N-[1-(2-chloro-4-methylanilino)-4-methylsulfonyl-1-oxobutan-2-yl]-2-methoxybenzamide

C20H23ClN2O5S — CID 55407369

IUPACN-[1-(2-chloro-4-methylanilino)-4-methylsulfonyl-1-oxobutan-2-yl]-2-methoxybenzamide
SMILESCOc1ccccc1C(=O)NC(CCS(C)(=O)=O)C(=O)Nc1ccc(C)cc1Cl
InChIInChI=1S/C20H23ClN2O5S/c1-13-8-9-16(15(21)12-13)22-20(25)17(10-11-29(3,26)27)23-19(24)14-6-4-5-7-18(14)28-2/h4-9,12,17H,10-11H2,1-3H3,(H,22,25)(H,23,24)
InChIKeyDVGOUVNTVXONSH-UHFFFAOYSA-N
MW438.93 g/mol
LogP2.83
Rot. Bonds8

About N-[1-(2-chloro-4-methylanilino)-4-methylsulfonyl-1-oxobutan-2-yl]-2-methoxybenzamide

N-[1-(2-chloro-4-methylanilino)-4-methylsulfonyl-1-oxobutan-2-yl]-2-methoxybenzamide (PubChem CID 55407369) has the molecular formula C20H23ClN2O5S and a molecular weight of 438.93 g/mol. Its IUPAC name is N-[1-(2-chloro-4-methylanilino)-4-methylsulfonyl-1-oxobutan-2-yl]-2-methoxybenzamide.

Molecular Properties

Compound NameN-[1-(2-chloro-4-methylanilino)-4-methylsulfonyl-1-oxobutan-2-yl]-2-methoxybenzamide
PubChem CID55407369
Molecular FormulaC20H23ClN2O5S
Molecular Weight438.93 g/mol
Exact Mass438.10
IUPAC NameN-[1-(2-chloro-4-methylanilino)-4-methylsulfonyl-1-oxobutan-2-yl]-2-methoxybenzamide
SMILESCOc1ccccc1C(=O)NC(CCS(C)(=O)=O)C(=O)Nc1ccc(C)cc1Cl
InChIInChI=1S/C20H23ClN2O5S/c1-13-8-9-16(15(21)12-13)22-20(25)17(10-11-29(3,26)27)23-19(24)14-6-4-5-7-18(14)28-2/h4-9,12,17H,10-11H2,1-3H3,(H,22,25)(H,23,24)
InChIKeyDVGOUVNTVXONSH-UHFFFAOYSA-N
XLogP2.83
TPSA101.57 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.93
LogP ≤ 52.83
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-(3-bromoanilino)-4-methylsulfonyl-1-oxobutan-2-yl]-2-methoxybenzamide
CID 46612145
N-[(2S)-1-(cyclopropylamino)-4-methylsulfonyl-1-oxobutan-2-yl]-2-methoxybenzamide
CID 9210198
N-[1-[(2-chloro-6-fluorophenyl)methyl-methylamino]-4-methylsulfonyl-1-oxobutan-2-yl]-2-methoxybenzamide
CID 46612461
N-[1-(2-hydroxyanilino)-4-methylsulfanyl-1-oxobutan-2-yl]-2-methoxybenzamide
CID 43018299
N-(2,4-dichlorophenyl)-2-methoxybenzamide
CID 814241
2-chloro-N-[(2R)-1-(2-methoxyanilino)-1-oxo-3-phenylpropan-2-yl]benzamide
CID 144901028
N-(2-chloro-4-methylphenyl)-2-methylpentanamide
CID 67710308
N-(2-chloro-4,5-dimethoxyphenyl)-2-(1,3-dioxoisoindol-2-yl)-4-methylsulfonylbutanamide
CID 24684145
N-[(2S)-1-(3-chloro-4-fluoroanilino)-4-methylsulfanyl-1-oxobutan-2-yl]-2-methoxybenzamide
CID 2458173
5-amino-N-(2-chloro-4-methylphenyl)-2-methoxybenzamide
CID 61093558
N-(2,4-dichlorophenyl)-2-[(2-methoxy-5-methylphenyl)sulfonylamino]-3-phenylpropanamide
CID 43871086

Frequently Asked Questions

What is the IUPAC name of N-[1-(2-chloro-4-methylanilino)-4-methylsulfonyl-1-oxobutan-2-yl]-2-methoxybenzamide?
The IUPAC name of N-[1-(2-chloro-4-methylanilino)-4-methylsulfonyl-1-oxobutan-2-yl]-2-methoxybenzamide (CID 55407369) is N-[1-(2-chloro-4-methylanilino)-4-methylsulfonyl-1-oxobutan-2-yl]-2-methoxybenzamide.
What is the SMILES notation for N-[1-(2-chloro-4-methylanilino)-4-methylsulfonyl-1-oxobutan-2-yl]-2-methoxybenzamide?
The canonical SMILES for N-[1-(2-chloro-4-methylanilino)-4-methylsulfonyl-1-oxobutan-2-yl]-2-methoxybenzamide is COc1ccccc1C(=O)NC(CCS(C)(=O)=O)C(=O)Nc1ccc(C)cc1Cl.
What is the InChIKey of N-[1-(2-chloro-4-methylanilino)-4-methylsulfonyl-1-oxobutan-2-yl]-2-methoxybenzamide?
The InChIKey is DVGOUVNTVXONSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23ClN2O5S/c1-13-8-9-16(15(21)12-13)22-20(25)17(10-11-29(3,26)27)23-19(24)14-6-4-5-7-18(14)28-2/h4-9,12,17H,10-11H2,1-3H3,(H,22,25)(H,23,24).
What are the key properties of N-[1-(2-chloro-4-methylanilino)-4-methylsulfonyl-1-oxobutan-2-yl]-2-methoxybenzamide?
N-[1-(2-chloro-4-methylanilino)-4-methylsulfonyl-1-oxobutan-2-yl]-2-methoxybenzamide has a molecular weight of 438.93 g/mol, XLogP of 2.83, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(2-chloro-4-methylanilino)-4-methylsulfonyl-1-oxobutan-2-yl]-2-methoxybenzamide is sourced from PubChem (CID 55407369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).