2-amino-N-[1-(2-chloro-4-fluorophenyl)ethyl]-4-methylsulfonylbutanamide

C13H18ClFN2O3S — CID 119957538

IUPAC2-amino-N-[1-(2-chloro-4-fluorophenyl)ethyl]-4-methylsulfonylbutanamide
SMILESCC(NC(=O)C(N)CCS(C)(=O)=O)c1ccc(F)cc1Cl
InChIInChI=1S/C13H18ClFN2O3S/c1-8(10-4-3-9(15)7-11(10)14)17-13(18)12(16)5-6-21(2,19)20/h3-4,7-8,12H,5-6,16H2,1-2H3,(H,17,18)
InChIKeyHDHSXOXLOYANPN-UHFFFAOYSA-N
MW336.82 g/mol
LogP1.42
Rot. Bonds6

About 2-amino-N-[1-(2-chloro-4-fluorophenyl)ethyl]-4-methylsulfonylbutanamide

2-amino-N-[1-(2-chloro-4-fluorophenyl)ethyl]-4-methylsulfonylbutanamide (PubChem CID 119957538) has the molecular formula C13H18ClFN2O3S and a molecular weight of 336.82 g/mol. Its IUPAC name is 2-amino-N-[1-(2-chloro-4-fluorophenyl)ethyl]-4-methylsulfonylbutanamide.

Molecular Properties

Compound Name2-amino-N-[1-(2-chloro-4-fluorophenyl)ethyl]-4-methylsulfonylbutanamide
PubChem CID119957538
Molecular FormulaC13H18ClFN2O3S
Molecular Weight336.82 g/mol
Exact Mass336.07
IUPAC Name2-amino-N-[1-(2-chloro-4-fluorophenyl)ethyl]-4-methylsulfonylbutanamide
SMILESCC(NC(=O)C(N)CCS(C)(=O)=O)c1ccc(F)cc1Cl
InChIInChI=1S/C13H18ClFN2O3S/c1-8(10-4-3-9(15)7-11(10)14)17-13(18)12(16)5-6-21(2,19)20/h3-4,7-8,12H,5-6,16H2,1-2H3,(H,17,18)
InChIKeyHDHSXOXLOYANPN-UHFFFAOYSA-N
XLogP1.42
TPSA89.26 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.82
LogP ≤ 51.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-amino-N-[1-(4-fluorophenyl)ethyl]-4-methylsulfonylbutanamide
CID 61249769
1-(2-chloro-4-fluorophenyl)-3-methylsulfonylpropan-1-amine
CID 62944368
2-amino-N-[1-(3,4-dichlorophenyl)ethyl]-4-methylsulfonylbutanamide
CID 61249265
2-amino-N-(2-chloro-5-fluorophenyl)-4-methylsulfonylbutanamide
CID 103827501
1-(2-chloro-4-fluorophenyl)-N-methyl-3-methylsulfonylpropan-1-amine
CID 55152422
(2S)-2-amino-N-[1-(2,4-difluorophenyl)ethyl]butanamide;hydrochloride
CID 119269517
(2S)-2-amino-N-[(1R)-1-(2,4-dichlorophenyl)ethyl]hexanamide
CID 93339949
2-amino-4-methylsulfonyl-N-(1-phenylethyl)butanamide
CID 24699634
2-amino-N-[1-(2,5-difluorophenyl)ethyl]pentanamide
CID 43699624
N-[(1R)-1-(2-chloro-4-fluorophenyl)ethyl]methanesulfonamide
CID 95632056
(2S)-2-amino-N-[1-(2,5-difluorophenyl)ethyl]butanamide
CID 79025345
4-amino-N-[1-(2-chloro-4-fluorophenyl)ethyl]butanamide
CID 119330269

Frequently Asked Questions

What is the IUPAC name of 2-amino-N-[1-(2-chloro-4-fluorophenyl)ethyl]-4-methylsulfonylbutanamide?
The IUPAC name of 2-amino-N-[1-(2-chloro-4-fluorophenyl)ethyl]-4-methylsulfonylbutanamide (CID 119957538) is 2-amino-N-[1-(2-chloro-4-fluorophenyl)ethyl]-4-methylsulfonylbutanamide.
What is the SMILES notation for 2-amino-N-[1-(2-chloro-4-fluorophenyl)ethyl]-4-methylsulfonylbutanamide?
The canonical SMILES for 2-amino-N-[1-(2-chloro-4-fluorophenyl)ethyl]-4-methylsulfonylbutanamide is CC(NC(=O)C(N)CCS(C)(=O)=O)c1ccc(F)cc1Cl.
What is the InChIKey of 2-amino-N-[1-(2-chloro-4-fluorophenyl)ethyl]-4-methylsulfonylbutanamide?
The InChIKey is HDHSXOXLOYANPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18ClFN2O3S/c1-8(10-4-3-9(15)7-11(10)14)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-(2-chloro-4-fluorophenyl)ethyl]-4-methylsulfonylbutanamide?
2-amino-N-[1-(2-chloro-4-fluorophenyl)ethyl]-4-methylsulfonylbutanamide has a molecular weight of 336.82 g/mol, XLogP of 1.42, 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-(2-chloro-4-fluorophenyl)ethyl]-4-methylsulfonylbutanamide is sourced from PubChem (CID 119957538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).