N-[1-(3-chlorophenyl)ethyl]-4-[(4-methoxyphenyl)sulfonyl-methylamino]butanamide

C20H25ClN2O4S — CID 18145083

IUPACN-[1-(3-chlorophenyl)ethyl]-4-[(4-methoxyphenyl)sulfonyl-methylamino]butanamide
SMILESCOc1ccc(S(=O)(=O)N(C)CCCC(=O)NC(C)c2cccc(Cl)c2)cc1
InChIInChI=1S/C20H25ClN2O4S/c1-15(16-6-4-7-17(21)14-16)22-20(24)8-5-13-23(2)28(25,26)19-11-9-18(27-3)10-12-19/h4,6-7,9-12,14-15H,5,8,13H2,1-3H3,(H,22,24)
InChIKeyANKHBZPJIRGTDI-UHFFFAOYSA-N
MW424.95 g/mol
LogP3.63
Rot. Bonds9

About N-[1-(3-chlorophenyl)ethyl]-4-[(4-methoxyphenyl)sulfonyl-methylamino]butanamide

N-[1-(3-chlorophenyl)ethyl]-4-[(4-methoxyphenyl)sulfonyl-methylamino]butanamide (PubChem CID 18145083) has the molecular formula C20H25ClN2O4S and a molecular weight of 424.95 g/mol. Its IUPAC name is N-[1-(3-chlorophenyl)ethyl]-4-[(4-methoxyphenyl)sulfonyl-methylamino]butanamide.

Molecular Properties

Compound NameN-[1-(3-chlorophenyl)ethyl]-4-[(4-methoxyphenyl)sulfonyl-methylamino]butanamide
PubChem CID18145083
Molecular FormulaC20H25ClN2O4S
Molecular Weight424.95 g/mol
Exact Mass424.12
IUPAC NameN-[1-(3-chlorophenyl)ethyl]-4-[(4-methoxyphenyl)sulfonyl-methylamino]butanamide
SMILESCOc1ccc(S(=O)(=O)N(C)CCCC(=O)NC(C)c2cccc(Cl)c2)cc1
InChIInChI=1S/C20H25ClN2O4S/c1-15(16-6-4-7-17(21)14-16)22-20(24)8-5-13-23(2)28(25,26)19-11-9-18(27-3)10-12-19/h4,6-7,9-12,14-15H,5,8,13H2,1-3H3,(H,22,24)
InChIKeyANKHBZPJIRGTDI-UHFFFAOYSA-N
XLogP3.63
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.95
LogP ≤ 53.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-[(4-methoxyphenyl)sulfonyl-methylamino]-N-[1-[3-(trifluoromethyl)phenyl]ethyl]butanamide
CID 24616283
4-[(4-methoxyphenyl)sulfonyl-methylamino]-N-[(1R)-1-(4-sulfamoylphenyl)ethyl]butanamide
CID 42029597
4-[benzenesulfonyl(methyl)amino]-N-(1-phenylethyl)butanamide
CID 132654297
N-[1-(3-fluoro-4-methoxyphenyl)ethyl]-4-[(4-fluorophenyl)sulfonyl-methylamino]butanamide
CID 46655665
N-[1-(4-fluorophenyl)ethyl]-4-[(4-fluorophenyl)sulfonyl-methylamino]butanamide
CID 46806846
4-[(4-fluorophenyl)sulfonyl-methylamino]-N-[1-(4-methoxyphenyl)propyl]butanamide
CID 55371906
N-[(1S)-1-(3-chlorophenyl)ethyl]-4-(methylamino)butanamide
CID 81372625
methyl 4-[(4-methoxyphenyl)sulfonyl-methylamino]butanoate
CID 60712386
N-[(1S)-1-(3,4-dimethylphenyl)ethyl]-2-[(4-methoxyphenyl)sulfonyl-methylamino]acetamide
CID 26034287
3-[4-[(4-methoxyphenyl)sulfonyl-methylamino]butanoylamino]benzamide
CID 24617336
2-(3-chloro-N-(4-methoxyphenyl)sulfonylanilino)-N-(3-methylbutan-2-yl)acetamide
CID 133249804
4-(5-chloro-2-methyl-N-methylsulfonylanilino)-N-[1-(4-methoxyphenyl)ethyl]butanamide
CID 43904618

Frequently Asked Questions

What is the IUPAC name of N-[1-(3-chlorophenyl)ethyl]-4-[(4-methoxyphenyl)sulfonyl-methylamino]butanamide?
The IUPAC name of N-[1-(3-chlorophenyl)ethyl]-4-[(4-methoxyphenyl)sulfonyl-methylamino]butanamide (CID 18145083) is N-[1-(3-chlorophenyl)ethyl]-4-[(4-methoxyphenyl)sulfonyl-methylamino]butanamide.
What is the SMILES notation for N-[1-(3-chlorophenyl)ethyl]-4-[(4-methoxyphenyl)sulfonyl-methylamino]butanamide?
The canonical SMILES for N-[1-(3-chlorophenyl)ethyl]-4-[(4-methoxyphenyl)sulfonyl-methylamino]butanamide is COc1ccc(S(=O)(=O)N(C)CCCC(=O)NC(C)c2cccc(Cl)c2)cc1.
What is the InChIKey of N-[1-(3-chlorophenyl)ethyl]-4-[(4-methoxyphenyl)sulfonyl-methylamino]butanamide?
The InChIKey is ANKHBZPJIRGTDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25ClN2O4S/c1-15(16-6-4-7-17(21)14-16)22-20(24)8-5-13-23(2)28(25,26)19-11-9-18(27-3)10-12-19/h4,6-7,9-12,14-15H,5,8,13H2,1-3H3,(H,22,24).
What are the key properties of N-[1-(3-chlorophenyl)ethyl]-4-[(4-methoxyphenyl)sulfonyl-methylamino]butanamide?
N-[1-(3-chlorophenyl)ethyl]-4-[(4-methoxyphenyl)sulfonyl-methylamino]butanamide has a molecular weight of 424.95 g/mol, XLogP of 3.63, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(3-chlorophenyl)ethyl]-4-[(4-methoxyphenyl)sulfonyl-methylamino]butanamide is sourced from PubChem (CID 18145083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).