2-amino-N-[2-(3-bromophenoxy)propyl]-4-methylsulfonylbutanamide

C14H21BrN2O4S — CID 119957614

IUPAC2-amino-N-[2-(3-bromophenoxy)propyl]-4-methylsulfonylbutanamide
SMILESCC(CNC(=O)C(N)CCS(C)(=O)=O)Oc1cccc(Br)c1
InChIInChI=1S/C14H21BrN2O4S/c1-10(21-12-5-3-4-11(15)8-12)9-17-14(18)13(16)6-7-22(2,19)20/h3-5,8,10,13H,6-7,9,16H2,1-2H3,(H,17,18)
InChIKeyMOGAUWNPNDZRIY-UHFFFAOYSA-N
MW393.30 g/mol
LogP1.09
Rot. Bonds8

About 2-amino-N-[2-(3-bromophenoxy)propyl]-4-methylsulfonylbutanamide

2-amino-N-[2-(3-bromophenoxy)propyl]-4-methylsulfonylbutanamide (PubChem CID 119957614) has the molecular formula C14H21BrN2O4S and a molecular weight of 393.30 g/mol. Its IUPAC name is 2-amino-N-[2-(3-bromophenoxy)propyl]-4-methylsulfonylbutanamide.

Molecular Properties

Compound Name2-amino-N-[2-(3-bromophenoxy)propyl]-4-methylsulfonylbutanamide
PubChem CID119957614
Molecular FormulaC14H21BrN2O4S
Molecular Weight393.30 g/mol
Exact Mass392.04
IUPAC Name2-amino-N-[2-(3-bromophenoxy)propyl]-4-methylsulfonylbutanamide
SMILESCC(CNC(=O)C(N)CCS(C)(=O)=O)Oc1cccc(Br)c1
InChIInChI=1S/C14H21BrN2O4S/c1-10(21-12-5-3-4-11(15)8-12)9-17-14(18)13(16)6-7-22(2,19)20/h3-5,8,10,13H,6-7,9,16H2,1-2H3,(H,17,18)
InChIKeyMOGAUWNPNDZRIY-UHFFFAOYSA-N
XLogP1.09
TPSA98.49 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.30
LogP ≤ 51.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-amino-N-[2-(3-bromophenoxy)propyl]pentanamide;hydrochloride
CID 119335567
2-amino-N-[2-(4-methylphenoxy)propyl]-4-methylsulfonylbutanamide
CID 119956607
3-amino-N-[2-(3-bromophenoxy)propyl]butanamide
CID 119804606
2-acetamido-N-[2-(3-bromophenoxy)propyl]propanamide
CID 71993930
2-amino-N-(2-methoxypropyl)-4-methylsulfonylbutanamide
CID 102694855
2-amino-N-[1-(3-bromophenyl)propan-2-yl]-4-methylsulfonylbutanamide
CID 119956822
(2S)-2-amino-N-[2-(3-methylphenoxy)propyl]-4-methylsulfanylbutanamide;hydrochloride
CID 119335742
(2S)-2-amino-N-[2-(3-fluorophenoxy)propyl]-4-methylsulfanylbutanamide
CID 119335650
2-amino-N-(2,2-diphenylethyl)-4-methylsulfonylbutanamide
CID 119956068
(2S)-2-amino-N-[2-(3-fluorophenoxy)propyl]-4-methylsulfanylbutanamide;hydrochloride
CID 119335649
(2S)-2-amino-N-[2-(3-chlorophenoxy)propyl]-4-methylsulfanylbutanamide;hydrochloride
CID 119336983
(2S)-2-amino-N-[2-(3-chlorophenoxy)propyl]-4-methylpentanamide;hydrochloride
CID 119807149

Frequently Asked Questions

What is the IUPAC name of 2-amino-N-[2-(3-bromophenoxy)propyl]-4-methylsulfonylbutanamide?
The IUPAC name of 2-amino-N-[2-(3-bromophenoxy)propyl]-4-methylsulfonylbutanamide (CID 119957614) is 2-amino-N-[2-(3-bromophenoxy)propyl]-4-methylsulfonylbutanamide.
What is the SMILES notation for 2-amino-N-[2-(3-bromophenoxy)propyl]-4-methylsulfonylbutanamide?
The canonical SMILES for 2-amino-N-[2-(3-bromophenoxy)propyl]-4-methylsulfonylbutanamide is CC(CNC(=O)C(N)CCS(C)(=O)=O)Oc1cccc(Br)c1.
What is the InChIKey of 2-amino-N-[2-(3-bromophenoxy)propyl]-4-methylsulfonylbutanamide?
The InChIKey is MOGAUWNPNDZRIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21BrN2O4S/c1-10(21-12-5-3-4-11(15)8-12)9-17-14(18)13(16)6-7-22(2,19)20/h3-5,8,10,13H,6-7,9,16H2,1-2H3,(H,17,18).
What are the key properties of 2-amino-N-[2-(3-bromophenoxy)propyl]-4-methylsulfonylbutanamide?
2-amino-N-[2-(3-bromophenoxy)propyl]-4-methylsulfonylbutanamide has a molecular weight of 393.30 g/mol, XLogP of 1.09, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-N-[2-(3-bromophenoxy)propyl]-4-methylsulfonylbutanamide is sourced from PubChem (CID 119957614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).