2-amino-N-[1-(3-bromophenyl)propan-2-yl]-4-methylsulfonylbutanamide

C14H21BrN2O3S — CID 119956822

IUPAC2-amino-N-[1-(3-bromophenyl)propan-2-yl]-4-methylsulfonylbutanamide
SMILESCC(Cc1cccc(Br)c1)NC(=O)C(N)CCS(C)(=O)=O
InChIInChI=1S/C14H21BrN2O3S/c1-10(8-11-4-3-5-12(15)9-11)17-14(18)13(16)6-7-21(2,19)20/h3-5,9-10,13H,6-8,16H2,1-2H3,(H,17,18)
InChIKeyXPFKWXOHDHVZCZ-UHFFFAOYSA-N
MW377.30 g/mol
LogP1.26
Rot. Bonds7

About 2-amino-N-[1-(3-bromophenyl)propan-2-yl]-4-methylsulfonylbutanamide

2-amino-N-[1-(3-bromophenyl)propan-2-yl]-4-methylsulfonylbutanamide (PubChem CID 119956822) has the molecular formula C14H21BrN2O3S and a molecular weight of 377.30 g/mol. Its IUPAC name is 2-amino-N-[1-(3-bromophenyl)propan-2-yl]-4-methylsulfonylbutanamide.

Molecular Properties

Compound Name2-amino-N-[1-(3-bromophenyl)propan-2-yl]-4-methylsulfonylbutanamide
PubChem CID119956822
Molecular FormulaC14H21BrN2O3S
Molecular Weight377.30 g/mol
Exact Mass376.05
IUPAC Name2-amino-N-[1-(3-bromophenyl)propan-2-yl]-4-methylsulfonylbutanamide
SMILESCC(Cc1cccc(Br)c1)NC(=O)C(N)CCS(C)(=O)=O
InChIInChI=1S/C14H21BrN2O3S/c1-10(8-11-4-3-5-12(15)9-11)17-14(18)13(16)6-7-21(2,19)20/h3-5,9-10,13H,6-8,16H2,1-2H3,(H,17,18)
InChIKeyXPFKWXOHDHVZCZ-UHFFFAOYSA-N
XLogP1.26
TPSA89.26 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.30
LogP ≤ 51.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-[(2S)-1-aminopropan-2-yl]-2-[(3-bromophenyl)methyl]-4-methylsulfonylbutanamide
CID 120504505
2-amino-N-[(2R)-1-hydroxy-3-phenylpropan-2-yl]-4-methylsulfonylbutanamide
CID 107860995
N-(3-aminopropyl)-2-[(3-bromophenyl)methyl]-4-methylsulfonylbutanamide
CID 119407481
2-amino-N-[2-(3-bromophenoxy)propyl]-4-methylsulfonylbutanamide
CID 119957614
N-[1-(3-bromophenyl)propan-2-yl]-2-(methylamino)acetamide
CID 119740640
2-amino-N-[1-(3-chlorophenyl)propan-2-yl]butanamide
CID 43705773
(2S)-2,6-diamino-N-(1-phenylpropan-2-yl)hexanamide;methanesulfonic acid
CID 169442795
2-amino-N-(4-hydroxybutan-2-yl)-4-methylsulfonylbutanamide
CID 83178040
(2S)-2-amino-N-[1-(4-bromophenyl)propan-2-yl]butanamide
CID 79024112
2-amino-N-[1-(3-chlorophenyl)propan-2-yl]hexanamide
CID 60854385
(2S)-2-amino-N-(1-phenylpropan-2-yl)butanamide
CID 79022695
2-amino-N-[1-(3-chlorophenyl)propan-2-yl]-4-methoxybutanamide
CID 62473376

Frequently Asked Questions

What is the IUPAC name of 2-amino-N-[1-(3-bromophenyl)propan-2-yl]-4-methylsulfonylbutanamide?
The IUPAC name of 2-amino-N-[1-(3-bromophenyl)propan-2-yl]-4-methylsulfonylbutanamide (CID 119956822) is 2-amino-N-[1-(3-bromophenyl)propan-2-yl]-4-methylsulfonylbutanamide.
What is the SMILES notation for 2-amino-N-[1-(3-bromophenyl)propan-2-yl]-4-methylsulfonylbutanamide?
The canonical SMILES for 2-amino-N-[1-(3-bromophenyl)propan-2-yl]-4-methylsulfonylbutanamide is CC(Cc1cccc(Br)c1)NC(=O)C(N)CCS(C)(=O)=O.
What is the InChIKey of 2-amino-N-[1-(3-bromophenyl)propan-2-yl]-4-methylsulfonylbutanamide?
The InChIKey is XPFKWXOHDHVZCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21BrN2O3S/c1-10(8-11-4-3-5-12(15)9-11)17-14(18)13(16)6-7-21(2,19)20/h3-5,9-10,13H,6-8,16H2,1-2H3,(H,17,18).
What are the key properties of 2-amino-N-[1-(3-bromophenyl)propan-2-yl]-4-methylsulfonylbutanamide?
2-amino-N-[1-(3-bromophenyl)propan-2-yl]-4-methylsulfonylbutanamide has a molecular weight of 377.30 g/mol, XLogP of 1.26, 7 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-bromophenyl)propan-2-yl]-4-methylsulfonylbutanamide is sourced from PubChem (CID 119956822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).