4-[5-[[1-[1-(hydroxyamino)-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]triazol-4-yl]methylsulfamoyl]thiophen-2-yl]-N-methylbenzamide

C24H24N6O6S2 — CID 174220085

IUPAC4-[5-[[1-[1-(hydroxyamino)-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]triazol-4-yl]methylsulfamoyl]thiophen-2-yl]-N-methylbenzamide
SMILESCNC(=O)c1ccc(-c2ccc(S(=O)(=O)NCc3cn(C(Cc4ccc(O)cc4)C(=O)NO)nn3)s2)cc1
InChIInChI=1S/C24H24N6O6S2/c1-25-23(32)17-6-4-16(5-7-17)21-10-11-22(37-21)38(35,36)26-13-18-14-30(29-27-18)20(24(33)28-34)12-15-2-8-19(31)9-3-15/h2-11,14,20,26,31,34H,12-13H2,1H3,(H,25,32)(H,28,33)
InChIKeyNEIZWTRUAQXISG-UHFFFAOYSA-N
MW556.63 g/mol
LogP1.84
Rot. Bonds10

About 4-[5-[[1-[1-(hydroxyamino)-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]triazol-4-yl]methylsulfamoyl]thiophen-2-yl]-N-methylbenzamide

4-[5-[[1-[1-(hydroxyamino)-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]triazol-4-yl]methylsulfamoyl]thiophen-2-yl]-N-methylbenzamide (PubChem CID 174220085) has the molecular formula C24H24N6O6S2 and a molecular weight of 556.63 g/mol. Its IUPAC name is 4-[5-[[1-[1-(hydroxyamino)-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]triazol-4-yl]methylsulfamoyl]thiophen-2-yl]-N-methylbenzamide.

Molecular Properties

Compound Name4-[5-[[1-[1-(hydroxyamino)-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]triazol-4-yl]methylsulfamoyl]thiophen-2-yl]-N-methylbenzamide
PubChem CID174220085
Molecular FormulaC24H24N6O6S2
Molecular Weight556.63 g/mol
Exact Mass556.12
IUPAC Name4-[5-[[1-[1-(hydroxyamino)-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]triazol-4-yl]methylsulfamoyl]thiophen-2-yl]-N-methylbenzamide
SMILESCNC(=O)c1ccc(-c2ccc(S(=O)(=O)NCc3cn(C(Cc4ccc(O)cc4)C(=O)NO)nn3)s2)cc1
InChIInChI=1S/C24H24N6O6S2/c1-25-23(32)17-6-4-16(5-7-17)21-10-11-22(37-21)38(35,36)26-13-18-14-30(29-27-18)20(24(33)28-34)12-15-2-8-19(31)9-3-15/h2-11,14,20,26,31,34H,12-13H2,1H3,(H,25,32)(H,28,33)
InChIKeyNEIZWTRUAQXISG-UHFFFAOYSA-N
XLogP1.84
TPSA175.54 Ų
H-Bond Donors5
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500556.63
LogP ≤ 51.84
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1010

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

(2S)-3-(4-ethynylphenyl)-N-hydroxy-2-[4-[[(5-phenylthiophen-2-yl)sulfonylamino]methyl]triazol-1-yl]propanamide
CID 169148420
N-hydroxy-3-(4-methoxyphenyl)-2-[4-[[(5-phenylthiophen-2-yl)sulfonylamino]methyl]triazol-1-yl]propanamide
CID 175485866
3-[5-[[1-[(2S)-1-(hydroxyamino)-3-(4-methoxyphenyl)-1-oxopropan-2-yl]triazol-4-yl]methylsulfonyl]thiophen-2-yl]-N-methylbenzamide
CID 175485890
methyl (2S)-3-(4-methoxyphenyl)-2-[4-[[(5-phenylthiophen-2-yl)sulfonylamino]methyl]triazol-1-yl]propanoate
CID 176883532
methyl (2S)-3-(3-chloro-4-hydroxyphenyl)-2-[4-[[(5-phenylthiophen-2-yl)sulfonylamino]methyl]triazol-1-yl]propanoate
CID 176883513
(3R)-N-hydroxy-4-naphthalen-2-yl-3-[4-[[(5-phenylthiophen-2-yl)sulfonylamino]methyl]triazol-1-yl]butanamide
CID 164530799
N-hydroxy-3-(4-hydroxyphenyl)-2-[4-[[(5-phenylthiophen-2-yl)sulfonylamino]methyl]triazol-1-yl]prop-2-enamide
CID 171403044
(2S)-3-(2-methoxyphenyl)-2-[4-[[(5-pyridin-2-ylthiophen-2-yl)sulfonylamino]methyl]triazol-1-yl]propanoic acid
CID 174220600
(3S)-4-(3,4-dimethoxyphenyl)-N-hydroxy-3-[4-[[(5-pyridin-2-ylthiophen-2-yl)sulfonylamino]methyl]triazol-1-yl]butanamide
CID 175485909
5-(4-acetylphenyl)-N-benzylthiophene-2-sulfonamide
CID 53467494
methyl (2S)-2-[4-[[(5-bromothiophen-2-yl)sulfonylamino]methyl]triazol-1-yl]-3-(1H-indol-3-yl)propanoate
CID 176883517
5-(4-bromophenyl)-N-[[4-(methylcarbamoyl)phenyl]methyl]thiophene-2-carboxamide
CID 38496186

Frequently Asked Questions

What is the IUPAC name of 4-[5-[[1-[1-(hydroxyamino)-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]triazol-4-yl]methylsulfamoyl]thiophen-2-yl]-N-methylbenzamide?
The IUPAC name of 4-[5-[[1-[1-(hydroxyamino)-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]triazol-4-yl]methylsulfamoyl]thiophen-2-yl]-N-methylbenzamide (CID 174220085) is 4-[5-[[1-[1-(hydroxyamino)-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]triazol-4-yl]methylsulfamoyl]thiophen-2-yl]-N-methylbenzamide.
What is the SMILES notation for 4-[5-[[1-[1-(hydroxyamino)-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]triazol-4-yl]methylsulfamoyl]thiophen-2-yl]-N-methylbenzamide?
The canonical SMILES for 4-[5-[[1-[1-(hydroxyamino)-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]triazol-4-yl]methylsulfamoyl]thiophen-2-yl]-N-methylbenzamide is CNC(=O)c1ccc(-c2ccc(S(=O)(=O)NCc3cn(C(Cc4ccc(O)cc4)C(=O)NO)nn3)s2)cc1.
What is the InChIKey of 4-[5-[[1-[1-(hydroxyamino)-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]triazol-4-yl]methylsulfamoyl]thiophen-2-yl]-N-methylbenzamide?
The InChIKey is NEIZWTRUAQXISG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24N6O6S2/c1-25-23(32)17-6-4-16(5-7-17)21-10-11-22(37-21)38(35,36)26-13-18-14-30(29-27-18)20(24(33)28-34)12-15-2-8-19(31)9-3-15/h2-11,14,20,26,31,34H,12-13H2,1H3,(H,25,32)(H,28,33).
What are the key properties of 4-[5-[[1-[1-(hydroxyamino)-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]triazol-4-yl]methylsulfamoyl]thiophen-2-yl]-N-methylbenzamide?
4-[5-[[1-[1-(hydroxyamino)-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]triazol-4-yl]methylsulfamoyl]thiophen-2-yl]-N-methylbenzamide has a molecular weight of 556.63 g/mol, XLogP of 1.84, 10 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-[[1-[1-(hydroxyamino)-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]triazol-4-yl]methylsulfamoyl]thiophen-2-yl]-N-methylbenzamide is sourced from PubChem (CID 174220085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).