2-amino-N-(3-bromophenyl)sulfinyl-4-methylpentanamide

C12H17BrN2O2S — CID 146353641

IUPAC2-amino-N-(3-bromophenyl)sulfinyl-4-methylpentanamide
SMILESCC(C)CC(N)C(=O)NS(=O)c1cccc(Br)c1
InChIInChI=1S/C12H17BrN2O2S/c1-8(2)6-11(14)12(16)15-18(17)10-5-3-4-9(13)7-10/h3-5,7-8,11H,6,14H2,1-2H3,(H,15,16)
InChIKeyARGAOUORMJKHSP-UHFFFAOYSA-N
MW333.25 g/mol
LogP1.96
Rot. Bonds5

About 2-amino-N-(3-bromophenyl)sulfinyl-4-methylpentanamide

2-amino-N-(3-bromophenyl)sulfinyl-4-methylpentanamide (PubChem CID 146353641) has the molecular formula C12H17BrN2O2S and a molecular weight of 333.25 g/mol. Its IUPAC name is 2-amino-N-(3-bromophenyl)sulfinyl-4-methylpentanamide.

Molecular Properties

Compound Name2-amino-N-(3-bromophenyl)sulfinyl-4-methylpentanamide
PubChem CID146353641
Molecular FormulaC12H17BrN2O2S
Molecular Weight333.25 g/mol
Exact Mass332.02
IUPAC Name2-amino-N-(3-bromophenyl)sulfinyl-4-methylpentanamide
SMILESCC(C)CC(N)C(=O)NS(=O)c1cccc(Br)c1
InChIInChI=1S/C12H17BrN2O2S/c1-8(2)6-11(14)12(16)15-18(17)10-5-3-4-9(13)7-10/h3-5,7-8,11H,6,14H2,1-2H3,(H,15,16)
InChIKeyARGAOUORMJKHSP-UHFFFAOYSA-N
XLogP1.96
TPSA72.19 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.25
LogP ≤ 51.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-amino-N-(3-bromophenyl)sulfinyl-4-methylpentanamide?
The IUPAC name of 2-amino-N-(3-bromophenyl)sulfinyl-4-methylpentanamide (CID 146353641) is 2-amino-N-(3-bromophenyl)sulfinyl-4-methylpentanamide.
What is the SMILES notation for 2-amino-N-(3-bromophenyl)sulfinyl-4-methylpentanamide?
The canonical SMILES for 2-amino-N-(3-bromophenyl)sulfinyl-4-methylpentanamide is CC(C)CC(N)C(=O)NS(=O)c1cccc(Br)c1.
What is the InChIKey of 2-amino-N-(3-bromophenyl)sulfinyl-4-methylpentanamide?
The InChIKey is ARGAOUORMJKHSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17BrN2O2S/c1-8(2)6-11(14)12(16)15-18(17)10-5-3-4-9(13)7-10/h3-5,7-8,11H,6,14H2,1-2H3,(H,15,16).
What are the key properties of 2-amino-N-(3-bromophenyl)sulfinyl-4-methylpentanamide?
2-amino-N-(3-bromophenyl)sulfinyl-4-methylpentanamide has a molecular weight of 333.25 g/mol, XLogP of 1.96, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-N-(3-bromophenyl)sulfinyl-4-methylpentanamide is sourced from PubChem (CID 146353641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).