5-hydroxy-2-(2-nitrophenyl)sulfonyl-3,5-dihydro-1H-2-benzazepin-4-one

C16H14N2O6S — CID 142108459

IUPAC5-hydroxy-2-(2-nitrophenyl)sulfonyl-3,5-dihydro-1H-2-benzazepin-4-one
SMILESO=C1CN(S(=O)(=O)c2ccccc2[N+](=O)[O-])Cc2ccccc2C1O
InChIInChI=1S/C16H14N2O6S/c19-14-10-17(9-11-5-1-2-6-12(11)16(14)20)25(23,24)15-8-4-3-7-13(15)18(21)22/h1-8,16,20H,9-10H2
InChIKeyPUWSUAFGSLJDCH-UHFFFAOYSA-N
MW362.36 g/mol
LogP1.40
Rot. Bonds3

About 5-hydroxy-2-(2-nitrophenyl)sulfonyl-3,5-dihydro-1H-2-benzazepin-4-one

5-hydroxy-2-(2-nitrophenyl)sulfonyl-3,5-dihydro-1H-2-benzazepin-4-one (PubChem CID 142108459) has the molecular formula C16H14N2O6S and a molecular weight of 362.36 g/mol. Its IUPAC name is 5-hydroxy-2-(2-nitrophenyl)sulfonyl-3,5-dihydro-1H-2-benzazepin-4-one.

Molecular Properties

Compound Name5-hydroxy-2-(2-nitrophenyl)sulfonyl-3,5-dihydro-1H-2-benzazepin-4-one
PubChem CID142108459
Molecular FormulaC16H14N2O6S
Molecular Weight362.36 g/mol
Exact Mass362.06
IUPAC Name5-hydroxy-2-(2-nitrophenyl)sulfonyl-3,5-dihydro-1H-2-benzazepin-4-one
SMILESO=C1CN(S(=O)(=O)c2ccccc2[N+](=O)[O-])Cc2ccccc2C1O
InChIInChI=1S/C16H14N2O6S/c19-14-10-17(9-11-5-1-2-6-12(11)16(14)20)25(23,24)15-8-4-3-7-13(15)18(21)22/h1-8,16,20H,9-10H2
InChIKeyPUWSUAFGSLJDCH-UHFFFAOYSA-N
XLogP1.40
TPSA117.82 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.36
LogP ≤ 51.40
H-Bond Donors ≤ 51
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

3,6,9,12-tetrakis[(2-nitrophenyl)sulfonyl]-3,6,9,12-tetrazatricyclo[12.6.2.015,20]docosa-1(21),14(22),15,17,19-pentaene
CID 101172308
1-(2-nitrophenyl)sulfonyl-2,6-dihydropyridin-3-one
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[4-hydroxy-1-(2-nitrophenyl)sulfonylpyrrolidin-3-yl]carbamic acid
CID 118024625
1-(2-nitrophenyl)sulfonylpiperidine-4-carbaldehyde
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4-methylsulfonyl-1-(2-nitrophenyl)sulfonylpiperidine
CID 90585229
cyclopropyl-[4-(2-nitrophenyl)sulfonylpiperazin-1-yl]methanone
CID 26947408
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1-(4-chlorophenyl)sulfonyl-4-(2-nitrophenyl)sulfonylpiperazine
CID 1342939

Frequently Asked Questions

What is the IUPAC name of 5-hydroxy-2-(2-nitrophenyl)sulfonyl-3,5-dihydro-1H-2-benzazepin-4-one?
The IUPAC name of 5-hydroxy-2-(2-nitrophenyl)sulfonyl-3,5-dihydro-1H-2-benzazepin-4-one (CID 142108459) is 5-hydroxy-2-(2-nitrophenyl)sulfonyl-3,5-dihydro-1H-2-benzazepin-4-one.
What is the SMILES notation for 5-hydroxy-2-(2-nitrophenyl)sulfonyl-3,5-dihydro-1H-2-benzazepin-4-one?
The canonical SMILES for 5-hydroxy-2-(2-nitrophenyl)sulfonyl-3,5-dihydro-1H-2-benzazepin-4-one is O=C1CN(S(=O)(=O)c2ccccc2[N+](=O)[O-])Cc2ccccc2C1O.
What is the InChIKey of 5-hydroxy-2-(2-nitrophenyl)sulfonyl-3,5-dihydro-1H-2-benzazepin-4-one?
The InChIKey is PUWSUAFGSLJDCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14N2O6S/c19-14-10-17(9-11-5-1-2-6-12(11)16(14)20)25(23,24)15-8-4-3-7-13(15)18(21)22/h1-8,16,20H,9-10H2.
What are the key properties of 5-hydroxy-2-(2-nitrophenyl)sulfonyl-3,5-dihydro-1H-2-benzazepin-4-one?
5-hydroxy-2-(2-nitrophenyl)sulfonyl-3,5-dihydro-1H-2-benzazepin-4-one has a molecular weight of 362.36 g/mol, XLogP of 1.40, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-hydroxy-2-(2-nitrophenyl)sulfonyl-3,5-dihydro-1H-2-benzazepin-4-one is sourced from PubChem (CID 142108459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).