3-(2-amino-4-bromophenyl)sulfinylpropanamide

C9H11BrN2O2S — CID 81186076

IUPAC3-(2-amino-4-bromophenyl)sulfinylpropanamide
SMILESNC(=O)CCS(=O)c1ccc(Br)cc1N
InChIInChI=1S/C9H11BrN2O2S/c10-6-1-2-8(7(11)5-6)15(14)4-3-9(12)13/h1-2,5H,3-4,11H2,(H2,12,13)
InChIKeyTWRAQCDDIOXMRM-UHFFFAOYSA-N
MW291.17 g/mol
LogP1.01
Rot. Bonds4

About 3-(2-amino-4-bromophenyl)sulfinylpropanamide

3-(2-amino-4-bromophenyl)sulfinylpropanamide (PubChem CID 81186076) has the molecular formula C9H11BrN2O2S and a molecular weight of 291.17 g/mol. Its IUPAC name is 3-(2-amino-4-bromophenyl)sulfinylpropanamide.

Molecular Properties

Compound Name3-(2-amino-4-bromophenyl)sulfinylpropanamide
PubChem CID81186076
Molecular FormulaC9H11BrN2O2S
Molecular Weight291.17 g/mol
Exact Mass289.97
IUPAC Name3-(2-amino-4-bromophenyl)sulfinylpropanamide
SMILESNC(=O)CCS(=O)c1ccc(Br)cc1N
InChIInChI=1S/C9H11BrN2O2S/c10-6-1-2-8(7(11)5-6)15(14)4-3-9(12)13/h1-2,5H,3-4,11H2,(H2,12,13)
InChIKeyTWRAQCDDIOXMRM-UHFFFAOYSA-N
XLogP1.01
TPSA86.18 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.17
LogP ≤ 51.01
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

2-(3-amino-3-oxopropyl)sulfinyl-4-bromobenzoic acid
CID 115382532
2-(2-amino-4-bromophenyl)sulfinyl-N-carbamoylacetamide
CID 81185948
5-bromo-2-hexylsulfinylaniline
CID 81185932
5-bromo-2-(3-methylsulfonylpropylsulfinyl)aniline
CID 81184724
5-bromo-2-(2-propoxyethylsulfinyl)aniline
CID 106459999
5-bromo-2-(2-propan-2-ylsulfonylethylsulfinyl)aniline
CID 106735705
5-bromo-2-[3-(2,2,2-trifluoroethoxy)propylsulfinyl]aniline
CID 81184558
3-(4-amino-3-methylphenyl)sulfinylpropanamide
CID 81182245
2-(2-amino-4-bromophenyl)sulfinyl-N-cyclopropyl-N-methylacetamide
CID 81184912
2-(2-amino-4-bromophenyl)sulfinyl-N-(cyclopropylmethyl)acetamide
CID 81185083
5-bromo-2-(oxan-4-ylmethylsulfinyl)aniline
CID 81185800
5-bromo-2-[(2-fluorophenyl)methylsulfinyl]aniline
CID 81186079

Frequently Asked Questions

What is the IUPAC name of 3-(2-amino-4-bromophenyl)sulfinylpropanamide?
The IUPAC name of 3-(2-amino-4-bromophenyl)sulfinylpropanamide (CID 81186076) is 3-(2-amino-4-bromophenyl)sulfinylpropanamide.
What is the SMILES notation for 3-(2-amino-4-bromophenyl)sulfinylpropanamide?
The canonical SMILES for 3-(2-amino-4-bromophenyl)sulfinylpropanamide is NC(=O)CCS(=O)c1ccc(Br)cc1N.
What is the InChIKey of 3-(2-amino-4-bromophenyl)sulfinylpropanamide?
The InChIKey is TWRAQCDDIOXMRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11BrN2O2S/c10-6-1-2-8(7(11)5-6)15(14)4-3-9(12)13/h1-2,5H,3-4,11H2,(H2,12,13).
What are the key properties of 3-(2-amino-4-bromophenyl)sulfinylpropanamide?
3-(2-amino-4-bromophenyl)sulfinylpropanamide has a molecular weight of 291.17 g/mol, XLogP of 1.01, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-amino-4-bromophenyl)sulfinylpropanamide is sourced from PubChem (CID 81186076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).