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

C21H27ClN2O4S — CID 125042407

IUPAC(2R)-2-(3-chloro-4-methoxy-N-methylsulfonylanilino)-N-[(1R)-1-(3,4-dimethylphenyl)ethyl]propanamide
SMILESCOc1ccc(N([C@H](C)C(=O)N[C@H](C)c2ccc(C)c(C)c2)S(C)(=O)=O)cc1Cl
InChIInChI=1S/C21H27ClN2O4S/c1-13-7-8-17(11-14(13)2)15(3)23-21(25)16(4)24(29(6,26)27)18-9-10-20(28-5)19(22)12-18/h7-12,15-16H,1-6H3,(H,23,25)/t15-,16-/m1/s1
InChIKeyXXSMFKDZORIEJY-HZPDHXFCSA-N
MW438.98 g/mol
LogP4.00
Rot. Bonds7

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

(2R)-2-(3-chloro-4-methoxy-N-methylsulfonylanilino)-N-[(1R)-1-(3,4-dimethylphenyl)ethyl]propanamide (PubChem CID 125042407) has the molecular formula C21H27ClN2O4S and a molecular weight of 438.98 g/mol. Its IUPAC name is (2R)-2-(3-chloro-4-methoxy-N-methylsulfonylanilino)-N-[(1R)-1-(3,4-dimethylphenyl)ethyl]propanamide.

Molecular Properties

Compound Name(2R)-2-(3-chloro-4-methoxy-N-methylsulfonylanilino)-N-[(1R)-1-(3,4-dimethylphenyl)ethyl]propanamide
PubChem CID125042407
Molecular FormulaC21H27ClN2O4S
Molecular Weight438.98 g/mol
Exact Mass438.14
IUPAC Name(2R)-2-(3-chloro-4-methoxy-N-methylsulfonylanilino)-N-[(1R)-1-(3,4-dimethylphenyl)ethyl]propanamide
SMILESCOc1ccc(N([C@H](C)C(=O)N[C@H](C)c2ccc(C)c(C)c2)S(C)(=O)=O)cc1Cl
InChIInChI=1S/C21H27ClN2O4S/c1-13-7-8-17(11-14(13)2)15(3)23-21(25)16(4)24(29(6,26)27)18-9-10-20(28-5)19(22)12-18/h7-12,15-16H,1-6H3,(H,23,25)/t15-,16-/m1/s1
InChIKeyXXSMFKDZORIEJY-HZPDHXFCSA-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

2-(3-chloro-4-methoxy-N-methylsulfonylanilino)-N-[1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]propanamide
CID 133190601
(2R)-2-(3-chloro-4-methoxy-N-methylsulfonylanilino)-N-[(1R)-1-(4-ethoxyphenyl)ethyl]propanamide
CID 92685213
2-(3-chloro-4-methoxy-N-methylsulfonylanilino)-N-[1-(2,4-dimethylphenyl)ethyl]propanamide
CID 43886596
(2S)-2-(3-chloro-4-methoxy-N-methylsulfonylanilino)-N-[(2S)-3-methylbutan-2-yl]propanamide
CID 100565890
N-[1-(3,4-dimethylphenyl)ethyl]-2-(4-methyl-N-methylsulfonylanilino)propanamide
CID 132658890
N-[1-(3,4-dimethoxyphenyl)ethyl]-2-(4-methyl-N-methylsulfonylanilino)propanamide
CID 43875538
(2R)-2-(3-chloro-4-methyl-N-methylsulfonylanilino)-N-[(1R)-1-(4-fluorophenyl)ethyl]propanamide
CID 125044115
2-(3,4-dichloro-N-methylsulfonylanilino)-N-[1-(4-methoxyphenyl)ethyl]propanamide
CID 132673413
(2S)-N-[(1R)-1-(3,4-dimethoxyphenyl)ethyl]-2-(3,5-dimethyl-N-methylsulfonylanilino)propanamide
CID 99948303
(2S)-2-(3,4-dimethyl-N-methylsulfonylanilino)-N-[(1R)-1-(4-methoxy-3-methylphenyl)propyl]propanamide
CID 125054709
(2R)-2-(3-chloro-4-methyl-N-methylsulfonylanilino)-N-[(1S)-1-(2,3-dihydro-1H-inden-5-yl)ethyl]propanamide
CID 125077284
(2R)-2-(3,4-dimethoxy-N-methylsulfonylanilino)-N-[(1S)-1-(4-methylsulfonylphenyl)ethyl]propanamide
CID 125087700

Frequently Asked Questions

What is the IUPAC name of (2R)-2-(3-chloro-4-methoxy-N-methylsulfonylanilino)-N-[(1R)-1-(3,4-dimethylphenyl)ethyl]propanamide?
The IUPAC name of (2R)-2-(3-chloro-4-methoxy-N-methylsulfonylanilino)-N-[(1R)-1-(3,4-dimethylphenyl)ethyl]propanamide (CID 125042407) is (2R)-2-(3-chloro-4-methoxy-N-methylsulfonylanilino)-N-[(1R)-1-(3,4-dimethylphenyl)ethyl]propanamide.
What is the SMILES notation for (2R)-2-(3-chloro-4-methoxy-N-methylsulfonylanilino)-N-[(1R)-1-(3,4-dimethylphenyl)ethyl]propanamide?
The canonical SMILES for (2R)-2-(3-chloro-4-methoxy-N-methylsulfonylanilino)-N-[(1R)-1-(3,4-dimethylphenyl)ethyl]propanamide is COc1ccc(N([C@H](C)C(=O)N[C@H](C)c2ccc(C)c(C)c2)S(C)(=O)=O)cc1Cl.
What is the InChIKey of (2R)-2-(3-chloro-4-methoxy-N-methylsulfonylanilino)-N-[(1R)-1-(3,4-dimethylphenyl)ethyl]propanamide?
The InChIKey is XXSMFKDZORIEJY-HZPDHXFCSA-N. The full InChI is InChI=1S/C21H27ClN2O4S/c1-13-7-8-17(11-14(13)2)15(3)23-21(25)16(4)24(29(6,26)27)18-9-10-20(28-5)19(22)12-18/h7-12,15-16H,1-6H3,(H,23,25)/t15-,16-/m1/s1.
What are the key properties of (2R)-2-(3-chloro-4-methoxy-N-methylsulfonylanilino)-N-[(1R)-1-(3,4-dimethylphenyl)ethyl]propanamide?
(2R)-2-(3-chloro-4-methoxy-N-methylsulfonylanilino)-N-[(1R)-1-(3,4-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 (2R)-2-(3-chloro-4-methoxy-N-methylsulfonylanilino)-N-[(1R)-1-(3,4-dimethylphenyl)ethyl]propanamide is sourced from PubChem (CID 125042407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).