2-bromo-N-[(2S)-1-(3,4-dichloroanilino)-3-methyl-1-oxobutan-2-yl]benzamide

C18H17BrCl2N2O2 — CID 2547276

IUPAC2-bromo-N-[(2S)-1-(3,4-dichloroanilino)-3-methyl-1-oxobutan-2-yl]benzamide
SMILESCC(C)[C@H](NC(=O)c1ccccc1Br)C(=O)Nc1ccc(Cl)c(Cl)c1
InChIInChI=1S/C18H17BrCl2N2O2/c1-10(2)16(23-17(24)12-5-3-4-6-13(12)19)18(25)22-11-7-8-14(20)15(21)9-11/h3-10,16H,1-2H3,(H,22,25)(H,23,24)/t16-/m0/s1
InChIKeyJNXPBIIOJNHLAN-INIZCTEOSA-N
MW444.16 g/mol
LogP5.15
Rot. Bonds5

About 2-bromo-N-[(2S)-1-(3,4-dichloroanilino)-3-methyl-1-oxobutan-2-yl]benzamide

2-bromo-N-[(2S)-1-(3,4-dichloroanilino)-3-methyl-1-oxobutan-2-yl]benzamide (PubChem CID 2547276) has the molecular formula C18H17BrCl2N2O2 and a molecular weight of 444.16 g/mol. Its IUPAC name is 2-bromo-N-[(2S)-1-(3,4-dichloroanilino)-3-methyl-1-oxobutan-2-yl]benzamide.

Molecular Properties

Compound Name2-bromo-N-[(2S)-1-(3,4-dichloroanilino)-3-methyl-1-oxobutan-2-yl]benzamide
PubChem CID2547276
Molecular FormulaC18H17BrCl2N2O2
Molecular Weight444.16 g/mol
Exact Mass441.99
IUPAC Name2-bromo-N-[(2S)-1-(3,4-dichloroanilino)-3-methyl-1-oxobutan-2-yl]benzamide
SMILESCC(C)[C@H](NC(=O)c1ccccc1Br)C(=O)Nc1ccc(Cl)c(Cl)c1
InChIInChI=1S/C18H17BrCl2N2O2/c1-10(2)16(23-17(24)12-5-3-4-6-13(12)19)18(25)22-11-7-8-14(20)15(21)9-11/h3-10,16H,1-2H3,(H,22,25)(H,23,24)/t16-/m0/s1
InChIKeyJNXPBIIOJNHLAN-INIZCTEOSA-N
XLogP5.15
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500444.16
LogP ≤ 55.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

2-chloro-N-[(2S)-1-(3,4-difluoroanilino)-3-methyl-1-oxobutan-2-yl]benzamide
CID 9210229
N-[1-(5-acetamido-2-chloroanilino)-3-methyl-1-oxobutan-2-yl]-2-methylbenzamide
CID 55916331
N-[(2S)-1-(4-chloroanilino)-3-methyl-1-oxobutan-2-yl]-2-hydroxybenzamide
CID 102165998
2-bromo-N-[3-methyl-1-oxo-1-(1,3,4-thiadiazol-2-ylamino)butan-2-yl]benzamide
CID 43045754
N-[(2S)-1-(1,3-benzodioxol-5-ylamino)-3-methyl-1-oxobutan-2-yl]-2-chlorobenzamide
CID 9138264
2-chloro-N-[(2S)-3-methyl-1-oxo-1-(3-sulfamoylanilino)butan-2-yl]benzamide
CID 9068604
N-[1-(1,3-benzodioxol-5-ylamino)-3-methyl-1-oxobutan-2-yl]-2-chlorobenzamide
CID 51147231
2-chloro-N-[(2S)-1-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-3-methyl-1-oxobutan-2-yl]benzamide
CID 9138191
2-chloro-N-[(2S)-3-methyl-1-(4-methylsulfanylanilino)-1-oxobutan-2-yl]benzamide
CID 9153625
N-[(2S)-1-(benzylamino)-3-methyl-1-oxobutan-2-yl]-2-bromobenzamide
CID 17391425
propan-2-yl 5-[(2-bromobenzoyl)amino]-2-chlorobenzoate
CID 507322
N-[1-(3-acetamidoanilino)-3-methyl-1-oxobutan-2-yl]-2-methylbenzamide
CID 51149888

Frequently Asked Questions

What is the IUPAC name of 2-bromo-N-[(2S)-1-(3,4-dichloroanilino)-3-methyl-1-oxobutan-2-yl]benzamide?
The IUPAC name of 2-bromo-N-[(2S)-1-(3,4-dichloroanilino)-3-methyl-1-oxobutan-2-yl]benzamide (CID 2547276) is 2-bromo-N-[(2S)-1-(3,4-dichloroanilino)-3-methyl-1-oxobutan-2-yl]benzamide.
What is the SMILES notation for 2-bromo-N-[(2S)-1-(3,4-dichloroanilino)-3-methyl-1-oxobutan-2-yl]benzamide?
The canonical SMILES for 2-bromo-N-[(2S)-1-(3,4-dichloroanilino)-3-methyl-1-oxobutan-2-yl]benzamide is CC(C)[C@H](NC(=O)c1ccccc1Br)C(=O)Nc1ccc(Cl)c(Cl)c1.
What is the InChIKey of 2-bromo-N-[(2S)-1-(3,4-dichloroanilino)-3-methyl-1-oxobutan-2-yl]benzamide?
The InChIKey is JNXPBIIOJNHLAN-INIZCTEOSA-N. The full InChI is InChI=1S/C18H17BrCl2N2O2/c1-10(2)16(23-17(24)12-5-3-4-6-13(12)19)18(25)22-11-7-8-14(20)15(21)9-11/h3-10,16H,1-2H3,(H,22,25)(H,23,24)/t16-/m0/s1.
What are the key properties of 2-bromo-N-[(2S)-1-(3,4-dichloroanilino)-3-methyl-1-oxobutan-2-yl]benzamide?
2-bromo-N-[(2S)-1-(3,4-dichloroanilino)-3-methyl-1-oxobutan-2-yl]benzamide has a molecular weight of 444.16 g/mol, XLogP of 5.15, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-N-[(2S)-1-(3,4-dichloroanilino)-3-methyl-1-oxobutan-2-yl]benzamide is sourced from PubChem (CID 2547276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).