2-methyl-2-methylsulfonyl-4-[4-[4-(5-methylsulfonyloxypent-1-ynyl)phenyl]-3,6-dihydro-2H-pyridin-1-yl]butanoic acid

C23H31NO7S2 — CID 134362349

IUPAC2-methyl-2-methylsulfonyl-4-[4-[4-(5-methylsulfonyloxypent-1-ynyl)phenyl]-3,6-dihydro-2H-pyridin-1-yl]butanoic acid
SMILESCC(CCN1CC=C(c2ccc(C#CCCCOS(C)(=O)=O)cc2)CC1)(C(=O)O)S(C)(=O)=O
InChIInChI=1S/C23H31NO7S2/c1-23(22(25)26,32(2,27)28)14-17-24-15-12-21(13-16-24)20-10-8-19(9-11-20)7-5-4-6-18-31-33(3,29)30/h8-12H,4,6,13-18H2,1-3H3,(H,25,26)
InChIKeyCUROOVLIYNUNLR-UHFFFAOYSA-N
MW497.64 g/mol
LogP2.16
Rot. Bonds10

About 2-methyl-2-methylsulfonyl-4-[4-[4-(5-methylsulfonyloxypent-1-ynyl)phenyl]-3,6-dihydro-2H-pyridin-1-yl]butanoic acid

2-methyl-2-methylsulfonyl-4-[4-[4-(5-methylsulfonyloxypent-1-ynyl)phenyl]-3,6-dihydro-2H-pyridin-1-yl]butanoic acid (PubChem CID 134362349) has the molecular formula C23H31NO7S2 and a molecular weight of 497.64 g/mol. Its IUPAC name is 2-methyl-2-methylsulfonyl-4-[4-[4-(5-methylsulfonyloxypent-1-ynyl)phenyl]-3,6-dihydro-2H-pyridin-1-yl]butanoic acid.

Molecular Properties

Compound Name2-methyl-2-methylsulfonyl-4-[4-[4-(5-methylsulfonyloxypent-1-ynyl)phenyl]-3,6-dihydro-2H-pyridin-1-yl]butanoic acid
PubChem CID134362349
Molecular FormulaC23H31NO7S2
Molecular Weight497.64 g/mol
Exact Mass497.15
IUPAC Name2-methyl-2-methylsulfonyl-4-[4-[4-(5-methylsulfonyloxypent-1-ynyl)phenyl]-3,6-dihydro-2H-pyridin-1-yl]butanoic acid
SMILESCC(CCN1CC=C(c2ccc(C#CCCCOS(C)(=O)=O)cc2)CC1)(C(=O)O)S(C)(=O)=O
InChIInChI=1S/C23H31NO7S2/c1-23(22(25)26,32(2,27)28)14-17-24-15-12-21(13-16-24)20-10-8-19(9-11-20)7-5-4-6-18-31-33(3,29)30/h8-12H,4,6,13-18H2,1-3H3,(H,25,26)
InChIKeyCUROOVLIYNUNLR-UHFFFAOYSA-N
XLogP2.16
TPSA118.05 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.64
LogP ≤ 52.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

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-[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
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-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-methylsulfonylbutanamide
CID 134362394
N-hydroxy-4-[4-[4-(3-methoxyprop-1-ynyl)phenyl]-3,6-dihydro-2H-pyridin-1-yl]-2-methyl-2-methylsulfanylbutanamide
CID 166697846
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-methyl-4-[4-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)but-1-ynyl]aniline
CID 18428010
[4-[4-[2-(azetidin-3-yl)ethynyl]phenyl]-3,6-dihydro-2H-pyridin-1-yl] 2-methyl-2-methylsulfonylbutanoate
CID 175283897
4-[4-[4-(2-cyclopropylethynyl)phenyl]-3,6-dihydro-2H-pyridin-1-yl]-N-hydroxy-2-methyl-2-methylsulfinylbutanamide
CID 166697913
N-methyl-5-[4-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)but-1-ynyl]pyridin-2-amine
CID 19960123

Frequently Asked Questions

What is the IUPAC name of 2-methyl-2-methylsulfonyl-4-[4-[4-(5-methylsulfonyloxypent-1-ynyl)phenyl]-3,6-dihydro-2H-pyridin-1-yl]butanoic acid?
The IUPAC name of 2-methyl-2-methylsulfonyl-4-[4-[4-(5-methylsulfonyloxypent-1-ynyl)phenyl]-3,6-dihydro-2H-pyridin-1-yl]butanoic acid (CID 134362349) is 2-methyl-2-methylsulfonyl-4-[4-[4-(5-methylsulfonyloxypent-1-ynyl)phenyl]-3,6-dihydro-2H-pyridin-1-yl]butanoic acid.
What is the SMILES notation for 2-methyl-2-methylsulfonyl-4-[4-[4-(5-methylsulfonyloxypent-1-ynyl)phenyl]-3,6-dihydro-2H-pyridin-1-yl]butanoic acid?
The canonical SMILES for 2-methyl-2-methylsulfonyl-4-[4-[4-(5-methylsulfonyloxypent-1-ynyl)phenyl]-3,6-dihydro-2H-pyridin-1-yl]butanoic acid is CC(CCN1CC=C(c2ccc(C#CCCCOS(C)(=O)=O)cc2)CC1)(C(=O)O)S(C)(=O)=O.
What is the InChIKey of 2-methyl-2-methylsulfonyl-4-[4-[4-(5-methylsulfonyloxypent-1-ynyl)phenyl]-3,6-dihydro-2H-pyridin-1-yl]butanoic acid?
The InChIKey is CUROOVLIYNUNLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H31NO7S2/c1-23(22(25)26,32(2,27)28)14-17-24-15-12-21(13-16-24)20-10-8-19(9-11-20)7-5-4-6-18-31-33(3,29)30/h8-12H,4,6,13-18H2,1-3H3,(H,25,26).
What are the key properties of 2-methyl-2-methylsulfonyl-4-[4-[4-(5-methylsulfonyloxypent-1-ynyl)phenyl]-3,6-dihydro-2H-pyridin-1-yl]butanoic acid?
2-methyl-2-methylsulfonyl-4-[4-[4-(5-methylsulfonyloxypent-1-ynyl)phenyl]-3,6-dihydro-2H-pyridin-1-yl]butanoic acid has a molecular weight of 497.64 g/mol, XLogP of 2.16, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-2-methylsulfonyl-4-[4-[4-(5-methylsulfonyloxypent-1-ynyl)phenyl]-3,6-dihydro-2H-pyridin-1-yl]butanoic acid is sourced from PubChem (CID 134362349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).