2-(3-chloro-4-methoxy-N-methylsulfonylanilino)-N-[1-(2,4-dimethylphenyl)ethyl]propanamide

C21H27ClN2O4S — CID 43886596

IUPAC2-(3-chloro-4-methoxy-N-methylsulfonylanilino)-N-[1-(2,4-dimethylphenyl)ethyl]propanamide
SMILESCOc1ccc(N(C(C)C(=O)NC(C)c2ccc(C)cc2C)S(C)(=O)=O)cc1Cl
InChIInChI=1S/C21H27ClN2O4S/c1-13-7-9-18(14(2)11-13)15(3)23-21(25)16(4)24(29(6,26)27)17-8-10-20(28-5)19(22)12-17/h7-12,15-16H,1-6H3,(H,23,25)
InChIKeyBIKHMJFXBMWSPS-UHFFFAOYSA-N
MW438.98 g/mol
LogP4.00
Rot. Bonds7

About 2-(3-chloro-4-methoxy-N-methylsulfonylanilino)-N-[1-(2,4-dimethylphenyl)ethyl]propanamide

2-(3-chloro-4-methoxy-N-methylsulfonylanilino)-N-[1-(2,4-dimethylphenyl)ethyl]propanamide (PubChem CID 43886596) has the molecular formula C21H27ClN2O4S and a molecular weight of 438.98 g/mol. Its IUPAC name is 2-(3-chloro-4-methoxy-N-methylsulfonylanilino)-N-[1-(2,4-dimethylphenyl)ethyl]propanamide.

Molecular Properties

Compound Name2-(3-chloro-4-methoxy-N-methylsulfonylanilino)-N-[1-(2,4-dimethylphenyl)ethyl]propanamide
PubChem CID43886596
Molecular FormulaC21H27ClN2O4S
Molecular Weight438.98 g/mol
Exact Mass438.14
IUPAC Name2-(3-chloro-4-methoxy-N-methylsulfonylanilino)-N-[1-(2,4-dimethylphenyl)ethyl]propanamide
SMILESCOc1ccc(N(C(C)C(=O)NC(C)c2ccc(C)cc2C)S(C)(=O)=O)cc1Cl
InChIInChI=1S/C21H27ClN2O4S/c1-13-7-9-18(14(2)11-13)15(3)23-21(25)16(4)24(29(6,26)27)17-8-10-20(28-5)19(22)12-17/h7-12,15-16H,1-6H3,(H,23,25)
InChIKeyBIKHMJFXBMWSPS-UHFFFAOYSA-N
XLogP4.00
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.98
LogP ≤ 54.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(2S)-2-(3,4-dimethoxy-N-methylsulfonylanilino)-N-[(1R)-1-(2,4-dimethylphenyl)ethyl]propanamide
CID 125044290
(2S)-N-[(1R)-1-(2,4-dimethylphenyl)ethyl]-2-(4-methyl-N-methylsulfonylanilino)propanamide
CID 125042187
(2R)-2-(3-chloro-4-methoxy-N-methylsulfonylanilino)-N-[(1R)-1-(3,4-dimethylphenyl)ethyl]propanamide
CID 125042407
2-(3,5-dichloro-N-methylsulfonylanilino)-N-[1-(2,4-dimethylphenyl)ethyl]propanamide
CID 132672818
(2S)-2-(3-chloro-4-methoxy-N-methylsulfonylanilino)-N-[(2S)-3-methylbutan-2-yl]propanamide
CID 100565890
(2R)-2-(3,5-dimethyl-N-methylsulfonylanilino)-N-[(1R)-1-(2,4-dimethylphenyl)ethyl]propanamide
CID 92674367
(2S)-2-(3,4-difluoro-N-methylsulfonylanilino)-N-[(1S)-1-(2,4-dimethylphenyl)ethyl]propanamide
CID 99131820
(2S)-N-[(1R)-1-(2,4-dimethylphenyl)ethyl]-2-(4-fluoro-N-methylsulfonylanilino)propanamide
CID 28636929
(2R)-2-(3-chloro-4-methoxy-N-methylsulfonylanilino)-N-[(1R)-1-(4-ethoxyphenyl)ethyl]propanamide
CID 92685213
(2R)-2-(2-methoxy-5-methyl-N-methylsulfonylanilino)-N-[(1S)-1-(2,4,5-trimethylphenyl)ethyl]propanamide
CID 125077302
(2S)-2-(2,5-dichloro-N-methylsulfonylanilino)-N-[(1S)-1-(2,4-dimethylphenyl)ethyl]propanamide
CID 38016500
(2R)-N-(3-chloro-4-methoxyphenyl)-2-(4-methyl-N-methylsulfonylanilino)propanamide
CID 2234263

Frequently Asked Questions

What is the IUPAC name of 2-(3-chloro-4-methoxy-N-methylsulfonylanilino)-N-[1-(2,4-dimethylphenyl)ethyl]propanamide?
The IUPAC name of 2-(3-chloro-4-methoxy-N-methylsulfonylanilino)-N-[1-(2,4-dimethylphenyl)ethyl]propanamide (CID 43886596) is 2-(3-chloro-4-methoxy-N-methylsulfonylanilino)-N-[1-(2,4-dimethylphenyl)ethyl]propanamide.
What is the SMILES notation for 2-(3-chloro-4-methoxy-N-methylsulfonylanilino)-N-[1-(2,4-dimethylphenyl)ethyl]propanamide?
The canonical SMILES for 2-(3-chloro-4-methoxy-N-methylsulfonylanilino)-N-[1-(2,4-dimethylphenyl)ethyl]propanamide is COc1ccc(N(C(C)C(=O)NC(C)c2ccc(C)cc2C)S(C)(=O)=O)cc1Cl.
What is the InChIKey of 2-(3-chloro-4-methoxy-N-methylsulfonylanilino)-N-[1-(2,4-dimethylphenyl)ethyl]propanamide?
The InChIKey is BIKHMJFXBMWSPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27ClN2O4S/c1-13-7-9-18(14(2)11-13)15(3)23-21(25)16(4)24(29(6,26)27)17-8-10-20(28-5)19(22)12-17/h7-12,15-16H,1-6H3,(H,23,25).
What are the key properties of 2-(3-chloro-4-methoxy-N-methylsulfonylanilino)-N-[1-(2,4-dimethylphenyl)ethyl]propanamide?
2-(3-chloro-4-methoxy-N-methylsulfonylanilino)-N-[1-(2,4-dimethylphenyl)ethyl]propanamide has a molecular weight of 438.98 g/mol, XLogP of 4.00, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-chloro-4-methoxy-N-methylsulfonylanilino)-N-[1-(2,4-dimethylphenyl)ethyl]propanamide is sourced from PubChem (CID 43886596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).