2-amino-N-[1-(3,4-dichlorophenyl)ethyl]-4-methylsulfonylbutanamide

C13H18Cl2N2O3S — CID 61249265

IUPAC2-amino-N-[1-(3,4-dichlorophenyl)ethyl]-4-methylsulfonylbutanamide
SMILESCC(NC(=O)C(N)CCS(C)(=O)=O)c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C13H18Cl2N2O3S/c1-8(9-3-4-10(14)11(15)7-9)17-13(18)12(16)5-6-21(2,19)20/h3-4,7-8,12H,5-6,16H2,1-2H3,(H,17,18)
InChIKeyKGFWSBQMXVRVJD-UHFFFAOYSA-N
MW353.27 g/mol
LogP1.93
Rot. Bonds6

About 2-amino-N-[1-(3,4-dichlorophenyl)ethyl]-4-methylsulfonylbutanamide

2-amino-N-[1-(3,4-dichlorophenyl)ethyl]-4-methylsulfonylbutanamide (PubChem CID 61249265) has the molecular formula C13H18Cl2N2O3S and a molecular weight of 353.27 g/mol. Its IUPAC name is 2-amino-N-[1-(3,4-dichlorophenyl)ethyl]-4-methylsulfonylbutanamide.

Molecular Properties

Compound Name2-amino-N-[1-(3,4-dichlorophenyl)ethyl]-4-methylsulfonylbutanamide
PubChem CID61249265
Molecular FormulaC13H18Cl2N2O3S
Molecular Weight353.27 g/mol
Exact Mass352.04
IUPAC Name2-amino-N-[1-(3,4-dichlorophenyl)ethyl]-4-methylsulfonylbutanamide
SMILESCC(NC(=O)C(N)CCS(C)(=O)=O)c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C13H18Cl2N2O3S/c1-8(9-3-4-10(14)11(15)7-9)17-13(18)12(16)5-6-21(2,19)20/h3-4,7-8,12H,5-6,16H2,1-2H3,(H,17,18)
InChIKeyKGFWSBQMXVRVJD-UHFFFAOYSA-N
XLogP1.93
TPSA89.26 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.27
LogP ≤ 51.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(2R)-2-amino-N-[1-(3,4-dichlorophenyl)ethyl]pentanamide
CID 103794045
2-amino-N-[1-(3,4-dichlorophenyl)ethyl]pentanamide
CID 61249825
3-amino-4-[1-(3,4-dichlorophenyl)ethylamino]-4-oxobutanoic acid
CID 64896143
2-amino-N-[1-(4-fluorophenyl)ethyl]-4-methylsulfonylbutanamide
CID 61249769
2-amino-4-methylsulfonyl-N-(1-phenylethyl)butanamide
CID 24699634
2-amino-N-[(1S)-1-(4-methoxyphenyl)ethyl]-4-methylsulfonylbutanamide
CID 81368689
2-amino-N-[1-(2-chloro-4-fluorophenyl)ethyl]-4-methylsulfonylbutanamide
CID 119957538
4-amino-N-[1-(3,4-dichlorophenyl)ethyl]-2-methylbutanamide
CID 80543571
3-amino-N-[1-(3,4-dichlorophenyl)ethyl]-2-methylpropanamide
CID 62669661
2-amino-4-methylsulfonyl-N-(2,4,5-trichlorophenyl)butanamide
CID 43097188
2-amino-4-methylsulfonyl-N-[1-(1H-1,2,4-triazol-5-yl)ethyl]butanamide
CID 103827821
(2S)-2-amino-N-[1-(4-methylsulfonylphenyl)ethyl]pentanamide
CID 107569368

Frequently Asked Questions

What is the IUPAC name of 2-amino-N-[1-(3,4-dichlorophenyl)ethyl]-4-methylsulfonylbutanamide?
The IUPAC name of 2-amino-N-[1-(3,4-dichlorophenyl)ethyl]-4-methylsulfonylbutanamide (CID 61249265) is 2-amino-N-[1-(3,4-dichlorophenyl)ethyl]-4-methylsulfonylbutanamide.
What is the SMILES notation for 2-amino-N-[1-(3,4-dichlorophenyl)ethyl]-4-methylsulfonylbutanamide?
The canonical SMILES for 2-amino-N-[1-(3,4-dichlorophenyl)ethyl]-4-methylsulfonylbutanamide is CC(NC(=O)C(N)CCS(C)(=O)=O)c1ccc(Cl)c(Cl)c1.
What is the InChIKey of 2-amino-N-[1-(3,4-dichlorophenyl)ethyl]-4-methylsulfonylbutanamide?
The InChIKey is KGFWSBQMXVRVJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18Cl2N2O3S/c1-8(9-3-4-10(14)11(15)7-9)17-13(18)12(16)5-6-21(2,19)20/h3-4,7-8,12H,5-6,16H2,1-2H3,(H,17,18).
What are the key properties of 2-amino-N-[1-(3,4-dichlorophenyl)ethyl]-4-methylsulfonylbutanamide?
2-amino-N-[1-(3,4-dichlorophenyl)ethyl]-4-methylsulfonylbutanamide has a molecular weight of 353.27 g/mol, XLogP of 1.93, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-N-[1-(3,4-dichlorophenyl)ethyl]-4-methylsulfonylbutanamide is sourced from PubChem (CID 61249265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).