2-(5-chloro-2-methyl-N-methylsulfonylanilino)-N-[1-(4-ethoxyphenyl)ethyl]propanamide

C21H27ClN2O4S — CID 43907862

IUPAC2-(5-chloro-2-methyl-N-methylsulfonylanilino)-N-[1-(4-ethoxyphenyl)ethyl]propanamide
SMILESCCOc1ccc(C(C)NC(=O)C(C)N(c2cc(Cl)ccc2C)S(C)(=O)=O)cc1
InChIInChI=1S/C21H27ClN2O4S/c1-6-28-19-11-8-17(9-12-19)15(3)23-21(25)16(4)24(29(5,26)27)20-13-18(22)10-7-14(20)2/h7-13,15-16H,6H2,1-5H3,(H,23,25)
InChIKeyDGSZWAIIGYKNQH-UHFFFAOYSA-N
MW438.98 g/mol
LogP4.08
Rot. Bonds8

About 2-(5-chloro-2-methyl-N-methylsulfonylanilino)-N-[1-(4-ethoxyphenyl)ethyl]propanamide

2-(5-chloro-2-methyl-N-methylsulfonylanilino)-N-[1-(4-ethoxyphenyl)ethyl]propanamide (PubChem CID 43907862) has the molecular formula C21H27ClN2O4S and a molecular weight of 438.98 g/mol. Its IUPAC name is 2-(5-chloro-2-methyl-N-methylsulfonylanilino)-N-[1-(4-ethoxyphenyl)ethyl]propanamide.

Molecular Properties

Compound Name2-(5-chloro-2-methyl-N-methylsulfonylanilino)-N-[1-(4-ethoxyphenyl)ethyl]propanamide
PubChem CID43907862
Molecular FormulaC21H27ClN2O4S
Molecular Weight438.98 g/mol
Exact Mass438.14
IUPAC Name2-(5-chloro-2-methyl-N-methylsulfonylanilino)-N-[1-(4-ethoxyphenyl)ethyl]propanamide
SMILESCCOc1ccc(C(C)NC(=O)C(C)N(c2cc(Cl)ccc2C)S(C)(=O)=O)cc1
InChIInChI=1S/C21H27ClN2O4S/c1-6-28-19-11-8-17(9-12-19)15(3)23-21(25)16(4)24(29(5,26)27)20-13-18(22)10-7-14(20)2/h7-13,15-16H,6H2,1-5H3,(H,23,25)
InChIKeyDGSZWAIIGYKNQH-UHFFFAOYSA-N
XLogP4.08
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 ≤ 54.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(2R)-2-(2,5-dichloro-N-methylsulfonylanilino)-N-[(1R)-1-(4-ethoxyphenyl)ethyl]propanamide
CID 94026989
(2R)-2-(5-chloro-2-methoxy-N-methylsulfonylanilino)-N-[(1S)-1-(4-ethoxyphenyl)ethyl]propanamide
CID 30397994
2-(5-chloro-2-methyl-N-methylsulfonylanilino)-N-[1-(4-methoxyphenyl)ethyl]butanamide
CID 132671743
(2R)-N-[(1R)-1-(4-ethoxyphenyl)ethyl]-2-(4-methoxy-N-methylsulfonylanilino)propanamide
CID 92671594
(2R)-2-(3-chloro-4-methoxy-N-methylsulfonylanilino)-N-[(1R)-1-(4-ethoxyphenyl)ethyl]propanamide
CID 92685213
(2S)-2-(2,5-dichloro-N-methylsulfonylanilino)-N-[(1R)-1-phenylethyl]propanamide
CID 40823143
(2R)-2-(4-chloro-N-methylsulfonylanilino)-N-[(1R)-1-(4-ethoxyphenyl)ethyl]butanamide
CID 28567324
2-(5-chloro-2-methyl-N-methylsulfonylanilino)-N-[2-(3,4-dimethylphenoxy)ethyl]propanamide
CID 133229385
(2S)-2-(5-chloro-2-methoxy-N-methylsulfonylanilino)-N-[(1R)-1-(4-ethylphenyl)ethyl]propanamide
CID 125064925
(2S)-2-(2,5-dichloro-N-methylsulfonylanilino)-N-[(1R)-1-(2,5-dimethylphenyl)ethyl]propanamide
CID 99130786
(2R)-2-(2,5-dichloro-N-methylsulfonylanilino)-N-[(1R)-1-(2,5-dimethylphenyl)ethyl]propanamide
CID 99130784
(2S)-2-(3,4-dimethyl-N-methylsulfonylanilino)-N-[(1S)-1-(4-ethoxyphenyl)ethyl]butanamide
CID 28575528

Frequently Asked Questions

What is the IUPAC name of 2-(5-chloro-2-methyl-N-methylsulfonylanilino)-N-[1-(4-ethoxyphenyl)ethyl]propanamide?
The IUPAC name of 2-(5-chloro-2-methyl-N-methylsulfonylanilino)-N-[1-(4-ethoxyphenyl)ethyl]propanamide (CID 43907862) is 2-(5-chloro-2-methyl-N-methylsulfonylanilino)-N-[1-(4-ethoxyphenyl)ethyl]propanamide.
What is the SMILES notation for 2-(5-chloro-2-methyl-N-methylsulfonylanilino)-N-[1-(4-ethoxyphenyl)ethyl]propanamide?
The canonical SMILES for 2-(5-chloro-2-methyl-N-methylsulfonylanilino)-N-[1-(4-ethoxyphenyl)ethyl]propanamide is CCOc1ccc(C(C)NC(=O)C(C)N(c2cc(Cl)ccc2C)S(C)(=O)=O)cc1.
What is the InChIKey of 2-(5-chloro-2-methyl-N-methylsulfonylanilino)-N-[1-(4-ethoxyphenyl)ethyl]propanamide?
The InChIKey is DGSZWAIIGYKNQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27ClN2O4S/c1-6-28-19-11-8-17(9-12-19)15(3)23-21(25)16(4)24(29(5,26)27)20-13-18(22)10-7-14(20)2/h7-13,15-16H,6H2,1-5H3,(H,23,25).
What are the key properties of 2-(5-chloro-2-methyl-N-methylsulfonylanilino)-N-[1-(4-ethoxyphenyl)ethyl]propanamide?
2-(5-chloro-2-methyl-N-methylsulfonylanilino)-N-[1-(4-ethoxyphenyl)ethyl]propanamide has a molecular weight of 438.98 g/mol, XLogP of 4.08, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-chloro-2-methyl-N-methylsulfonylanilino)-N-[1-(4-ethoxyphenyl)ethyl]propanamide is sourced from PubChem (CID 43907862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).