2-amino-5-(3-bromophenyl)sulfanyl-2-methylpentanamide

C12H17BrN2OS — CID 55120254

IUPAC2-amino-5-(3-bromophenyl)sulfanyl-2-methylpentanamide
SMILESCC(N)(CCCSc1cccc(Br)c1)C(N)=O
InChIInChI=1S/C12H17BrN2OS/c1-12(15,11(14)16)6-3-7-17-10-5-2-4-9(13)8-10/h2,4-5,8H,3,6-7,15H2,1H3,(H2,14,16)
InChIKeySNKQCGQSYSGJBZ-UHFFFAOYSA-N
MW317.25 g/mol
LogP2.52
Rot. Bonds6

About 2-amino-5-(3-bromophenyl)sulfanyl-2-methylpentanamide

2-amino-5-(3-bromophenyl)sulfanyl-2-methylpentanamide (PubChem CID 55120254) has the molecular formula C12H17BrN2OS and a molecular weight of 317.25 g/mol. Its IUPAC name is 2-amino-5-(3-bromophenyl)sulfanyl-2-methylpentanamide.

Molecular Properties

Compound Name2-amino-5-(3-bromophenyl)sulfanyl-2-methylpentanamide
PubChem CID55120254
Molecular FormulaC12H17BrN2OS
Molecular Weight317.25 g/mol
Exact Mass316.02
IUPAC Name2-amino-5-(3-bromophenyl)sulfanyl-2-methylpentanamide
SMILESCC(N)(CCCSc1cccc(Br)c1)C(N)=O
InChIInChI=1S/C12H17BrN2OS/c1-12(15,11(14)16)6-3-7-17-10-5-2-4-9(13)8-10/h2,4-5,8H,3,6-7,15H2,1H3,(H2,14,16)
InChIKeySNKQCGQSYSGJBZ-UHFFFAOYSA-N
XLogP2.52
TPSA69.11 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.25
LogP ≤ 52.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-amino-5-(3-bromophenyl)sulfanyl-2-methylpentanamide?
The IUPAC name of 2-amino-5-(3-bromophenyl)sulfanyl-2-methylpentanamide (CID 55120254) is 2-amino-5-(3-bromophenyl)sulfanyl-2-methylpentanamide.
What is the SMILES notation for 2-amino-5-(3-bromophenyl)sulfanyl-2-methylpentanamide?
The canonical SMILES for 2-amino-5-(3-bromophenyl)sulfanyl-2-methylpentanamide is CC(N)(CCCSc1cccc(Br)c1)C(N)=O.
What is the InChIKey of 2-amino-5-(3-bromophenyl)sulfanyl-2-methylpentanamide?
The InChIKey is SNKQCGQSYSGJBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17BrN2OS/c1-12(15,11(14)16)6-3-7-17-10-5-2-4-9(13)8-10/h2,4-5,8H,3,6-7,15H2,1H3,(H2,14,16).
What are the key properties of 2-amino-5-(3-bromophenyl)sulfanyl-2-methylpentanamide?
2-amino-5-(3-bromophenyl)sulfanyl-2-methylpentanamide has a molecular weight of 317.25 g/mol, XLogP of 2.52, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-5-(3-bromophenyl)sulfanyl-2-methylpentanamide is sourced from PubChem (CID 55120254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).