N-(1-methylpyrazol-4-yl)-4-(4-methylsulfonylphenoxy)butanamide

C15H19N3O4S — CID 51096516

IUPACN-(1-methylpyrazol-4-yl)-4-(4-methylsulfonylphenoxy)butanamide
SMILESCn1cc(NC(=O)CCCOc2ccc(S(C)(=O)=O)cc2)cn1
InChIInChI=1S/C15H19N3O4S/c1-18-11-12(10-16-18)17-15(19)4-3-9-22-13-5-7-14(8-6-13)23(2,20)21/h5-8,10-11H,3-4,9H2,1-2H3,(H,17,19)
InChIKeyVGHLSQVTCSMXGI-UHFFFAOYSA-N
MW337.40 g/mol
LogP1.62
Rot. Bonds7

About N-(1-methylpyrazol-4-yl)-4-(4-methylsulfonylphenoxy)butanamide

N-(1-methylpyrazol-4-yl)-4-(4-methylsulfonylphenoxy)butanamide (PubChem CID 51096516) has the molecular formula C15H19N3O4S and a molecular weight of 337.40 g/mol. Its IUPAC name is N-(1-methylpyrazol-4-yl)-4-(4-methylsulfonylphenoxy)butanamide.

Molecular Properties

Compound NameN-(1-methylpyrazol-4-yl)-4-(4-methylsulfonylphenoxy)butanamide
PubChem CID51096516
Molecular FormulaC15H19N3O4S
Molecular Weight337.40 g/mol
Exact Mass337.11
IUPAC NameN-(1-methylpyrazol-4-yl)-4-(4-methylsulfonylphenoxy)butanamide
SMILESCn1cc(NC(=O)CCCOc2ccc(S(C)(=O)=O)cc2)cn1
InChIInChI=1S/C15H19N3O4S/c1-18-11-12(10-16-18)17-15(19)4-3-9-22-13-5-7-14(8-6-13)23(2,20)21/h5-8,10-11H,3-4,9H2,1-2H3,(H,17,19)
InChIKeyVGHLSQVTCSMXGI-UHFFFAOYSA-N
XLogP1.62
TPSA90.29 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.40
LogP ≤ 51.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-(1-methylpyrazol-4-yl)-4-oxo-4-(4-pentoxyphenyl)butanamide
CID 32603422
N-(1-methylpyrazol-4-yl)-4-methylsulfonylbenzamide
CID 32604546
N-methylsulfonyl-4-(4-methylsulfonylphenoxy)butanamide
CID 56800043
N-(3-methyl-2-pyridinyl)-4-(4-methylsulfonylphenoxy)butanamide
CID 51096727
N-[(2S)-3-methylbutan-2-yl]-4-(4-methylsulfonylphenoxy)butanamide
CID 94813249
4-(4-methylsulfonylphenoxy)-N-pyrrolidin-3-ylbutanamide
CID 119454241
4-[4-(4-methylsulfonylphenoxy)butanoylamino]butanoic acid
CID 119170534
(2S)-2-[4-(4-methylsulfonylphenoxy)butanoylamino]propanoic acid
CID 119237843
6-(4-methylsulfonylphenoxy)hexan-3-one
CID 106801965
N-benzyl-4-(4-methylsulfonylphenoxy)butanamide
CID 51096243
1-(azepan-1-yl)-4-(4-methylsulfonylphenoxy)butan-1-one
CID 51096241
4-(4-methylphenoxy)-N-[4-(methylsulfamoyl)phenyl]butanamide
CID 9219673

Frequently Asked Questions

What is the IUPAC name of N-(1-methylpyrazol-4-yl)-4-(4-methylsulfonylphenoxy)butanamide?
The IUPAC name of N-(1-methylpyrazol-4-yl)-4-(4-methylsulfonylphenoxy)butanamide (CID 51096516) is N-(1-methylpyrazol-4-yl)-4-(4-methylsulfonylphenoxy)butanamide.
What is the SMILES notation for N-(1-methylpyrazol-4-yl)-4-(4-methylsulfonylphenoxy)butanamide?
The canonical SMILES for N-(1-methylpyrazol-4-yl)-4-(4-methylsulfonylphenoxy)butanamide is Cn1cc(NC(=O)CCCOc2ccc(S(C)(=O)=O)cc2)cn1.
What is the InChIKey of N-(1-methylpyrazol-4-yl)-4-(4-methylsulfonylphenoxy)butanamide?
The InChIKey is VGHLSQVTCSMXGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19N3O4S/c1-18-11-12(10-16-18)17-15(19)4-3-9-22-13-5-7-14(8-6-13)23(2,20)21/h5-8,10-11H,3-4,9H2,1-2H3,(H,17,19).
What are the key properties of N-(1-methylpyrazol-4-yl)-4-(4-methylsulfonylphenoxy)butanamide?
N-(1-methylpyrazol-4-yl)-4-(4-methylsulfonylphenoxy)butanamide has a molecular weight of 337.40 g/mol, XLogP of 1.62, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-methylpyrazol-4-yl)-4-(4-methylsulfonylphenoxy)butanamide is sourced from PubChem (CID 51096516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).