N-hydroxy-3-methyl-2-[[5-[2-(4-methylphenyl)ethynyl]thiophen-2-yl]sulfonylamino]butanamide

C18H20N2O4S2 — CID 141071321

IUPACN-hydroxy-3-methyl-2-[[5-[2-(4-methylphenyl)ethynyl]thiophen-2-yl]sulfonylamino]butanamide
SMILESCc1ccc(C#Cc2ccc(S(=O)(=O)NC(C(=O)NO)C(C)C)s2)cc1
InChIInChI=1S/C18H20N2O4S2/c1-12(2)17(18(21)19-22)20-26(23,24)16-11-10-15(25-16)9-8-14-6-4-13(3)5-7-14/h4-7,10-12,17,20,22H,1-3H3,(H,19,21)
InChIKeyKEZLPYBRJQJKOM-UHFFFAOYSA-N
MW392.50 g/mol
LogP2.26
Rot. Bonds5

About N-hydroxy-3-methyl-2-[[5-[2-(4-methylphenyl)ethynyl]thiophen-2-yl]sulfonylamino]butanamide

N-hydroxy-3-methyl-2-[[5-[2-(4-methylphenyl)ethynyl]thiophen-2-yl]sulfonylamino]butanamide (PubChem CID 141071321) has the molecular formula C18H20N2O4S2 and a molecular weight of 392.50 g/mol. Its IUPAC name is N-hydroxy-3-methyl-2-[[5-[2-(4-methylphenyl)ethynyl]thiophen-2-yl]sulfonylamino]butanamide.

Molecular Properties

Compound NameN-hydroxy-3-methyl-2-[[5-[2-(4-methylphenyl)ethynyl]thiophen-2-yl]sulfonylamino]butanamide
PubChem CID141071321
Molecular FormulaC18H20N2O4S2
Molecular Weight392.50 g/mol
Exact Mass392.09
IUPAC NameN-hydroxy-3-methyl-2-[[5-[2-(4-methylphenyl)ethynyl]thiophen-2-yl]sulfonylamino]butanamide
SMILESCc1ccc(C#Cc2ccc(S(=O)(=O)NC(C(=O)NO)C(C)C)s2)cc1
InChIInChI=1S/C18H20N2O4S2/c1-12(2)17(18(21)19-22)20-26(23,24)16-11-10-15(25-16)9-8-14-6-4-13(3)5-7-14/h4-7,10-12,17,20,22H,1-3H3,(H,19,21)
InChIKeyKEZLPYBRJQJKOM-UHFFFAOYSA-N
XLogP2.26
TPSA95.50 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.50
LogP ≤ 52.26
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'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-[(6R)-1-hydroxy-7-oxo-5,6-dihydro-2H-azepin-6-yl]-5-(4-methylphenyl)thiophene-2-sulfonamide
CID 57401585
(R)-3-Methyl-2-(5-p-tolylethynyl-thiophene-2-sulfonylamino)-butyric acid
CID 10643325
(R)-2-[5-(4-Ethyl-phenylethynyl)-thiophene-2-sulfonylamino]-3-methyl-butyric acid
CID 10810483
(R)-2-[5-(4-Butyl-phenylethynyl)-thiophene-2-sulfonylamino]-3-methyl-butyric acid
CID 11796352
2-(5-((4-Butylphenyl)ethynyl)-N-isopropoxythiophene-2-sulfonamido)-N-hydroxyacetamide
CID 44219904
2-(5-(4-Ethylphenyl)-N-isopropoxythiophene-2-sulfonamido)-N-hydroxyacetamide
CID 44219906
2-[[5-[2-(4-butylphenyl)ethynyl]thiophen-2-yl]sulfonylamino]-N-hydroxyacetamide
CID 53328858
(4R)-3-[5-[2-(4-butylphenyl)ethynyl]thiophen-2-yl]sulfonyl-N-hydroxy-1,3-thiazolidine-4-carboxamide
CID 53328859
(2S)-3-methyl-2-[[5-[2-(4-methylphenyl)ethynyl]thiophen-2-yl]sulfonylamino]butanoic acid
CID 171348437
(2S)-2-[[5-[2-(4-ethylphenyl)ethynyl]thiophen-2-yl]sulfonylamino]-3-methylbutanoic acid
CID 171353809
3-Methyl-2-[[5-[2-(4-methylphenyl)ethynyl]thiophen-2-yl]sulfonylamino]butanoic acid
CID 85216781
2-[[5-[2-(4-Ethylphenyl)ethynyl]thiophen-2-yl]sulfonylamino]-3-methylbutanoic acid
CID 85275502

Frequently Asked Questions

What is the IUPAC name of N-hydroxy-3-methyl-2-[[5-[2-(4-methylphenyl)ethynyl]thiophen-2-yl]sulfonylamino]butanamide?
The IUPAC name of N-hydroxy-3-methyl-2-[[5-[2-(4-methylphenyl)ethynyl]thiophen-2-yl]sulfonylamino]butanamide (CID 141071321) is N-hydroxy-3-methyl-2-[[5-[2-(4-methylphenyl)ethynyl]thiophen-2-yl]sulfonylamino]butanamide.
What is the SMILES notation for N-hydroxy-3-methyl-2-[[5-[2-(4-methylphenyl)ethynyl]thiophen-2-yl]sulfonylamino]butanamide?
The canonical SMILES for N-hydroxy-3-methyl-2-[[5-[2-(4-methylphenyl)ethynyl]thiophen-2-yl]sulfonylamino]butanamide is Cc1ccc(C#Cc2ccc(S(=O)(=O)NC(C(=O)NO)C(C)C)s2)cc1.
What is the InChIKey of N-hydroxy-3-methyl-2-[[5-[2-(4-methylphenyl)ethynyl]thiophen-2-yl]sulfonylamino]butanamide?
The InChIKey is KEZLPYBRJQJKOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N2O4S2/c1-12(2)17(18(21)19-22)20-26(23,24)16-11-10-15(25-16)9-8-14-6-4-13(3)5-7-14/h4-7,10-12,17,20,22H,1-3H3,(H,19,21).
What are the key properties of N-hydroxy-3-methyl-2-[[5-[2-(4-methylphenyl)ethynyl]thiophen-2-yl]sulfonylamino]butanamide?
N-hydroxy-3-methyl-2-[[5-[2-(4-methylphenyl)ethynyl]thiophen-2-yl]sulfonylamino]butanamide has a molecular weight of 392.50 g/mol, XLogP of 2.26, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-hydroxy-3-methyl-2-[[5-[2-(4-methylphenyl)ethynyl]thiophen-2-yl]sulfonylamino]butanamide is sourced from PubChem (CID 141071321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).