC name of 2-hydroxy-N-[2-hydroxy-2-(2-methoxyphenyl)ethyl]-5-[(3-nitrophenyl)sulfonylamino]benzamide (CID 42959841) is 2-hydroxy-N-[2-hydroxy-2-(2-methoxyphenyl)ethyl]-5-[(3-nitrophenyl)sulfonylamino]benzamide.
What is the SMILES notation for 2-hydroxy-N-[2-hydroxy-2-(2-methoxyphenyl)ethyl]-5-[(3-nitrophenyl)sulfonylamino]benzamide?
The canonical SMILES for 2-hydroxy-N-[2-hydroxy-2-(2-methoxyphenyl)ethyl]-5-[(3-nitrophenyl)sulfonylamino]benzamide is COc1ccccc1C(O)CNC(=O)c1cc(NS(=O)(=O)c2cccc([N+](=O)[O-])c2)ccc1O.
What is the InChIKey of 2-hydroxy-N-[2-hydroxy-2-(2-methoxyphenyl)ethyl]-5-[(3-nitrophenyl)sulfonylamino]benzamide?
The InChIKey is NQRWBQGXOSEPIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21N3O8S/c1-33-21-8-3-2-7-17(21)20(27)13-23-22(28)18-11-14(9-10-19(18)26)24-34(31,32)16-6-4-5-15(12-16)25(29)30/h2-12,20,24,26-27H,13H2,1H3,(H,23,28).
What are the key properties of 2-hydroxy-N-[2-hydroxy-2-(2-methoxyphenyl)ethyl]-5-[(3-nitrophenyl)sulfonylamino]benzamide?
2-hydroxy-N-[2-hydroxy-2-(2-methoxyphenyl)ethyl]-5-[(3-nitrophenyl)sulfonylamino]benzamide has a molecular weight of 487.49 g/mol, XLogP of 2.57, 9 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxy-N-[2-hydroxy-2-(2-methoxyphenyl)ethyl]-5-[(3-nitrophenyl)sulfonylamino]benzamide is sourced from PubChem (CID 42959841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).