3-[3-(4-fluorophenyl)phenyl]sulfonyl-N-hydroxy-1,2,4,5-tetrahydro-3-benzazepine-7-carboxamide

C23H21FN2O4S — CID 87220054

IUPAC3-[3-(4-fluorophenyl)phenyl]sulfonyl-N-hydroxy-1,2,4,5-tetrahydro-3-benzazepine-7-carboxamide
SMILESO=C(NO)c1ccc2c(c1)CCN(S(=O)(=O)c1cccc(-c3ccc(F)cc3)c1)CC2
InChIInChI=1S/C23H21FN2O4S/c24-21-8-6-16(7-9-21)18-2-1-3-22(15-18)31(29,30)26-12-10-17-4-5-20(23(27)25-28)14-19(17)11-13-26/h1-9,14-15,28H,10-13H2,(H,25,27)
InChIKeyHDRONPAVWIFDGF-UHFFFAOYSA-N
MW440.50 g/mol
LogP3.40
Rot. Bonds4

About 3-[3-(4-fluorophenyl)phenyl]sulfonyl-N-hydroxy-1,2,4,5-tetrahydro-3-benzazepine-7-carboxamide

3-[3-(4-fluorophenyl)phenyl]sulfonyl-N-hydroxy-1,2,4,5-tetrahydro-3-benzazepine-7-carboxamide (PubChem CID 87220054) has the molecular formula C23H21FN2O4S and a molecular weight of 440.50 g/mol. Its IUPAC name is 3-[3-(4-fluorophenyl)phenyl]sulfonyl-N-hydroxy-1,2,4,5-tetrahydro-3-benzazepine-7-carboxamide.

Molecular Properties

Compound Name3-[3-(4-fluorophenyl)phenyl]sulfonyl-N-hydroxy-1,2,4,5-tetrahydro-3-benzazepine-7-carboxamide
PubChem CID87220054
Molecular FormulaC23H21FN2O4S
Molecular Weight440.50 g/mol
Exact Mass440.12
IUPAC Name3-[3-(4-fluorophenyl)phenyl]sulfonyl-N-hydroxy-1,2,4,5-tetrahydro-3-benzazepine-7-carboxamide
SMILESO=C(NO)c1ccc2c(c1)CCN(S(=O)(=O)c1cccc(-c3ccc(F)cc3)c1)CC2
InChIInChI=1S/C23H21FN2O4S/c24-21-8-6-16(7-9-21)18-2-1-3-22(15-18)31(29,30)26-12-10-17-4-5-20(23(27)25-28)14-19(17)11-13-26/h1-9,14-15,28H,10-13H2,(H,25,27)
InChIKeyHDRONPAVWIFDGF-UHFFFAOYSA-N
XLogP3.40
TPSA86.71 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.50
LogP ≤ 53.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-[3-[3-(4-fluorophenyl)phenyl]sulfonyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl]-2-hydroxyethanone
CID 58147315
1-[8-chloro-2-[3-(4-fluorophenyl)phenyl]sulfonyl-3,4-dihydro-1H-isoquinolin-6-yl]-2-hydroxyethanone
CID 58147270
3-[(7-fluoro-3,4-dihydro-1H-isoquinolin-2-yl)sulfonyl]benzoic acid
CID 71462465
N-(3-piperidin-1-ylsulfonylphenyl)-5,6,7,8-tetrahydronaphthalene-2-carboxamide
CID 166192033
N-[1-(4-fluorophenyl)ethylideneamino]-3-pyrrolidin-1-ylsulfonylbenzamide
CID 3295556
(4-fluorophenyl)-[4-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonyl)piperazin-1-yl]methanone
CID 8698232
4-[3-[(4-fluorobenzoyl)amino]phenyl]-N-hydroxybenzamide
CID 10308934
N-[2-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]ethyl]-4-phenylbenzamide
CID 29196125
N-[(Z)-1-(4-fluorophenyl)propylideneamino]-3-morpholin-4-ylsulfonylbenzamide
CID 9061106
3-[4-(4-chlorophenyl)piperazin-1-yl]sulfonyl-N-hydroxybenzamide
CID 18413944
3-fluoro-N-[2-oxo-2-[4-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonyl)piperazin-1-yl]ethyl]benzamide
CID 24543792
N-[(1S)-1-(4-fluorophenyl)-2-methylpropyl]-3-(4-methylpiperazin-1-yl)sulfonylbenzamide
CID 39968266

Frequently Asked Questions

What is the IUPAC name of 3-[3-(4-fluorophenyl)phenyl]sulfonyl-N-hydroxy-1,2,4,5-tetrahydro-3-benzazepine-7-carboxamide?
The IUPAC name of 3-[3-(4-fluorophenyl)phenyl]sulfonyl-N-hydroxy-1,2,4,5-tetrahydro-3-benzazepine-7-carboxamide (CID 87220054) is 3-[3-(4-fluorophenyl)phenyl]sulfonyl-N-hydroxy-1,2,4,5-tetrahydro-3-benzazepine-7-carboxamide.
What is the SMILES notation for 3-[3-(4-fluorophenyl)phenyl]sulfonyl-N-hydroxy-1,2,4,5-tetrahydro-3-benzazepine-7-carboxamide?
The canonical SMILES for 3-[3-(4-fluorophenyl)phenyl]sulfonyl-N-hydroxy-1,2,4,5-tetrahydro-3-benzazepine-7-carboxamide is O=C(NO)c1ccc2c(c1)CCN(S(=O)(=O)c1cccc(-c3ccc(F)cc3)c1)CC2.
What is the InChIKey of 3-[3-(4-fluorophenyl)phenyl]sulfonyl-N-hydroxy-1,2,4,5-tetrahydro-3-benzazepine-7-carboxamide?
The InChIKey is HDRONPAVWIFDGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21FN2O4S/c24-21-8-6-16(7-9-21)18-2-1-3-22(15-18)31(29,30)26-12-10-17-4-5-20(23(27)25-28)14-19(17)11-13-26/h1-9,14-15,28H,10-13H2,(H,25,27).
What are the key properties of 3-[3-(4-fluorophenyl)phenyl]sulfonyl-N-hydroxy-1,2,4,5-tetrahydro-3-benzazepine-7-carboxamide?
3-[3-(4-fluorophenyl)phenyl]sulfonyl-N-hydroxy-1,2,4,5-tetrahydro-3-benzazepine-7-carboxamide has a molecular weight of 440.50 g/mol, XLogP of 3.40, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(4-fluorophenyl)phenyl]sulfonyl-N-hydroxy-1,2,4,5-tetrahydro-3-benzazepine-7-carboxamide is sourced from PubChem (CID 87220054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).