(2R)-2-(3-chloro-4-methyl-N-methylsulfonylanilino)-N-[(2R)-1-(2-methylphenoxy)propan-2-yl]propanamide

C21H27ClN2O4S — CID 125044217

IUPAC(2R)-2-(3-chloro-4-methyl-N-methylsulfonylanilino)-N-[(2R)-1-(2-methylphenoxy)propan-2-yl]propanamide
SMILESCc1ccc(N([C@H](C)C(=O)N[C@H](C)COc2ccccc2C)S(C)(=O)=O)cc1Cl
InChIInChI=1S/C21H27ClN2O4S/c1-14-10-11-18(12-19(14)22)24(29(5,26)27)17(4)21(25)23-16(3)13-28-20-9-7-6-8-15(20)2/h6-12,16-17H,13H2,1-5H3,(H,23,25)/t16-,17-/m1/s1
InChIKeyODVMYIMDGRJGLI-IAGOWNOFSA-N
MW438.98 g/mol
LogP3.70
Rot. Bonds8

About (2R)-2-(3-chloro-4-methyl-N-methylsulfonylanilino)-N-[(2R)-1-(2-methylphenoxy)propan-2-yl]propanamide

(2R)-2-(3-chloro-4-methyl-N-methylsulfonylanilino)-N-[(2R)-1-(2-methylphenoxy)propan-2-yl]propanamide (PubChem CID 125044217) has the molecular formula C21H27ClN2O4S and a molecular weight of 438.98 g/mol. Its IUPAC name is (2R)-2-(3-chloro-4-methyl-N-methylsulfonylanilino)-N-[(2R)-1-(2-methylphenoxy)propan-2-yl]propanamide.

Molecular Properties

Compound Name(2R)-2-(3-chloro-4-methyl-N-methylsulfonylanilino)-N-[(2R)-1-(2-methylphenoxy)propan-2-yl]propanamide
PubChem CID125044217
Molecular FormulaC21H27ClN2O4S
Molecular Weight438.98 g/mol
Exact Mass438.14
IUPAC Name(2R)-2-(3-chloro-4-methyl-N-methylsulfonylanilino)-N-[(2R)-1-(2-methylphenoxy)propan-2-yl]propanamide
SMILESCc1ccc(N([C@H](C)C(=O)N[C@H](C)COc2ccccc2C)S(C)(=O)=O)cc1Cl
InChIInChI=1S/C21H27ClN2O4S/c1-14-10-11-18(12-19(14)22)24(29(5,26)27)17(4)21(25)23-16(3)13-28-20-9-7-6-8-15(20)2/h6-12,16-17H,13H2,1-5H3,(H,23,25)/t16-,17-/m1/s1
InChIKeyODVMYIMDGRJGLI-IAGOWNOFSA-N
XLogP3.70
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.98
LogP ≤ 53.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-(4-fluoro-N-methylsulfonylanilino)-N-[1-(2-methylphenoxy)propan-2-yl]propanamide
CID 132663180
(2S)-2-(4-ethoxy-N-methylsulfonylanilino)-N-[(2R)-1-(2-methylphenoxy)propan-2-yl]propanamide
CID 125042287
2-(3-chloro-4-methyl-N-methylsulfonylanilino)-N-[(2R)-1-(2-methylphenoxy)propan-2-yl]acetamide
CID 30223325
2-(3-chloro-4-methyl-N-methylsulfonylanilino)-N-[1-(2-methylphenoxy)propan-2-yl]acetamide
CID 43896037
N-[1-(2-methylphenoxy)propan-2-yl]-2-(N-methylsulfonyl-3-nitroanilino)propanamide
CID 132670545
2-(3-chloro-4-methyl-N-methylsulfonylanilino)-N-(3-methyl-1-phenylbutyl)propanamide
CID 132671098
2-(3-chloro-4-methyl-N-methylsulfonylanilino)-N-[3-(2-methoxyphenyl)propyl]propanamide
CID 132671710
2-(3,4-dimethyl-N-methylsulfonylanilino)-N-[2-(2-methylphenoxy)ethyl]propanamide
CID 133185468
(2S)-2-(3,4-difluoro-N-methylsulfonylanilino)-N-[(2S)-1-phenoxypropan-2-yl]propanamide
CID 125052446
(2R)-2-(3-chloro-4-methyl-N-methylsulfonylanilino)-N-[(1R)-1-(4-fluorophenyl)ethyl]propanamide
CID 125044115
2-(3,4-dichloro-N-methylsulfonylanilino)-N-[2-(2,3-dimethylphenoxy)ethyl]propanamide
CID 133165986
2-(3-chloro-4-methyl-N-methylsulfonylanilino)-N-(2-naphthalen-2-yloxyethyl)propanamide
CID 133252039

Frequently Asked Questions

What is the IUPAC name of (2R)-2-(3-chloro-4-methyl-N-methylsulfonylanilino)-N-[(2R)-1-(2-methylphenoxy)propan-2-yl]propanamide?
The IUPAC name of (2R)-2-(3-chloro-4-methyl-N-methylsulfonylanilino)-N-[(2R)-1-(2-methylphenoxy)propan-2-yl]propanamide (CID 125044217) is (2R)-2-(3-chloro-4-methyl-N-methylsulfonylanilino)-N-[(2R)-1-(2-methylphenoxy)propan-2-yl]propanamide.
What is the SMILES notation for (2R)-2-(3-chloro-4-methyl-N-methylsulfonylanilino)-N-[(2R)-1-(2-methylphenoxy)propan-2-yl]propanamide?
The canonical SMILES for (2R)-2-(3-chloro-4-methyl-N-methylsulfonylanilino)-N-[(2R)-1-(2-methylphenoxy)propan-2-yl]propanamide is Cc1ccc(N([C@H](C)C(=O)N[C@H](C)COc2ccccc2C)S(C)(=O)=O)cc1Cl.
What is the InChIKey of (2R)-2-(3-chloro-4-methyl-N-methylsulfonylanilino)-N-[(2R)-1-(2-methylphenoxy)propan-2-yl]propanamide?
The InChIKey is ODVMYIMDGRJGLI-IAGOWNOFSA-N. The full InChI is InChI=1S/C21H27ClN2O4S/c1-14-10-11-18(12-19(14)22)24(29(5,26)27)17(4)21(25)23-16(3)13-28-20-9-7-6-8-15(20)2/h6-12,16-17H,13H2,1-5H3,(H,23,25)/t16-,17-/m1/s1.
What are the key properties of (2R)-2-(3-chloro-4-methyl-N-methylsulfonylanilino)-N-[(2R)-1-(2-methylphenoxy)propan-2-yl]propanamide?
(2R)-2-(3-chloro-4-methyl-N-methylsulfonylanilino)-N-[(2R)-1-(2-methylphenoxy)propan-2-yl]propanamide has a molecular weight of 438.98 g/mol, XLogP of 3.70, 8 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-methyl-N-methylsulfonylanilino)-N-[(2R)-1-(2-methylphenoxy)propan-2-yl]propanamide is sourced from PubChem (CID 125044217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).