N-[(2S)-1-(3,4-dimethylanilino)-4-methylsulfonyl-1-oxobutan-2-yl]-2-methoxybenzamide

C21H26N2O5S — CID 9039908

IUPACN-[(2S)-1-(3,4-dimethylanilino)-4-methylsulfonyl-1-oxobutan-2-yl]-2-methoxybenzamide
SMILESCOc1ccccc1C(=O)N[C@@H](CCS(C)(=O)=O)C(=O)Nc1ccc(C)c(C)c1
InChIInChI=1S/C21H26N2O5S/c1-14-9-10-16(13-15(14)2)22-21(25)18(11-12-29(4,26)27)23-20(24)17-7-5-6-8-19(17)28-3/h5-10,13,18H,11-12H2,1-4H3,(H,22,25)(H,23,24)/t18-/m0/s1
InChIKeyRGOMZROXVXMYND-SFHVURJKSA-N
MW418.52 g/mol
LogP2.48
Rot. Bonds8

About N-[(2S)-1-(3,4-dimethylanilino)-4-methylsulfonyl-1-oxobutan-2-yl]-2-methoxybenzamide

N-[(2S)-1-(3,4-dimethylanilino)-4-methylsulfonyl-1-oxobutan-2-yl]-2-methoxybenzamide (PubChem CID 9039908) has the molecular formula C21H26N2O5S and a molecular weight of 418.52 g/mol. Its IUPAC name is N-[(2S)-1-(3,4-dimethylanilino)-4-methylsulfonyl-1-oxobutan-2-yl]-2-methoxybenzamide.

Molecular Properties

Compound NameN-[(2S)-1-(3,4-dimethylanilino)-4-methylsulfonyl-1-oxobutan-2-yl]-2-methoxybenzamide
PubChem CID9039908
Molecular FormulaC21H26N2O5S
Molecular Weight418.52 g/mol
Exact Mass418.16
IUPAC NameN-[(2S)-1-(3,4-dimethylanilino)-4-methylsulfonyl-1-oxobutan-2-yl]-2-methoxybenzamide
SMILESCOc1ccccc1C(=O)N[C@@H](CCS(C)(=O)=O)C(=O)Nc1ccc(C)c(C)c1
InChIInChI=1S/C21H26N2O5S/c1-14-9-10-16(13-15(14)2)22-21(25)18(11-12-29(4,26)27)23-20(24)17-7-5-6-8-19(17)28-3/h5-10,13,18H,11-12H2,1-4H3,(H,22,25)(H,23,24)/t18-/m0/s1
InChIKeyRGOMZROXVXMYND-SFHVURJKSA-N
XLogP2.48
TPSA101.57 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.52
LogP ≤ 52.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-[1-(3-bromoanilino)-4-methylsulfonyl-1-oxobutan-2-yl]-2-methoxybenzamide
CID 46612145
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-[4-(methanesulfonamido)-3-methoxyanilino]-4-methyl-1-oxopentan-2-yl]-2-methylbenzamide
CID 55618994
4-[(2-methoxybenzoyl)amino]-2-methylbenzenesulfonic acid
CID 139945406
N-[(2S)-1-(3-chloro-4-fluoroanilino)-4-methylsulfanyl-1-oxobutan-2-yl]-2-methoxybenzamide
CID 2458173
N-[1-[4-(methanesulfonamido)-3-methoxyanilino]-3-methyl-1-oxobutan-2-yl]-2-methoxybenzamide
CID 55618847
N-[1-(4-tert-butylanilino)-4-methylsulfanyl-1-oxobutan-2-yl]-2-methoxybenzamide
CID 43001768
2-methoxy-N-(2-methylsulfonylethyl)benzamide
CID 47230081
N-[1-(4-carbamoylanilino)-4-methylsulfanyl-1-oxobutan-2-yl]-2-methoxybenzamide
CID 17449804
N-[1-(3-chloro-4-methoxyanilino)-4-methyl-1-oxopentan-2-yl]-2-methylbenzamide
CID 42990228
N-[1-(3-amino-4-methoxyanilino)-3-methyl-1-oxobutan-2-yl]-2-methoxybenzamide;hydrochloride
CID 119418919

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-(3,4-dimethylanilino)-4-methylsulfonyl-1-oxobutan-2-yl]-2-methoxybenzamide?
The IUPAC name of N-[(2S)-1-(3,4-dimethylanilino)-4-methylsulfonyl-1-oxobutan-2-yl]-2-methoxybenzamide (CID 9039908) is N-[(2S)-1-(3,4-dimethylanilino)-4-methylsulfonyl-1-oxobutan-2-yl]-2-methoxybenzamide.
What is the SMILES notation for N-[(2S)-1-(3,4-dimethylanilino)-4-methylsulfonyl-1-oxobutan-2-yl]-2-methoxybenzamide?
The canonical SMILES for N-[(2S)-1-(3,4-dimethylanilino)-4-methylsulfonyl-1-oxobutan-2-yl]-2-methoxybenzamide is COc1ccccc1C(=O)N[C@@H](CCS(C)(=O)=O)C(=O)Nc1ccc(C)c(C)c1.
What is the InChIKey of N-[(2S)-1-(3,4-dimethylanilino)-4-methylsulfonyl-1-oxobutan-2-yl]-2-methoxybenzamide?
The InChIKey is RGOMZROXVXMYND-SFHVURJKSA-N. The full InChI is InChI=1S/C21H26N2O5S/c1-14-9-10-16(13-15(14)2)22-21(25)18(11-12-29(4,26)27)23-20(24)17-7-5-6-8-19(17)28-3/h5-10,13,18H,11-12H2,1-4H3,(H,22,25)(H,23,24)/t18-/m0/s1.
What are the key properties of N-[(2S)-1-(3,4-dimethylanilino)-4-methylsulfonyl-1-oxobutan-2-yl]-2-methoxybenzamide?
N-[(2S)-1-(3,4-dimethylanilino)-4-methylsulfonyl-1-oxobutan-2-yl]-2-methoxybenzamide has a molecular weight of 418.52 g/mol, XLogP of 2.48, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-1-(3,4-dimethylanilino)-4-methylsulfonyl-1-oxobutan-2-yl]-2-methoxybenzamide is sourced from PubChem (CID 9039908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).