(2S)-2-(5-chloro-2-methoxy-N-methylsulfonylanilino)-N-[(1R)-1-(4-ethylphenyl)ethyl]propanamide

C21H27ClN2O4S — CID 125064925

IUPAC(2S)-2-(5-chloro-2-methoxy-N-methylsulfonylanilino)-N-[(1R)-1-(4-ethylphenyl)ethyl]propanamide
SMILESCCc1ccc([C@@H](C)NC(=O)[C@H](C)N(c2cc(Cl)ccc2OC)S(C)(=O)=O)cc1
InChIInChI=1S/C21H27ClN2O4S/c1-6-16-7-9-17(10-8-16)14(2)23-21(25)15(3)24(29(5,26)27)19-13-18(22)11-12-20(19)28-4/h7-15H,6H2,1-5H3,(H,23,25)/t14-,15+/m1/s1
InChIKeySRZAAZHADZRGBL-CABCVRRESA-N
MW438.98 g/mol
LogP3.94
Rot. Bonds8

About (2S)-2-(5-chloro-2-methoxy-N-methylsulfonylanilino)-N-[(1R)-1-(4-ethylphenyl)ethyl]propanamide

(2S)-2-(5-chloro-2-methoxy-N-methylsulfonylanilino)-N-[(1R)-1-(4-ethylphenyl)ethyl]propanamide (PubChem CID 125064925) has the molecular formula C21H27ClN2O4S and a molecular weight of 438.98 g/mol. Its IUPAC name is (2S)-2-(5-chloro-2-methoxy-N-methylsulfonylanilino)-N-[(1R)-1-(4-ethylphenyl)ethyl]propanamide.

Molecular Properties

Compound Name(2S)-2-(5-chloro-2-methoxy-N-methylsulfonylanilino)-N-[(1R)-1-(4-ethylphenyl)ethyl]propanamide
PubChem CID125064925
Molecular FormulaC21H27ClN2O4S
Molecular Weight438.98 g/mol
Exact Mass438.14
IUPAC Name(2S)-2-(5-chloro-2-methoxy-N-methylsulfonylanilino)-N-[(1R)-1-(4-ethylphenyl)ethyl]propanamide
SMILESCCc1ccc([C@@H](C)NC(=O)[C@H](C)N(c2cc(Cl)ccc2OC)S(C)(=O)=O)cc1
InChIInChI=1S/C21H27ClN2O4S/c1-6-16-7-9-17(10-8-16)14(2)23-21(25)15(3)24(29(5,26)27)19-13-18(22)11-12-20(19)28-4/h7-15H,6H2,1-5H3,(H,23,25)/t14-,15+/m1/s1
InChIKeySRZAAZHADZRGBL-CABCVRRESA-N
XLogP3.94
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 ≤ 53.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(2R)-2-(5-chloro-2-methoxy-N-methylsulfonylanilino)-N-[(1S)-1-(4-ethoxyphenyl)ethyl]propanamide
CID 30397994
(2R)-2-(5-chloro-2-methoxy-N-methylsulfonylanilino)-N-ethylpropanamide
CID 124561251
(2R)-2-(5-chloro-2-methoxy-N-methylsulfonylanilino)-N-[(1S)-1-(2,4,5-trimethylphenyl)ethyl]propanamide
CID 125086719
(2S)-2-(5-chloro-2-methoxy-N-methylsulfonylanilino)-N-[(1R)-1-(4-fluorophenyl)ethyl]butanamide
CID 125042859
(2S)-2-(5-chloro-2-methoxy-N-methylsulfonylanilino)-N-[(1S)-1-(2,5-dimethoxyphenyl)ethyl]propanamide
CID 125057636
(2R)-N-tert-butyl-2-(5-chloro-2-methoxy-N-methylsulfonylanilino)propanamide
CID 124561278
(2R)-2-(5-chloro-2-methoxy-N-methylsulfonylanilino)-N-[(1R)-1-(4-methoxy-2-methyl-5-propan-2-ylphenyl)ethyl]propanamide
CID 125082582
(2R)-2-(2,5-dichloro-N-methylsulfonylanilino)-N-[(1R)-1-(4-ethoxyphenyl)ethyl]propanamide
CID 94026989
2-(5-chloro-2-methoxy-N-methylsulfonylanilino)-N-(2-methoxyethyl)propanamide
CID 53281553
2-(5-chloro-2-methoxy-N-methylsulfonylanilino)-N-(4-ethylphenyl)butanamide
CID 132667627
(2R)-2-(5-chloro-2-methoxy-N-methylsulfonylanilino)-N-[(4-fluorophenyl)methyl]propanamide
CID 92646323
(2S)-2-(3-chloro-4-methoxy-N-methylsulfonylanilino)-N-[(1S)-1-(4-ethylphenyl)ethyl]butanamide
CID 125057989

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(5-chloro-2-methoxy-N-methylsulfonylanilino)-N-[(1R)-1-(4-ethylphenyl)ethyl]propanamide?
The IUPAC name of (2S)-2-(5-chloro-2-methoxy-N-methylsulfonylanilino)-N-[(1R)-1-(4-ethylphenyl)ethyl]propanamide (CID 125064925) is (2S)-2-(5-chloro-2-methoxy-N-methylsulfonylanilino)-N-[(1R)-1-(4-ethylphenyl)ethyl]propanamide.
What is the SMILES notation for (2S)-2-(5-chloro-2-methoxy-N-methylsulfonylanilino)-N-[(1R)-1-(4-ethylphenyl)ethyl]propanamide?
The canonical SMILES for (2S)-2-(5-chloro-2-methoxy-N-methylsulfonylanilino)-N-[(1R)-1-(4-ethylphenyl)ethyl]propanamide is CCc1ccc([C@@H](C)NC(=O)[C@H](C)N(c2cc(Cl)ccc2OC)S(C)(=O)=O)cc1.
What is the InChIKey of (2S)-2-(5-chloro-2-methoxy-N-methylsulfonylanilino)-N-[(1R)-1-(4-ethylphenyl)ethyl]propanamide?
The InChIKey is SRZAAZHADZRGBL-CABCVRRESA-N. The full InChI is InChI=1S/C21H27ClN2O4S/c1-6-16-7-9-17(10-8-16)14(2)23-21(25)15(3)24(29(5,26)27)19-13-18(22)11-12-20(19)28-4/h7-15H,6H2,1-5H3,(H,23,25)/t14-,15+/m1/s1.
What are the key properties of (2S)-2-(5-chloro-2-methoxy-N-methylsulfonylanilino)-N-[(1R)-1-(4-ethylphenyl)ethyl]propanamide?
(2S)-2-(5-chloro-2-methoxy-N-methylsulfonylanilino)-N-[(1R)-1-(4-ethylphenyl)ethyl]propanamide has a molecular weight of 438.98 g/mol, XLogP of 3.94, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(5-chloro-2-methoxy-N-methylsulfonylanilino)-N-[(1R)-1-(4-ethylphenyl)ethyl]propanamide is sourced from PubChem (CID 125064925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).