N-[1-(3-bromoanilino)-4-methylsulfonyl-1-oxobutan-2-yl]-2-methoxybenzamide

C19H21BrN2O5S — CID 46612145

IUPACN-[1-(3-bromoanilino)-4-methylsulfonyl-1-oxobutan-2-yl]-2-methoxybenzamide
SMILESCOc1ccccc1C(=O)NC(CCS(C)(=O)=O)C(=O)Nc1cccc(Br)c1
InChIInChI=1S/C19H21BrN2O5S/c1-27-17-9-4-3-8-15(17)18(23)22-16(10-11-28(2,25)26)19(24)21-14-7-5-6-13(20)12-14/h3-9,12,16H,10-11H2,1-2H3,(H,21,24)(H,22,23)
InChIKeyHKNBUNKAUUCXQJ-UHFFFAOYSA-N
MW469.36 g/mol
LogP2.63
Rot. Bonds8

About N-[1-(3-bromoanilino)-4-methylsulfonyl-1-oxobutan-2-yl]-2-methoxybenzamide

N-[1-(3-bromoanilino)-4-methylsulfonyl-1-oxobutan-2-yl]-2-methoxybenzamide (PubChem CID 46612145) has the molecular formula C19H21BrN2O5S and a molecular weight of 469.36 g/mol. Its IUPAC name is N-[1-(3-bromoanilino)-4-methylsulfonyl-1-oxobutan-2-yl]-2-methoxybenzamide.

Molecular Properties

Compound NameN-[1-(3-bromoanilino)-4-methylsulfonyl-1-oxobutan-2-yl]-2-methoxybenzamide
PubChem CID46612145
Molecular FormulaC19H21BrN2O5S
Molecular Weight469.36 g/mol
Exact Mass468.04
IUPAC NameN-[1-(3-bromoanilino)-4-methylsulfonyl-1-oxobutan-2-yl]-2-methoxybenzamide
SMILESCOc1ccccc1C(=O)NC(CCS(C)(=O)=O)C(=O)Nc1cccc(Br)c1
InChIInChI=1S/C19H21BrN2O5S/c1-27-17-9-4-3-8-15(17)18(23)22-16(10-11-28(2,25)26)19(24)21-14-7-5-6-13(20)12-14/h3-9,12,16H,10-11H2,1-2H3,(H,21,24)(H,22,23)
InChIKeyHKNBUNKAUUCXQJ-UHFFFAOYSA-N
XLogP2.63
TPSA101.57 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.36
LogP ≤ 52.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-[(2S)-1-(3,4-dimethylanilino)-4-methylsulfonyl-1-oxobutan-2-yl]-2-methoxybenzamide
CID 9039908
N-[1-(2-chloro-4-methylanilino)-4-methylsulfonyl-1-oxobutan-2-yl]-2-methoxybenzamide
CID 55407369
N-[(2S)-1-(cyclopropylamino)-4-methylsulfonyl-1-oxobutan-2-yl]-2-methoxybenzamide
CID 9210198
N-[1-(3-bromoanilino)-4-methyl-1-oxopentan-2-yl]-2-methylbenzamide
CID 43010152
N-(3-bromophenyl)-2-(2-methoxyphenoxy)propanamide
CID 17252166
N-[1-(4-carbamoylanilino)-4-methylsulfanyl-1-oxobutan-2-yl]-2-methoxybenzamide
CID 17449804
2-amino-N-(3-methoxyphenyl)-4-methylsulfonylbutanamide
CID 24711240
N-[1-[(2-chloro-6-fluorophenyl)methyl-methylamino]-4-methylsulfonyl-1-oxobutan-2-yl]-2-methoxybenzamide
CID 46612461
N-[(2S)-1-(3-chloro-4-fluoroanilino)-4-methylsulfanyl-1-oxobutan-2-yl]-2-methoxybenzamide
CID 2458173
N-[1-(4-tert-butylanilino)-4-methylsulfanyl-1-oxobutan-2-yl]-2-methoxybenzamide
CID 43001768
(2S)-N-(3-bromophenyl)-2-(2-methoxyanilino)propanamide
CID 9273986
ethyl 2-[(2-bromobenzoyl)amino]-4-methylsulfonylbutanoate
CID 42942364

Frequently Asked Questions

What is the IUPAC name of N-[1-(3-bromoanilino)-4-methylsulfonyl-1-oxobutan-2-yl]-2-methoxybenzamide?
The IUPAC name of N-[1-(3-bromoanilino)-4-methylsulfonyl-1-oxobutan-2-yl]-2-methoxybenzamide (CID 46612145) is N-[1-(3-bromoanilino)-4-methylsulfonyl-1-oxobutan-2-yl]-2-methoxybenzamide.
What is the SMILES notation for N-[1-(3-bromoanilino)-4-methylsulfonyl-1-oxobutan-2-yl]-2-methoxybenzamide?
The canonical SMILES for N-[1-(3-bromoanilino)-4-methylsulfonyl-1-oxobutan-2-yl]-2-methoxybenzamide is COc1ccccc1C(=O)NC(CCS(C)(=O)=O)C(=O)Nc1cccc(Br)c1.
What is the InChIKey of N-[1-(3-bromoanilino)-4-methylsulfonyl-1-oxobutan-2-yl]-2-methoxybenzamide?
The InChIKey is HKNBUNKAUUCXQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21BrN2O5S/c1-27-17-9-4-3-8-15(17)18(23)22-16(10-11-28(2,25)26)19(24)21-14-7-5-6-13(20)12-14/h3-9,12,16H,10-11H2,1-2H3,(H,21,24)(H,22,23).
What are the key properties of N-[1-(3-bromoanilino)-4-methylsulfonyl-1-oxobutan-2-yl]-2-methoxybenzamide?
N-[1-(3-bromoanilino)-4-methylsulfonyl-1-oxobutan-2-yl]-2-methoxybenzamide has a molecular weight of 469.36 g/mol, XLogP of 2.63, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(3-bromoanilino)-4-methylsulfonyl-1-oxobutan-2-yl]-2-methoxybenzamide is sourced from PubChem (CID 46612145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).