2-[(4-hydroxy-3-nitrophenyl)sulfonylamino]-N-(1-phenylethyl)benzamide

C21H19N3O6S — CID 43012060

IUPAC2-[(4-hydroxy-3-nitrophenyl)sulfonylamino]-N-(1-phenylethyl)benzamide
SMILESCC(NC(=O)c1ccccc1NS(=O)(=O)c1ccc(O)c([N+](=O)[O-])c1)c1ccccc1
InChIInChI=1S/C21H19N3O6S/c1-14(15-7-3-2-4-8-15)22-21(26)17-9-5-6-10-18(17)23-31(29,30)16-11-12-20(25)19(13-16)24(27)28/h2-14,23,25H,1H3,(H,22,26)
InChIKeyPVRVEQFSNXSIOQ-UHFFFAOYSA-N
MW441.47 g/mol
LogP3.59
Rot. Bonds7

About 2-[(4-hydroxy-3-nitrophenyl)sulfonylamino]-N-(1-phenylethyl)benzamide

2-[(4-hydroxy-3-nitrophenyl)sulfonylamino]-N-(1-phenylethyl)benzamide (PubChem CID 43012060) has the molecular formula C21H19N3O6S and a molecular weight of 441.47 g/mol. Its IUPAC name is 2-[(4-hydroxy-3-nitrophenyl)sulfonylamino]-N-(1-phenylethyl)benzamide.

Molecular Properties

Compound Name2-[(4-hydroxy-3-nitrophenyl)sulfonylamino]-N-(1-phenylethyl)benzamide
PubChem CID43012060
Molecular FormulaC21H19N3O6S
Molecular Weight441.47 g/mol
Exact Mass441.10
IUPAC Name2-[(4-hydroxy-3-nitrophenyl)sulfonylamino]-N-(1-phenylethyl)benzamide
SMILESCC(NC(=O)c1ccccc1NS(=O)(=O)c1ccc(O)c([N+](=O)[O-])c1)c1ccccc1
InChIInChI=1S/C21H19N3O6S/c1-14(15-7-3-2-4-8-15)22-21(26)17-9-5-6-10-18(17)23-31(29,30)16-11-12-20(25)19(13-16)24(27)28/h2-14,23,25H,1H3,(H,22,26)
InChIKeyPVRVEQFSNXSIOQ-UHFFFAOYSA-N
XLogP3.59
TPSA138.64 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.47
LogP ≤ 53.59
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-[(3-nitrophenyl)sulfonylamino]-N-(1-phenylethyl)benzamide
CID 2968335
2-[(4-hydroxy-3-nitrophenyl)sulfonylamino]benzoic acid
CID 3768669
2-(naphthalen-2-ylsulfonylamino)-N-[(1R)-1-phenylethyl]benzamide
CID 2219459
2-[(3,4-difluorophenyl)sulfonylamino]-N-[(1R)-1-phenylethyl]benzamide
CID 8002055
2-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)sulfonylamino]-N-(1-phenylethyl)benzamide
CID 42917034
2-[(2-oxochromen-6-yl)sulfonylamino]-N-[(1S)-1-phenylethyl]benzamide
CID 30713520
4-[(4-hydroxy-3-nitrophenyl)sulfonylamino]-N-(1-naphthalen-2-ylethyl)benzamide
CID 16961056
2-[(4-ethoxyphenyl)sulfonylamino]-N-[(1R)-1-phenylethyl]benzamide
CID 126184661
2-(benzenesulfonamido)-N-[(1S)-1-(4-ethylphenyl)ethyl]benzamide
CID 100620253
3,4-dimethyl-5-[[2-(1-phenylethylcarbamoyl)phenyl]sulfamoyl]benzoic acid
CID 24671753
4-hydroxy-3-nitro-N-(3-propan-2-ylphenyl)benzenesulfonamide
CID 31580529
2-[(4-fluorophenyl)sulfonylamino]-N-(1-pyridin-4-ylethyl)benzamide
CID 24639279

Frequently Asked Questions

What is the IUPAC name of 2-[(4-hydroxy-3-nitrophenyl)sulfonylamino]-N-(1-phenylethyl)benzamide?
The IUPAC name of 2-[(4-hydroxy-3-nitrophenyl)sulfonylamino]-N-(1-phenylethyl)benzamide (CID 43012060) is 2-[(4-hydroxy-3-nitrophenyl)sulfonylamino]-N-(1-phenylethyl)benzamide.
What is the SMILES notation for 2-[(4-hydroxy-3-nitrophenyl)sulfonylamino]-N-(1-phenylethyl)benzamide?
The canonical SMILES for 2-[(4-hydroxy-3-nitrophenyl)sulfonylamino]-N-(1-phenylethyl)benzamide is CC(NC(=O)c1ccccc1NS(=O)(=O)c1ccc(O)c([N+](=O)[O-])c1)c1ccccc1.
What is the InChIKey of 2-[(4-hydroxy-3-nitrophenyl)sulfonylamino]-N-(1-phenylethyl)benzamide?
The InChIKey is PVRVEQFSNXSIOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19N3O6S/c1-14(15-7-3-2-4-8-15)22-21(26)17-9-5-6-10-18(17)23-31(29,30)16-11-12-20(25)19(13-16)24(27)28/h2-14,23,25H,1H3,(H,22,26).
What are the key properties of 2-[(4-hydroxy-3-nitrophenyl)sulfonylamino]-N-(1-phenylethyl)benzamide?
2-[(4-hydroxy-3-nitrophenyl)sulfonylamino]-N-(1-phenylethyl)benzamide has a molecular weight of 441.47 g/mol, XLogP of 3.59, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-hydroxy-3-nitrophenyl)sulfonylamino]-N-(1-phenylethyl)benzamide is sourced from PubChem (CID 43012060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).