3-(4-aminophenyl)-N-(1-methylsulfonylpropan-2-yl)butanamide

C14H22N2O3S — CID 104502707

IUPAC3-(4-aminophenyl)-N-(1-methylsulfonylpropan-2-yl)butanamide
SMILESCC(CS(C)(=O)=O)NC(=O)CC(C)c1ccc(N)cc1
InChIInChI=1S/C14H22N2O3S/c1-10(12-4-6-13(15)7-5-12)8-14(17)16-11(2)9-20(3,18)19/h4-7,10-11H,8-9,15H2,1-3H3,(H,16,17)
InChIKeyMLJCWBFYFCVBPJ-UHFFFAOYSA-N
MW298.41 g/mol
LogP1.31
Rot. Bonds6

About 3-(4-aminophenyl)-N-(1-methylsulfonylpropan-2-yl)butanamide

3-(4-aminophenyl)-N-(1-methylsulfonylpropan-2-yl)butanamide (PubChem CID 104502707) has the molecular formula C14H22N2O3S and a molecular weight of 298.41 g/mol. Its IUPAC name is 3-(4-aminophenyl)-N-(1-methylsulfonylpropan-2-yl)butanamide.

Molecular Properties

Compound Name3-(4-aminophenyl)-N-(1-methylsulfonylpropan-2-yl)butanamide
PubChem CID104502707
Molecular FormulaC14H22N2O3S
Molecular Weight298.41 g/mol
Exact Mass298.14
IUPAC Name3-(4-aminophenyl)-N-(1-methylsulfonylpropan-2-yl)butanamide
SMILESCC(CS(C)(=O)=O)NC(=O)CC(C)c1ccc(N)cc1
InChIInChI=1S/C14H22N2O3S/c1-10(12-4-6-13(15)7-5-12)8-14(17)16-11(2)9-20(3,18)19/h4-7,10-11H,8-9,15H2,1-3H3,(H,16,17)
InChIKeyMLJCWBFYFCVBPJ-UHFFFAOYSA-N
XLogP1.31
TPSA89.26 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.41
LogP ≤ 51.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-(4-aminophenyl)-N-octan-2-ylbutanamide
CID 104502252
2-[3-(4-aminophenyl)butanoylamino]butanedioic acid
CID 104502890
2-[3-(4-aminophenyl)butanoylamino]-3-hydroxybutanoic acid
CID 104502367
3-(4-aminophenyl)-N-[1-(ethylamino)-1-oxopropan-2-yl]butanamide
CID 104502196
(2S)-2-[3-(4-aminophenyl)butanoylamino]-4-methylpentanoic acid
CID 104502398
(2R)-2-[3-(4-aminophenyl)butanoylamino]-4-hydroxybutanoic acid
CID 107825145
2-[3-(4-aminophenyl)butanoylamino]-4-hydroxybutanoic acid
CID 104502412
3-(4-aminophenyl)-N-pent-1-yn-3-ylbutanamide
CID 114161325
4-[3-(4-aminophenyl)butanoylamino]-3-methylbutanoic acid
CID 104502854
3-(4-aminophenyl)-N-(1-cyclohexylethyl)butanamide
CID 104502552
3-(4-aminophenyl)-N-[(1R)-1-cyclohexylethyl]butanamide
CID 104502868
3-(4-aminophenyl)-N-[2-(2-methylpropanoylamino)ethyl]butanamide
CID 104502416

Frequently Asked Questions

What is the IUPAC name of 3-(4-aminophenyl)-N-(1-methylsulfonylpropan-2-yl)butanamide?
The IUPAC name of 3-(4-aminophenyl)-N-(1-methylsulfonylpropan-2-yl)butanamide (CID 104502707) is 3-(4-aminophenyl)-N-(1-methylsulfonylpropan-2-yl)butanamide.
What is the SMILES notation for 3-(4-aminophenyl)-N-(1-methylsulfonylpropan-2-yl)butanamide?
The canonical SMILES for 3-(4-aminophenyl)-N-(1-methylsulfonylpropan-2-yl)butanamide is CC(CS(C)(=O)=O)NC(=O)CC(C)c1ccc(N)cc1.
What is the InChIKey of 3-(4-aminophenyl)-N-(1-methylsulfonylpropan-2-yl)butanamide?
The InChIKey is MLJCWBFYFCVBPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22N2O3S/c1-10(12-4-6-13(15)7-5-12)8-14(17)16-11(2)9-20(3,18)19/h4-7,10-11H,8-9,15H2,1-3H3,(H,16,17).
What are the key properties of 3-(4-aminophenyl)-N-(1-methylsulfonylpropan-2-yl)butanamide?
3-(4-aminophenyl)-N-(1-methylsulfonylpropan-2-yl)butanamide has a molecular weight of 298.41 g/mol, XLogP of 1.31, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-aminophenyl)-N-(1-methylsulfonylpropan-2-yl)butanamide is sourced from PubChem (CID 104502707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).