4-bromo-N-[(2S)-1-(4-cyanoanilino)-1-oxopropan-2-yl]benzamide

C17H14BrN3O2 — CID 2448257

IUPAC4-bromo-N-[(2S)-1-(4-cyanoanilino)-1-oxopropan-2-yl]benzamide
SMILESC[C@H](NC(=O)c1ccc(Br)cc1)C(=O)Nc1ccc(C#N)cc1
InChIInChI=1S/C17H14BrN3O2/c1-11(20-17(23)13-4-6-14(18)7-5-13)16(22)21-15-8-2-12(10-19)3-9-15/h2-9,11H,1H3,(H,20,23)(H,21,22)/t11-/m0/s1
InChIKeyDCLYIVVYGMLPQN-NSHDSACASA-N
MW372.22 g/mol
LogP3.08
Rot. Bonds4

About 4-bromo-N-[(2S)-1-(4-cyanoanilino)-1-oxopropan-2-yl]benzamide

4-bromo-N-[(2S)-1-(4-cyanoanilino)-1-oxopropan-2-yl]benzamide (PubChem CID 2448257) has the molecular formula C17H14BrN3O2 and a molecular weight of 372.22 g/mol. Its IUPAC name is 4-bromo-N-[(2S)-1-(4-cyanoanilino)-1-oxopropan-2-yl]benzamide.

Molecular Properties

Compound Name4-bromo-N-[(2S)-1-(4-cyanoanilino)-1-oxopropan-2-yl]benzamide
PubChem CID2448257
Molecular FormulaC17H14BrN3O2
Molecular Weight372.22 g/mol
Exact Mass371.03
IUPAC Name4-bromo-N-[(2S)-1-(4-cyanoanilino)-1-oxopropan-2-yl]benzamide
SMILESC[C@H](NC(=O)c1ccc(Br)cc1)C(=O)Nc1ccc(C#N)cc1
InChIInChI=1S/C17H14BrN3O2/c1-11(20-17(23)13-4-6-14(18)7-5-13)16(22)21-15-8-2-12(10-19)3-9-15/h2-9,11H,1H3,(H,20,23)(H,21,22)/t11-/m0/s1
InChIKeyDCLYIVVYGMLPQN-NSHDSACASA-N
XLogP3.08
TPSA81.99 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.22
LogP ≤ 53.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

N-(4-cyanophenyl)-4-(2-methylpropanoylamino)benzamide
CID 977438
(2S)-N-(4-bromophenyl)-2-(4-cyanophenoxy)propanamide
CID 7503268
4-bromo-N-[4-(2-methylpropanoylamino)phenyl]benzamide
CID 42120723
4-[2-[(4-chlorobenzoyl)amino]propanoylamino]-N-methylbenzamide
CID 51147091
4-chloro-N-[(2R,3R)-1-(4-cyanoanilino)-3-methyl-1-oxopentan-2-yl]benzamide
CID 2523193
N-(4-cyanophenyl)-2-sulfanylpropanamide
CID 107021186
N-(1-bromopropan-2-yl)-4-cyanobenzamide
CID 114310444
4-bromo-N-[(2R)-1-(ethylamino)-1-oxopropan-2-yl]benzamide
CID 51464444
(2S)-N-(4-cyanophenyl)-2-(4-iodoanilino)propanamide
CID 7492581
N-(4-cyanophenyl)-4-(propan-2-ylsulfamoyl)benzamide
CID 26698371
methyl 2-[(4-bromobenzoyl)amino]propanoate
CID 531405
2-(4-bromopyrazol-1-yl)-N-(4-cyanophenyl)propanamide
CID 45153765

Frequently Asked Questions

What is the IUPAC name of 4-bromo-N-[(2S)-1-(4-cyanoanilino)-1-oxopropan-2-yl]benzamide?
The IUPAC name of 4-bromo-N-[(2S)-1-(4-cyanoanilino)-1-oxopropan-2-yl]benzamide (CID 2448257) is 4-bromo-N-[(2S)-1-(4-cyanoanilino)-1-oxopropan-2-yl]benzamide.
What is the SMILES notation for 4-bromo-N-[(2S)-1-(4-cyanoanilino)-1-oxopropan-2-yl]benzamide?
The canonical SMILES for 4-bromo-N-[(2S)-1-(4-cyanoanilino)-1-oxopropan-2-yl]benzamide is C[C@H](NC(=O)c1ccc(Br)cc1)C(=O)Nc1ccc(C#N)cc1.
What is the InChIKey of 4-bromo-N-[(2S)-1-(4-cyanoanilino)-1-oxopropan-2-yl]benzamide?
The InChIKey is DCLYIVVYGMLPQN-NSHDSACASA-N. The full InChI is InChI=1S/C17H14BrN3O2/c1-11(20-17(23)13-4-6-14(18)7-5-13)16(22)21-15-8-2-12(10-19)3-9-15/h2-9,11H,1H3,(H,20,23)(H,21,22)/t11-/m0/s1.
What are the key properties of 4-bromo-N-[(2S)-1-(4-cyanoanilino)-1-oxopropan-2-yl]benzamide?
4-bromo-N-[(2S)-1-(4-cyanoanilino)-1-oxopropan-2-yl]benzamide has a molecular weight of 372.22 g/mol, XLogP of 3.08, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-N-[(2S)-1-(4-cyanoanilino)-1-oxopropan-2-yl]benzamide is sourced from PubChem (CID 2448257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).