N-[5-[(4-but-2-ynoxyphenyl)sulfonylamino]-6-(hydroxyamino)-6-oxohexyl]benzamide

C23H27N3O6S — CID 22645053

IUPACN-[5-[(4-but-2-ynoxyphenyl)sulfonylamino]-6-(hydroxyamino)-6-oxohexyl]benzamide
SMILESCC#CCOc1ccc(S(=O)(=O)NC(CCCCNC(=O)c2ccccc2)C(=O)NO)cc1
InChIInChI=1S/C23H27N3O6S/c1-2-3-17-32-19-12-14-20(15-13-19)33(30,31)26-21(23(28)25-29)11-7-8-16-24-22(27)18-9-5-4-6-10-18/h4-6,9-10,12-15,21,26,29H,7-8,11,16-17H2,1H3,(H,24,27)(H,25,28)
InChIKeyJHHYBFRZZZGENT-UHFFFAOYSA-N
MW473.55 g/mol
LogP1.84
Rot. Bonds12

About N-[5-[(4-but-2-ynoxyphenyl)sulfonylamino]-6-(hydroxyamino)-6-oxohexyl]benzamide

N-[5-[(4-but-2-ynoxyphenyl)sulfonylamino]-6-(hydroxyamino)-6-oxohexyl]benzamide (PubChem CID 22645053) has the molecular formula C23H27N3O6S and a molecular weight of 473.55 g/mol. Its IUPAC name is N-[5-[(4-but-2-ynoxyphenyl)sulfonylamino]-6-(hydroxyamino)-6-oxohexyl]benzamide.

Molecular Properties

Compound NameN-[5-[(4-but-2-ynoxyphenyl)sulfonylamino]-6-(hydroxyamino)-6-oxohexyl]benzamide
PubChem CID22645053
Molecular FormulaC23H27N3O6S
Molecular Weight473.55 g/mol
Exact Mass473.16
IUPAC NameN-[5-[(4-but-2-ynoxyphenyl)sulfonylamino]-6-(hydroxyamino)-6-oxohexyl]benzamide
SMILESCC#CCOc1ccc(S(=O)(=O)NC(CCCCNC(=O)c2ccccc2)C(=O)NO)cc1
InChIInChI=1S/C23H27N3O6S/c1-2-3-17-32-19-12-14-20(15-13-19)33(30,31)26-21(23(28)25-29)11-7-8-16-24-22(27)18-9-5-4-6-10-18/h4-6,9-10,12-15,21,26,29H,7-8,11,16-17H2,1H3,(H,24,27)(H,25,28)
InChIKeyJHHYBFRZZZGENT-UHFFFAOYSA-N
XLogP1.84
TPSA133.83 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.55
LogP ≤ 51.84
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-[5-[(4-but-2-ynoxyphenyl)sulfonylamino]-6-(hydroxyamino)-6-oxohexyl]-4-methoxybenzamide
CID 22644906
N-[(5R)-5-[(4-but-2-ynoxyphenyl)sulfonylamino]-6-(hydroxyamino)-6-oxohexyl]-4-chlorobenzamide
CID 87598589
2-[(4-but-2-ynoxyphenyl)sulfonylamino]-6-[[2-(3,4-dichlorophenyl)acetyl]amino]-N-hydroxyhexanamide
CID 22644728
(2R)-2-[(4-but-2-ynoxyphenyl)sulfonylamino]-5-(diethylcarbamoylamino)-N-hydroxypentanamide
CID 54144570
2-[(4-but-2-ynoxyphenyl)sulfonylamino]-5-(diethylcarbamoylamino)-N-hydroxypentanamide
CID 22644931
benzyl N-[(3R)-3-[(4-but-2-ynoxyphenyl)sulfonylamino]-4-(hydroxyamino)-4-oxobutyl]carbamate
CID 45378252
3-benzylsulfanyl-2-[(4-but-2-ynoxyphenyl)sulfonylamino]-N-hydroxypropanamide
CID 87599359
2-[(4-but-2-ynoxyphenyl)sulfonylamino]-N-hydroxybutanediamide
CID 10316165
N-[(4S)-4-amino-5-(hydroxyamino)-5-oxopentyl]-4-but-2-ynoxybenzamide
CID 87344530
N-[5-(4-but-2-ynoxyphenyl)sulfonyl-6-(hydroxyamino)-6-oxohexyl]isoquinoline-1-carboxamide
CID 10118309
(2R)-5-[[amino-[(4-methylphenyl)sulfonylamino]methylidene]amino]-2-[(4-but-2-ynoxyphenyl)sulfonylamino]-N-hydroxypentanamide
CID 87599423
2-[(4-but-2-ynoxyphenyl)sulfonylamino]-4-methylpentanoic acid
CID 22644980

Frequently Asked Questions

What is the IUPAC name of N-[5-[(4-but-2-ynoxyphenyl)sulfonylamino]-6-(hydroxyamino)-6-oxohexyl]benzamide?
The IUPAC name of N-[5-[(4-but-2-ynoxyphenyl)sulfonylamino]-6-(hydroxyamino)-6-oxohexyl]benzamide (CID 22645053) is N-[5-[(4-but-2-ynoxyphenyl)sulfonylamino]-6-(hydroxyamino)-6-oxohexyl]benzamide.
What is the SMILES notation for N-[5-[(4-but-2-ynoxyphenyl)sulfonylamino]-6-(hydroxyamino)-6-oxohexyl]benzamide?
The canonical SMILES for N-[5-[(4-but-2-ynoxyphenyl)sulfonylamino]-6-(hydroxyamino)-6-oxohexyl]benzamide is CC#CCOc1ccc(S(=O)(=O)NC(CCCCNC(=O)c2ccccc2)C(=O)NO)cc1.
What is the InChIKey of N-[5-[(4-but-2-ynoxyphenyl)sulfonylamino]-6-(hydroxyamino)-6-oxohexyl]benzamide?
The InChIKey is JHHYBFRZZZGENT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27N3O6S/c1-2-3-17-32-19-12-14-20(15-13-19)33(30,31)26-21(23(28)25-29)11-7-8-16-24-22(27)18-9-5-4-6-10-18/h4-6,9-10,12-15,21,26,29H,7-8,11,16-17H2,1H3,(H,24,27)(H,25,28).
What are the key properties of N-[5-[(4-but-2-ynoxyphenyl)sulfonylamino]-6-(hydroxyamino)-6-oxohexyl]benzamide?
N-[5-[(4-but-2-ynoxyphenyl)sulfonylamino]-6-(hydroxyamino)-6-oxohexyl]benzamide has a molecular weight of 473.55 g/mol, XLogP of 1.84, 12 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[(4-but-2-ynoxyphenyl)sulfonylamino]-6-(hydroxyamino)-6-oxohexyl]benzamide is sourced from PubChem (CID 22645053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).