2-amino-N-methyl-4-methylsulfonyl-N-(1-pyridin-4-ylethyl)butanamide

C13H21N3O3S — CID 60962966

IUPAC2-amino-N-methyl-4-methylsulfonyl-N-(1-pyridin-4-ylethyl)butanamide
SMILESCC(c1ccncc1)N(C)C(=O)C(N)CCS(C)(=O)=O
InChIInChI=1S/C13H21N3O3S/c1-10(11-4-7-15-8-5-11)16(2)13(17)12(14)6-9-20(3,18)19/h4-5,7-8,10,12H,6,9,14H2,1-3H3
InChIKeyXKQXXDBASWXKRH-UHFFFAOYSA-N
MW299.40 g/mol
LogP0.36
Rot. Bonds6

About 2-amino-N-methyl-4-methylsulfonyl-N-(1-pyridin-4-ylethyl)butanamide

2-amino-N-methyl-4-methylsulfonyl-N-(1-pyridin-4-ylethyl)butanamide (PubChem CID 60962966) has the molecular formula C13H21N3O3S and a molecular weight of 299.40 g/mol. Its IUPAC name is 2-amino-N-methyl-4-methylsulfonyl-N-(1-pyridin-4-ylethyl)butanamide.

Molecular Properties

Compound Name2-amino-N-methyl-4-methylsulfonyl-N-(1-pyridin-4-ylethyl)butanamide
PubChem CID60962966
Molecular FormulaC13H21N3O3S
Molecular Weight299.40 g/mol
Exact Mass299.13
IUPAC Name2-amino-N-methyl-4-methylsulfonyl-N-(1-pyridin-4-ylethyl)butanamide
SMILESCC(c1ccncc1)N(C)C(=O)C(N)CCS(C)(=O)=O
InChIInChI=1S/C13H21N3O3S/c1-10(11-4-7-15-8-5-11)16(2)13(17)12(14)6-9-20(3,18)19/h4-5,7-8,10,12H,6,9,14H2,1-3H3
InChIKeyXKQXXDBASWXKRH-UHFFFAOYSA-N
XLogP0.36
TPSA93.36 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.40
LogP ≤ 50.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-amino-N-[1-(4-chlorophenyl)ethyl]-N-methyl-4-methylsulfonylbutanamide
CID 60938421
(2S)-2-amino-N-methyl-N-(1-pyridin-4-ylethyl)hexanamide
CID 113357165
2-amino-N-methyl-N-(1-pyridin-4-ylethyl)propanamide
CID 60964247
(2R)-2-amino-N-methyl-N-(1-pyridin-4-ylethyl)propanamide;hydrochloride
CID 120872784
2-amino-N,3-dimethyl-N-(1-pyridin-4-ylethyl)pentanamide
CID 54874148
(2S)-2-amino-N,3,3-trimethyl-N-(1-pyridin-4-ylethyl)butanamide
CID 61163259
(2S)-2-amino-N-methyl-N-[(1S)-1-(4-methylsulfonylphenyl)ethyl]pentanamide
CID 124682679
2-(aminomethyl)-N-methyl-N-(1-pyridin-4-ylethyl)butanamide
CID 65227260
2-[(2-amino-4-methylsulfonylbutanoyl)-methylamino]propanoic acid
CID 62638917
3-amino-N-methyl-N-(1-pyridin-4-ylethyl)propanamide
CID 60962964
2-amino-N-(1-methoxypropan-2-yl)-N-methyl-4-methylsulfonylbutanamide
CID 60947484
2-amino-N-methyl-N-(1-phenylethyl)pentanamide;hydrochloride
CID 119271101

Frequently Asked Questions

What is the IUPAC name of 2-amino-N-methyl-4-methylsulfonyl-N-(1-pyridin-4-ylethyl)butanamide?
The IUPAC name of 2-amino-N-methyl-4-methylsulfonyl-N-(1-pyridin-4-ylethyl)butanamide (CID 60962966) is 2-amino-N-methyl-4-methylsulfonyl-N-(1-pyridin-4-ylethyl)butanamide.
What is the SMILES notation for 2-amino-N-methyl-4-methylsulfonyl-N-(1-pyridin-4-ylethyl)butanamide?
The canonical SMILES for 2-amino-N-methyl-4-methylsulfonyl-N-(1-pyridin-4-ylethyl)butanamide is CC(c1ccncc1)N(C)C(=O)C(N)CCS(C)(=O)=O.
What is the InChIKey of 2-amino-N-methyl-4-methylsulfonyl-N-(1-pyridin-4-ylethyl)butanamide?
The InChIKey is XKQXXDBASWXKRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21N3O3S/c1-10(11-4-7-15-8-5-11)16(2)13(17)12(14)6-9-20(3,18)19/h4-5,7-8,10,12H,6,9,14H2,1-3H3.
What are the key properties of 2-amino-N-methyl-4-methylsulfonyl-N-(1-pyridin-4-ylethyl)butanamide?
2-amino-N-methyl-4-methylsulfonyl-N-(1-pyridin-4-ylethyl)butanamide has a molecular weight of 299.40 g/mol, XLogP of 0.36, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-N-methyl-4-methylsulfonyl-N-(1-pyridin-4-ylethyl)butanamide is sourced from PubChem (CID 60962966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).