4-[4-[4-(2-cyclohexylethynyl)phenyl]-3,6-dihydro-2H-pyridin-1-yl]-N-hydroxy-2-methyl-2-methylsulfonylbutanamide

C25H34N2O4S — CID 134362394

IUPAC4-[4-[4-(2-cyclohexylethynyl)phenyl]-3,6-dihydro-2H-pyridin-1-yl]-N-hydroxy-2-methyl-2-methylsulfonylbutanamide
SMILESCC(CCN1CC=C(c2ccc(C#CC3CCCCC3)cc2)CC1)(C(=O)NO)S(C)(=O)=O
InChIInChI=1S/C25H34N2O4S/c1-25(24(28)26-29,32(2,30)31)16-19-27-17-14-23(15-18-27)22-12-10-21(11-13-22)9-8-20-6-4-3-5-7-20/h10-14,20,29H,3-7,15-19H2,1-2H3,(H,26,28)
InChIKeyAWJIGJCLKURQDI-UHFFFAOYSA-N
MW458.62 g/mol
LogP3.41
Rot. Bonds6

About 4-[4-[4-(2-cyclohexylethynyl)phenyl]-3,6-dihydro-2H-pyridin-1-yl]-N-hydroxy-2-methyl-2-methylsulfonylbutanamide

4-[4-[4-(2-cyclohexylethynyl)phenyl]-3,6-dihydro-2H-pyridin-1-yl]-N-hydroxy-2-methyl-2-methylsulfonylbutanamide (PubChem CID 134362394) has the molecular formula C25H34N2O4S and a molecular weight of 458.62 g/mol. Its IUPAC name is 4-[4-[4-(2-cyclohexylethynyl)phenyl]-3,6-dihydro-2H-pyridin-1-yl]-N-hydroxy-2-methyl-2-methylsulfonylbutanamide.

Molecular Properties

Compound Name4-[4-[4-(2-cyclohexylethynyl)phenyl]-3,6-dihydro-2H-pyridin-1-yl]-N-hydroxy-2-methyl-2-methylsulfonylbutanamide
PubChem CID134362394
Molecular FormulaC25H34N2O4S
Molecular Weight458.62 g/mol
Exact Mass458.22
IUPAC Name4-[4-[4-(2-cyclohexylethynyl)phenyl]-3,6-dihydro-2H-pyridin-1-yl]-N-hydroxy-2-methyl-2-methylsulfonylbutanamide
SMILESCC(CCN1CC=C(c2ccc(C#CC3CCCCC3)cc2)CC1)(C(=O)NO)S(C)(=O)=O
InChIInChI=1S/C25H34N2O4S/c1-25(24(28)26-29,32(2,30)31)16-19-27-17-14-23(15-18-27)22-12-10-21(11-13-22)9-8-20-6-4-3-5-7-20/h10-14,20,29H,3-7,15-19H2,1-2H3,(H,26,28)
InChIKeyAWJIGJCLKURQDI-UHFFFAOYSA-N
XLogP3.41
TPSA86.71 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.62
LogP ≤ 53.41
H-Bond Donors ≤ 52
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

4-[4-[4-(2-cyclopentylethynyl)phenyl]-3,6-dihydro-2H-pyridin-1-yl]-N-hydroxy-2-methyl-2-methylsulfonylbutanamide
CID 134362438
4-[4-[4-(2-cyclohexylethynyl)phenyl]-3,6-dihydro-2H-pyridin-1-yl]-N-hydroxy-2-methyl-2-methylsulfinylbutanamide
CID 166697922
N-hydroxy-4-[4-[4-[2-(4-methoxyphenyl)ethynyl]phenyl]-3,6-dihydro-2H-pyridin-1-yl]-2-methyl-2-methylsulfonylbutanamide
CID 134362493
N-hydroxy-4-[4-[4-(5-hydroxypenta-1,3-diynyl)phenyl]-3,6-dihydro-2H-pyridin-1-yl]-2-methyl-2-methylsulfonylbutanamide
CID 134362391
4-[4-[4-[3-(dimethylamino)prop-1-ynyl]phenyl]-3,6-dihydro-2H-pyridin-1-yl]-N-hydroxy-2-methyl-2-methylsulfonylbutanamide
CID 134362457
N-hydroxy-4-[4-[4-(5-methoxypenta-1,3-diynyl)phenyl]-3,6-dihydro-2H-pyridin-1-yl]-2-methyl-2-methylsulfonylbutanamide
CID 134362488
4-[4-[4-(2-cyclopropylethynyl)phenyl]-3,6-dihydro-2H-pyridin-1-yl]-N-hydroxy-2-methyl-2-methylsulfinylbutanamide
CID 166697913
4-[4-[4-[3-(dimethylamino)prop-1-ynyl]-3-fluorophenyl]-3,6-dihydro-2H-pyridin-1-yl]-N-hydroxy-2-methyl-2-methylsulfonylbutanamide
CID 134362461
N-hydroxy-4-[4-[4-(3-methoxyprop-1-ynyl)phenyl]-3,6-dihydro-2H-pyridin-1-yl]-2-methyl-2-methylsulfanylbutanamide
CID 166697846
2-methyl-2-methylsulfonyl-4-[4-[4-(5-methylsulfonyloxypent-1-ynyl)phenyl]-3,6-dihydro-2H-pyridin-1-yl]butanoic acid
CID 134362349
[4-[4-[2-(azetidin-3-yl)ethynyl]phenyl]-3,6-dihydro-2H-pyridin-1-yl] 2-methyl-2-methylsulfonylbutanoate
CID 175283897
4-[4-(cyclohepten-1-yl)phenyl]-N-hydroxy-2-methyl-2-methylsulfonylbutanamide
CID 86668776

Frequently Asked Questions

What is the IUPAC name of 4-[4-[4-(2-cyclohexylethynyl)phenyl]-3,6-dihydro-2H-pyridin-1-yl]-N-hydroxy-2-methyl-2-methylsulfonylbutanamide?
The IUPAC name of 4-[4-[4-(2-cyclohexylethynyl)phenyl]-3,6-dihydro-2H-pyridin-1-yl]-N-hydroxy-2-methyl-2-methylsulfonylbutanamide (CID 134362394) is 4-[4-[4-(2-cyclohexylethynyl)phenyl]-3,6-dihydro-2H-pyridin-1-yl]-N-hydroxy-2-methyl-2-methylsulfonylbutanamide.
What is the SMILES notation for 4-[4-[4-(2-cyclohexylethynyl)phenyl]-3,6-dihydro-2H-pyridin-1-yl]-N-hydroxy-2-methyl-2-methylsulfonylbutanamide?
The canonical SMILES for 4-[4-[4-(2-cyclohexylethynyl)phenyl]-3,6-dihydro-2H-pyridin-1-yl]-N-hydroxy-2-methyl-2-methylsulfonylbutanamide is CC(CCN1CC=C(c2ccc(C#CC3CCCCC3)cc2)CC1)(C(=O)NO)S(C)(=O)=O.
What is the InChIKey of 4-[4-[4-(2-cyclohexylethynyl)phenyl]-3,6-dihydro-2H-pyridin-1-yl]-N-hydroxy-2-methyl-2-methylsulfonylbutanamide?
The InChIKey is AWJIGJCLKURQDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H34N2O4S/c1-25(24(28)26-29,32(2,30)31)16-19-27-17-14-23(15-18-27)22-12-10-21(11-13-22)9-8-20-6-4-3-5-7-20/h10-14,20,29H,3-7,15-19H2,1-2H3,(H,26,28).
What are the key properties of 4-[4-[4-(2-cyclohexylethynyl)phenyl]-3,6-dihydro-2H-pyridin-1-yl]-N-hydroxy-2-methyl-2-methylsulfonylbutanamide?
4-[4-[4-(2-cyclohexylethynyl)phenyl]-3,6-dihydro-2H-pyridin-1-yl]-N-hydroxy-2-methyl-2-methylsulfonylbutanamide has a molecular weight of 458.62 g/mol, XLogP of 3.41, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[4-(2-cyclohexylethynyl)phenyl]-3,6-dihydro-2H-pyridin-1-yl]-N-hydroxy-2-methyl-2-methylsulfonylbutanamide is sourced from PubChem (CID 134362394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).