2-(2-amino-5-bromophenyl)sulfinyl-N-butylacetamide

C12H17BrN2O2S — CID 81207148

IUPAC2-(2-amino-5-bromophenyl)sulfinyl-N-butylacetamide
SMILESCCCCNC(=O)CS(=O)c1cc(Br)ccc1N
InChIInChI=1S/C12H17BrN2O2S/c1-2-3-6-15-12(16)8-18(17)11-7-9(13)4-5-10(11)14/h4-5,7H,2-3,6,8,14H2,1H3,(H,15,16)
InChIKeyJKOPQAYHEBGDSR-UHFFFAOYSA-N
MW333.25 g/mol
LogP2.06
Rot. Bonds6

About 2-(2-amino-5-bromophenyl)sulfinyl-N-butylacetamide

2-(2-amino-5-bromophenyl)sulfinyl-N-butylacetamide (PubChem CID 81207148) has the molecular formula C12H17BrN2O2S and a molecular weight of 333.25 g/mol. Its IUPAC name is 2-(2-amino-5-bromophenyl)sulfinyl-N-butylacetamide.

Molecular Properties

Compound Name2-(2-amino-5-bromophenyl)sulfinyl-N-butylacetamide
PubChem CID81207148
Molecular FormulaC12H17BrN2O2S
Molecular Weight333.25 g/mol
Exact Mass332.02
IUPAC Name2-(2-amino-5-bromophenyl)sulfinyl-N-butylacetamide
SMILESCCCCNC(=O)CS(=O)c1cc(Br)ccc1N
InChIInChI=1S/C12H17BrN2O2S/c1-2-3-6-15-12(16)8-18(17)11-7-9(13)4-5-10(11)14/h4-5,7H,2-3,6,8,14H2,1H3,(H,15,16)
InChIKeyJKOPQAYHEBGDSR-UHFFFAOYSA-N
XLogP2.06
TPSA72.19 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.25
LogP ≤ 52.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 2-(2-amino-5-bromophenyl)sulfinyl-N-butylacetamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-bromo-2-[2-(butylamino)-2-oxoethyl]sulfinylbenzoic acid
CID 115382471
2-(2-amino-4-bromophenyl)sulfinyl-N-(3-methoxypropyl)acetamide
CID 81184227
2-(2-amino-5-bromophenyl)sulfinyl-N-cyclopropylacetamide
CID 81207741
[2-(butylamino)-2-oxoethyl] 2-amino-5-bromobenzoate
CID 7149205
[2-oxo-2-(pentylamino)ethyl] 2-amino-5-bromobenzoate
CID 8808804
4-bromo-2-(2-ethylhexylsulfinyl)aniline
CID 81207399
1-(2-amino-4-bromophenyl)-3-butyl-1-methylurea
CID 114088438
2-(2-amino-5-fluorophenyl)sulfinyl-N-(3-methylbutyl)acetamide
CID 81182738
2-(2-amino-4-bromophenyl)sulfinyl-N-(cyclopropylmethyl)acetamide
CID 81185083
2-(2-amino-4-bromophenyl)sulfinyl-N-carbamoylacetamide
CID 81185948
2-(5-amino-2-chlorophenyl)sulfinyl-N-propylacetamide
CID 81201988
4-bromo-2-(2-methylpropylsulfinyl)aniline
CID 81206911

Frequently Asked Questions

What is the IUPAC name of 2-(2-amino-5-bromophenyl)sulfinyl-N-butylacetamide?
The IUPAC name of 2-(2-amino-5-bromophenyl)sulfinyl-N-butylacetamide (CID 81207148) is 2-(2-amino-5-bromophenyl)sulfinyl-N-butylacetamide.
What is the SMILES notation for 2-(2-amino-5-bromophenyl)sulfinyl-N-butylacetamide?
The canonical SMILES for 2-(2-amino-5-bromophenyl)sulfinyl-N-butylacetamide is CCCCNC(=O)CS(=O)c1cc(Br)ccc1N.
What is the InChIKey of 2-(2-amino-5-bromophenyl)sulfinyl-N-butylacetamide?
The InChIKey is JKOPQAYHEBGDSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17BrN2O2S/c1-2-3-6-15-12(16)8-18(17)11-7-9(13)4-5-10(11)14/h4-5,7H,2-3,6,8,14H2,1H3,(H,15,16).
What are the key properties of 2-(2-amino-5-bromophenyl)sulfinyl-N-butylacetamide?
2-(2-amino-5-bromophenyl)sulfinyl-N-butylacetamide has a molecular weight of 333.25 g/mol, XLogP of 2.06, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-amino-5-bromophenyl)sulfinyl-N-butylacetamide is sourced from PubChem (CID 81207148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).