2-(azepan-1-yl)-N-hydroxy-3-[[4-[(2-methylquinolin-4-yl)methoxy]phenyl]sulfonylamino]propanamide

C26H32N4O5S — CID 75306206

IUPAC2-(azepan-1-yl)-N-hydroxy-3-[[4-[(2-methylquinolin-4-yl)methoxy]phenyl]sulfonylamino]propanamide
SMILESCc1cc(COc2ccc(S(=O)(=O)NCC(C(=O)NO)N3CCCCCC3)cc2)c2ccccc2n1
InChIInChI=1S/C26H32N4O5S/c1-19-16-20(23-8-4-5-9-24(23)28-19)18-35-21-10-12-22(13-11-21)36(33,34)27-17-25(26(31)29-32)30-14-6-2-3-7-15-30/h4-5,8-13,16,25,27,32H,2-3,6-7,14-15,17-18H2,1H3,(H,29,31)
InChIKeyAFWKVMXLMKGCGO-UHFFFAOYSA-N
MW512.63 g/mol
LogP3.15
Rot. Bonds9

About 2-(azepan-1-yl)-N-hydroxy-3-[[4-[(2-methylquinolin-4-yl)methoxy]phenyl]sulfonylamino]propanamide

2-(azepan-1-yl)-N-hydroxy-3-[[4-[(2-methylquinolin-4-yl)methoxy]phenyl]sulfonylamino]propanamide (PubChem CID 75306206) has the molecular formula C26H32N4O5S and a molecular weight of 512.63 g/mol. Its IUPAC name is 2-(azepan-1-yl)-N-hydroxy-3-[[4-[(2-methylquinolin-4-yl)methoxy]phenyl]sulfonylamino]propanamide.

Molecular Properties

Compound Name2-(azepan-1-yl)-N-hydroxy-3-[[4-[(2-methylquinolin-4-yl)methoxy]phenyl]sulfonylamino]propanamide
PubChem CID75306206
Molecular FormulaC26H32N4O5S
Molecular Weight512.63 g/mol
Exact Mass512.21
IUPAC Name2-(azepan-1-yl)-N-hydroxy-3-[[4-[(2-methylquinolin-4-yl)methoxy]phenyl]sulfonylamino]propanamide
SMILESCc1cc(COc2ccc(S(=O)(=O)NCC(C(=O)NO)N3CCCCCC3)cc2)c2ccccc2n1
InChIInChI=1S/C26H32N4O5S/c1-19-16-20(23-8-4-5-9-24(23)28-19)18-35-21-10-12-22(13-11-21)36(33,34)27-17-25(26(31)29-32)30-14-6-2-3-7-15-30/h4-5,8-13,16,25,27,32H,2-3,6-7,14-15,17-18H2,1H3,(H,29,31)
InChIKeyAFWKVMXLMKGCGO-UHFFFAOYSA-N
XLogP3.15
TPSA120.86 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500512.63
LogP ≤ 53.15
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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

N-hydroxy-3-[[4-[(2-methylquinolin-4-yl)methoxy]phenyl]sulfonylamino]-2-pyrrolidin-1-ylpropanamide
CID 75306134
2-(1,4-diazocan-1-yl)-N-hydroxy-3-[[4-[(2-methylquinolin-4-yl)methoxy]phenyl]sulfonylamino]propanamide
CID 75304025
2-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]-N-hydroxy-3-[[4-[(2-methylquinolin-4-yl)methoxy]phenyl]sulfonylamino]propanamide
CID 75303849
(2S)-N-methyl-3-[[4-[(2-methylquinolin-4-yl)methoxy]phenyl]sulfonylamino]-2-(4-methylsulfonylpiperidin-1-yl)propanamide
CID 141285005
(2S)-2-(4-benzylpiperazin-1-yl)-3-[[4-[(2-methylquinolin-4-yl)methoxy]phenyl]sulfonylamino]propanoic acid
CID 66870901
N-hydroxy-3-[[4-(naphthalen-2-ylmethoxy)phenyl]sulfonylamino]-2-piperidin-1-ylpropanamide
CID 75306105
N-hydroxy-3-[[4-[(2-methyl-1H-indol-3-yl)methoxy]phenyl]sulfonylamino]-2-piperidin-1-ylpropanamide
CID 75306296
benzyl 4-[(2S)-1-methoxy-3-[[4-[(2-methylquinolin-4-yl)methoxy]phenyl]sulfonylamino]-1-oxopropan-2-yl]piperazine-1-carboxylate
CID 71115316
methyl (2S)-3-[[4-[(2-methylquinolin-4-yl)methoxy]phenyl]sulfonylamino]-2-(4-prop-1-en-2-ylsulfonylpiperazin-1-yl)propanoate
CID 86715688
N-[(2S)-3-(hydroxyamino)-2-[4-(2-methylpropanoyl)piperazin-1-yl]-3-oxopropyl]-4-[(2-methylquinolin-4-yl)methoxy]benzamide
CID 51030462
4-[(2S)-1-(hydroxyamino)-1-oxo-3-(sulfonylamino)propan-2-yl]piperazine-1-carboxylic acid;2-methyl-4-(phenoxymethyl)quinoline
CID 87185278
2-[(2R)-3-(hydroxyamino)-2-(4-methylsulfonylpiperazin-1-yl)-3-oxopropyl]-4-[(2-methylquinolin-4-yl)methoxy]benzamide
CID 140587277

Frequently Asked Questions

What is the IUPAC name of 2-(azepan-1-yl)-N-hydroxy-3-[[4-[(2-methylquinolin-4-yl)methoxy]phenyl]sulfonylamino]propanamide?
The IUPAC name of 2-(azepan-1-yl)-N-hydroxy-3-[[4-[(2-methylquinolin-4-yl)methoxy]phenyl]sulfonylamino]propanamide (CID 75306206) is 2-(azepan-1-yl)-N-hydroxy-3-[[4-[(2-methylquinolin-4-yl)methoxy]phenyl]sulfonylamino]propanamide.
What is the SMILES notation for 2-(azepan-1-yl)-N-hydroxy-3-[[4-[(2-methylquinolin-4-yl)methoxy]phenyl]sulfonylamino]propanamide?
The canonical SMILES for 2-(azepan-1-yl)-N-hydroxy-3-[[4-[(2-methylquinolin-4-yl)methoxy]phenyl]sulfonylamino]propanamide is Cc1cc(COc2ccc(S(=O)(=O)NCC(C(=O)NO)N3CCCCCC3)cc2)c2ccccc2n1.
What is the InChIKey of 2-(azepan-1-yl)-N-hydroxy-3-[[4-[(2-methylquinolin-4-yl)methoxy]phenyl]sulfonylamino]propanamide?
The InChIKey is AFWKVMXLMKGCGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32N4O5S/c1-19-16-20(23-8-4-5-9-24(23)28-19)18-35-21-10-12-22(13-11-21)36(33,34)27-17-25(26(31)29-32)30-14-6-2-3-7-15-30/h4-5,8-13,16,25,27,32H,2-3,6-7,14-15,17-18H2,1H3,(H,29,31).
What are the key properties of 2-(azepan-1-yl)-N-hydroxy-3-[[4-[(2-methylquinolin-4-yl)methoxy]phenyl]sulfonylamino]propanamide?
2-(azepan-1-yl)-N-hydroxy-3-[[4-[(2-methylquinolin-4-yl)methoxy]phenyl]sulfonylamino]propanamide has a molecular weight of 512.63 g/mol, XLogP of 3.15, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(azepan-1-yl)-N-hydroxy-3-[[4-[(2-methylquinolin-4-yl)methoxy]phenyl]sulfonylamino]propanamide is sourced from PubChem (CID 75306206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).