4-(4-amino-2-bromophenyl)sulfinyl-N-methylbutanamide

C11H15BrN2O2S — CID 82834836

IUPAC4-(4-amino-2-bromophenyl)sulfinyl-N-methylbutanamide
SMILESCNC(=O)CCCS(=O)c1ccc(N)cc1Br
InChIInChI=1S/C11H15BrN2O2S/c1-14-11(15)3-2-6-17(16)10-5-4-8(13)7-9(10)12/h4-5,7H,2-3,6,13H2,1H3,(H,14,15)
InChIKeyAGJUNAQRNZLFNH-UHFFFAOYSA-N
MW319.22 g/mol
LogP1.67
Rot. Bonds5

About 4-(4-amino-2-bromophenyl)sulfinyl-N-methylbutanamide

4-(4-amino-2-bromophenyl)sulfinyl-N-methylbutanamide (PubChem CID 82834836) has the molecular formula C11H15BrN2O2S and a molecular weight of 319.22 g/mol. Its IUPAC name is 4-(4-amino-2-bromophenyl)sulfinyl-N-methylbutanamide.

Molecular Properties

Compound Name4-(4-amino-2-bromophenyl)sulfinyl-N-methylbutanamide
PubChem CID82834836
Molecular FormulaC11H15BrN2O2S
Molecular Weight319.22 g/mol
Exact Mass318.00
IUPAC Name4-(4-amino-2-bromophenyl)sulfinyl-N-methylbutanamide
SMILESCNC(=O)CCCS(=O)c1ccc(N)cc1Br
InChIInChI=1S/C11H15BrN2O2S/c1-14-11(15)3-2-6-17(16)10-5-4-8(13)7-9(10)12/h4-5,7H,2-3,6,13H2,1H3,(H,14,15)
InChIKeyAGJUNAQRNZLFNH-UHFFFAOYSA-N
XLogP1.67
TPSA72.19 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.22
LogP ≤ 51.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-bromo-4-(4,4-dimethylpentylsulfinyl)aniline
CID 114210698
4-(4-amino-2,6-difluorophenyl)sulfinyl-N-methylbutanamide
CID 63891036
2-(4-amino-2-bromophenyl)sulfinyl-N-propan-2-ylacetamide
CID 82833724
3-bromo-4-(3-methylbutylsulfinyl)aniline
CID 82834011
2-(4-amino-2-bromophenyl)sulfinyl-N-carbamoylacetamide
CID 82835026
3-bromo-4-[2-(2-methoxyethoxy)ethylsulfinyl]aniline
CID 82841925
2-(4-amino-2-bromophenyl)sulfinyl-N-(4-methylphenyl)acetamide
CID 82839190
3-bromo-4-[2-(diethylamino)ethylsulfinyl]aniline
CID 82834840
6-(4-amino-2-bromophenyl)sulfinyl-2,2-dimethylhexanenitrile
CID 106714904
4-(4-amino-2-fluorophenyl)sulfinyl-N,N-dimethylbutanamide
CID 81193147
2-(4-amino-2-bromophenyl)sulfinyl-N-(cyclopropylmethyl)acetamide
CID 82833615
2-(4-amino-2-bromophenyl)sulfinyl-N-cyclopentylacetamide
CID 82833917

Frequently Asked Questions

What is the IUPAC name of 4-(4-amino-2-bromophenyl)sulfinyl-N-methylbutanamide?
The IUPAC name of 4-(4-amino-2-bromophenyl)sulfinyl-N-methylbutanamide (CID 82834836) is 4-(4-amino-2-bromophenyl)sulfinyl-N-methylbutanamide.
What is the SMILES notation for 4-(4-amino-2-bromophenyl)sulfinyl-N-methylbutanamide?
The canonical SMILES for 4-(4-amino-2-bromophenyl)sulfinyl-N-methylbutanamide is CNC(=O)CCCS(=O)c1ccc(N)cc1Br.
What is the InChIKey of 4-(4-amino-2-bromophenyl)sulfinyl-N-methylbutanamide?
The InChIKey is AGJUNAQRNZLFNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15BrN2O2S/c1-14-11(15)3-2-6-17(16)10-5-4-8(13)7-9(10)12/h4-5,7H,2-3,6,13H2,1H3,(H,14,15).
What are the key properties of 4-(4-amino-2-bromophenyl)sulfinyl-N-methylbutanamide?
4-(4-amino-2-bromophenyl)sulfinyl-N-methylbutanamide has a molecular weight of 319.22 g/mol, XLogP of 1.67, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-amino-2-bromophenyl)sulfinyl-N-methylbutanamide is sourced from PubChem (CID 82834836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).