N-[(6R)-1-hydroxy-7-oxo-5,6-dihydro-2H-azepin-6-yl]-4-phenoxybenzenesulfonamide

C18H18N2O5S — CID 57391082

IUPACN-[(6R)-1-hydroxy-7-oxo-5,6-dihydro-2H-azepin-6-yl]-4-phenoxybenzenesulfonamide
SMILESO=C1[C@H](NS(=O)(=O)c2ccc(Oc3ccccc3)cc2)CC=CCN1O
InChIInChI=1S/C18H18N2O5S/c21-18-17(8-4-5-13-20(18)22)19-26(23,24)16-11-9-15(10-12-16)25-14-6-2-1-3-7-14/h1-7,9-12,17,19,22H,8,13H2/t17-/m1/s1
InChIKeyQHXQILHKQUVTBK-QGZVFWFLSA-N
MW374.42 g/mol
LogP2.30
Rot. Bonds5

About N-[(6R)-1-hydroxy-7-oxo-5,6-dihydro-2H-azepin-6-yl]-4-phenoxybenzenesulfonamide

N-[(6R)-1-hydroxy-7-oxo-5,6-dihydro-2H-azepin-6-yl]-4-phenoxybenzenesulfonamide (PubChem CID 57391082) has the molecular formula C18H18N2O5S and a molecular weight of 374.42 g/mol. Its IUPAC name is N-[(6R)-1-hydroxy-7-oxo-5,6-dihydro-2H-azepin-6-yl]-4-phenoxybenzenesulfonamide.

Molecular Properties

Compound NameN-[(6R)-1-hydroxy-7-oxo-5,6-dihydro-2H-azepin-6-yl]-4-phenoxybenzenesulfonamide
PubChem CID57391082
Molecular FormulaC18H18N2O5S
Molecular Weight374.42 g/mol
Exact Mass374.09
IUPAC NameN-[(6R)-1-hydroxy-7-oxo-5,6-dihydro-2H-azepin-6-yl]-4-phenoxybenzenesulfonamide
SMILESO=C1[C@H](NS(=O)(=O)c2ccc(Oc3ccccc3)cc2)CC=CCN1O
InChIInChI=1S/C18H18N2O5S/c21-18-17(8-4-5-13-20(18)22)19-26(23,24)16-11-9-15(10-12-16)25-14-6-2-1-3-7-14/h1-7,9-12,17,19,22H,8,13H2/t17-/m1/s1
InChIKeyQHXQILHKQUVTBK-QGZVFWFLSA-N
XLogP2.30
TPSA95.94 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.42
LogP ≤ 52.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

(1n)-4-N-Butoxyphenylsulfonyl-(2r)-N-Hydroxycarboxamido-(4s)-Methanesulfonylamino-Pyrrolidine
CID 5287415
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CID 6539670
N-hydroxy-2-{[4-(3-methylbutoxy)benzene](2-methylpropyl)sulfonamido}acetamide
CID 10667012
N-hydroxy-2-[[4-hexyloxybenzenesulfonyl](isobutyl)amino]acetamide
CID 10738924
2-[(4-butoxybenzene)(2-methylpropyl)sulfonamido]-N-hydroxyacetamide
CID 10784639
N-[6-oxo-6-[(3S,4S)-3-[(4-phenoxyphenyl)sulfonylamino]-4-sulfanylpyrrolidin-1-yl]hexyl]acetamide
CID 46175162
(S)-4-(4-butoxyphenylsulfonyl)-N-hydroxy-2,2-dimethyl-1,4-thiazepane-3-carboxamide
CID 10502046
4-acetyl-N-hydroxy-1-(4-methoxyphenylsulfonyl)piperazine-2-carboxamide
CID 10522311
(3S)-4-(4-butoxyphenyl)sulfonyl-N-hydroxy-2,2-dimethyl-1,1-dioxo-1,4-thiazepane-3-carboxamide
CID 10599594
N-hydroxy-1-(4-methoxyphenylsulfonyl)piperidine-2-carboxamide
CID 10829071
4-(4-Chloro-phenoxy)-N-(1-hydroxy-6-morpholin-4-ylmethyl-2-oxo-2,3,4,7-tetrahydro-1H-azepin-3-(R)-yl)-benzenesulfonamide
CID 24768595
(3S)-N-hydroxy-2,2-dimethyl-4-(4-phenoxyphenyl)sulfonylthiomorpholine-3-carboxamide
CID 44564340

Frequently Asked Questions

What is the IUPAC name of N-[(6R)-1-hydroxy-7-oxo-5,6-dihydro-2H-azepin-6-yl]-4-phenoxybenzenesulfonamide?
The IUPAC name of N-[(6R)-1-hydroxy-7-oxo-5,6-dihydro-2H-azepin-6-yl]-4-phenoxybenzenesulfonamide (CID 57391082) is N-[(6R)-1-hydroxy-7-oxo-5,6-dihydro-2H-azepin-6-yl]-4-phenoxybenzenesulfonamide.
What is the SMILES notation for N-[(6R)-1-hydroxy-7-oxo-5,6-dihydro-2H-azepin-6-yl]-4-phenoxybenzenesulfonamide?
The canonical SMILES for N-[(6R)-1-hydroxy-7-oxo-5,6-dihydro-2H-azepin-6-yl]-4-phenoxybenzenesulfonamide is O=C1[C@H](NS(=O)(=O)c2ccc(Oc3ccccc3)cc2)CC=CCN1O.
What is the InChIKey of N-[(6R)-1-hydroxy-7-oxo-5,6-dihydro-2H-azepin-6-yl]-4-phenoxybenzenesulfonamide?
The InChIKey is QHXQILHKQUVTBK-QGZVFWFLSA-N. The full InChI is InChI=1S/C18H18N2O5S/c21-18-17(8-4-5-13-20(18)22)19-26(23,24)16-11-9-15(10-12-16)25-14-6-2-1-3-7-14/h1-7,9-12,17,19,22H,8,13H2/t17-/m1/s1.
What are the key properties of N-[(6R)-1-hydroxy-7-oxo-5,6-dihydro-2H-azepin-6-yl]-4-phenoxybenzenesulfonamide?
N-[(6R)-1-hydroxy-7-oxo-5,6-dihydro-2H-azepin-6-yl]-4-phenoxybenzenesulfonamide has a molecular weight of 374.42 g/mol, XLogP of 2.30, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(6R)-1-hydroxy-7-oxo-5,6-dihydro-2H-azepin-6-yl]-4-phenoxybenzenesulfonamide is sourced from PubChem (CID 57391082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).