(2S)-N-[2-(4-bromoanilino)-2-oxoethyl]-2-[(2-fluorophenyl)sulfonylamino]propanamide

C17H17BrFN3O4S — CID 55959790

IUPAC(2S)-N-[2-(4-bromoanilino)-2-oxoethyl]-2-[(2-fluorophenyl)sulfonylamino]propanamide
SMILESC[C@H](NS(=O)(=O)c1ccccc1F)C(=O)NCC(=O)Nc1ccc(Br)cc1
InChIInChI=1S/C17H17BrFN3O4S/c1-11(22-27(25,26)15-5-3-2-4-14(15)19)17(24)20-10-16(23)21-13-8-6-12(18)7-9-13/h2-9,11,22H,10H2,1H3,(H,20,24)(H,21,23)/t11-/m0/s1
InChIKeyABLUASKGXITIBQ-NSHDSACASA-N
MW458.31 g/mol
LogP2.01
Rot. Bonds7

About (2S)-N-[2-(4-bromoanilino)-2-oxoethyl]-2-[(2-fluorophenyl)sulfonylamino]propanamide

(2S)-N-[2-(4-bromoanilino)-2-oxoethyl]-2-[(2-fluorophenyl)sulfonylamino]propanamide (PubChem CID 55959790) has the molecular formula C17H17BrFN3O4S and a molecular weight of 458.31 g/mol. Its IUPAC name is (2S)-N-[2-(4-bromoanilino)-2-oxoethyl]-2-[(2-fluorophenyl)sulfonylamino]propanamide.

Molecular Properties

Compound Name(2S)-N-[2-(4-bromoanilino)-2-oxoethyl]-2-[(2-fluorophenyl)sulfonylamino]propanamide
PubChem CID55959790
Molecular FormulaC17H17BrFN3O4S
Molecular Weight458.31 g/mol
Exact Mass457.01
IUPAC Name(2S)-N-[2-(4-bromoanilino)-2-oxoethyl]-2-[(2-fluorophenyl)sulfonylamino]propanamide
SMILESC[C@H](NS(=O)(=O)c1ccccc1F)C(=O)NCC(=O)Nc1ccc(Br)cc1
InChIInChI=1S/C17H17BrFN3O4S/c1-11(22-27(25,26)15-5-3-2-4-14(15)19)17(24)20-10-16(23)21-13-8-6-12(18)7-9-13/h2-9,11,22H,10H2,1H3,(H,20,24)(H,21,23)/t11-/m0/s1
InChIKeyABLUASKGXITIBQ-NSHDSACASA-N
XLogP2.01
TPSA104.37 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.31
LogP ≤ 52.01
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

(2S)-N-[2-(2-ethylanilino)-2-oxoethyl]-2-[(2-fluorophenyl)sulfonylamino]propanamide
CID 24543911
2-[2-[(2-fluorophenyl)sulfonylamino]propanoylamino]acetic acid
CID 119350026
[2-(4-acetamidoanilino)-2-oxoethyl] (2S)-2-[(2-fluorophenyl)sulfonylamino]propanoate
CID 2551031
(2S)-N-[(5-bromothiophen-2-yl)methyl]-2-[(2-fluorophenyl)sulfonylamino]propanamide
CID 32777538
[2-(4-methoxyanilino)-2-oxoethyl] (2S)-2-[(2-fluorophenyl)sulfonylamino]propanoate
CID 8849406
2-fluoro-N-[(2S)-1-[2-(3-methylbutanoyl)hydrazinyl]-1-oxopropan-2-yl]benzenesulfonamide
CID 24554553
2-fluoro-N-[(2R)-1-oxo-1-[2-(2-phenylacetyl)hydrazinyl]propan-2-yl]benzenesulfonamide
CID 25484811
(2S)-2-[(2-fluorophenyl)sulfonylamino]-3-phenyl-N-[4-(propanoylamino)phenyl]propanamide
CID 55971747
(2R)-2-[(4-bromophenyl)sulfonylamino]-N-phenylpropanamide
CID 1296182
(2S)-N-[2-(dimethylamino)-3-phenylpropyl]-2-[(2-fluorophenyl)sulfonylamino]propanamide
CID 55934836
[2-(4-fluoroanilino)-2-oxoethyl] 2-[(2-fluorophenyl)sulfonylamino]-3-methylbutanoate
CID 55324414
(2S)-2-[(2-fluorophenyl)sulfonylamino]-N-(1-phenylethyl)propanamide
CID 24539850

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[2-(4-bromoanilino)-2-oxoethyl]-2-[(2-fluorophenyl)sulfonylamino]propanamide?
The IUPAC name of (2S)-N-[2-(4-bromoanilino)-2-oxoethyl]-2-[(2-fluorophenyl)sulfonylamino]propanamide (CID 55959790) is (2S)-N-[2-(4-bromoanilino)-2-oxoethyl]-2-[(2-fluorophenyl)sulfonylamino]propanamide.
What is the SMILES notation for (2S)-N-[2-(4-bromoanilino)-2-oxoethyl]-2-[(2-fluorophenyl)sulfonylamino]propanamide?
The canonical SMILES for (2S)-N-[2-(4-bromoanilino)-2-oxoethyl]-2-[(2-fluorophenyl)sulfonylamino]propanamide is C[C@H](NS(=O)(=O)c1ccccc1F)C(=O)NCC(=O)Nc1ccc(Br)cc1.
What is the InChIKey of (2S)-N-[2-(4-bromoanilino)-2-oxoethyl]-2-[(2-fluorophenyl)sulfonylamino]propanamide?
The InChIKey is ABLUASKGXITIBQ-NSHDSACASA-N. The full InChI is InChI=1S/C17H17BrFN3O4S/c1-11(22-27(25,26)15-5-3-2-4-14(15)19)17(24)20-10-16(23)21-13-8-6-12(18)7-9-13/h2-9,11,22H,10H2,1H3,(H,20,24)(H,21,23)/t11-/m0/s1.
What are the key properties of (2S)-N-[2-(4-bromoanilino)-2-oxoethyl]-2-[(2-fluorophenyl)sulfonylamino]propanamide?
(2S)-N-[2-(4-bromoanilino)-2-oxoethyl]-2-[(2-fluorophenyl)sulfonylamino]propanamide has a molecular weight of 458.31 g/mol, XLogP of 2.01, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[2-(4-bromoanilino)-2-oxoethyl]-2-[(2-fluorophenyl)sulfonylamino]propanamide is sourced from PubChem (CID 55959790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).