N-[1-(2,5-dimethoxyphenyl)ethyl]-4-(3-methyl-N-methylsulfonylanilino)butanamide

C22H30N2O5S — CID 133160548

IUPACN-[1-(2,5-dimethoxyphenyl)ethyl]-4-(3-methyl-N-methylsulfonylanilino)butanamide
SMILESCOc1ccc(OC)c(C(C)NC(=O)CCCN(c2cccc(C)c2)S(C)(=O)=O)c1
InChIInChI=1S/C22H30N2O5S/c1-16-8-6-9-18(14-16)24(30(5,26)27)13-7-10-22(25)23-17(2)20-15-19(28-3)11-12-21(20)29-4/h6,8-9,11-12,14-15,17H,7,10,13H2,1-5H3,(H,23,25)
InChIKeyOCKMURAKPNPPHC-UHFFFAOYSA-N
MW434.56 g/mol
LogP3.44
Rot. Bonds10

About N-[1-(2,5-dimethoxyphenyl)ethyl]-4-(3-methyl-N-methylsulfonylanilino)butanamide

N-[1-(2,5-dimethoxyphenyl)ethyl]-4-(3-methyl-N-methylsulfonylanilino)butanamide (PubChem CID 133160548) has the molecular formula C22H30N2O5S and a molecular weight of 434.56 g/mol. Its IUPAC name is N-[1-(2,5-dimethoxyphenyl)ethyl]-4-(3-methyl-N-methylsulfonylanilino)butanamide.

Molecular Properties

Compound NameN-[1-(2,5-dimethoxyphenyl)ethyl]-4-(3-methyl-N-methylsulfonylanilino)butanamide
PubChem CID133160548
Molecular FormulaC22H30N2O5S
Molecular Weight434.56 g/mol
Exact Mass434.19
IUPAC NameN-[1-(2,5-dimethoxyphenyl)ethyl]-4-(3-methyl-N-methylsulfonylanilino)butanamide
SMILESCOc1ccc(OC)c(C(C)NC(=O)CCCN(c2cccc(C)c2)S(C)(=O)=O)c1
InChIInChI=1S/C22H30N2O5S/c1-16-8-6-9-18(14-16)24(30(5,26)27)13-7-10-22(25)23-17(2)20-15-19(28-3)11-12-21(20)29-4/h6,8-9,11-12,14-15,17H,7,10,13H2,1-5H3,(H,23,25)
InChIKeyOCKMURAKPNPPHC-UHFFFAOYSA-N
XLogP3.44
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.56
LogP ≤ 53.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

4-(3-chloro-N-methylsulfonylanilino)-N-[1-(2,5-dimethoxyphenyl)ethyl]butanamide
CID 133163003
N-[1-(2,5-dimethoxyphenyl)ethyl]-4-(N-methylsulfonyl-3-nitroanilino)butanamide
CID 133202570
N-[1-(2,5-dimethoxyphenyl)ethyl]-4-(2-methoxy-N-methylsulfonylanilino)butanamide
CID 133210923
4-(3,5-dimethyl-N-methylsulfonylanilino)-N-[(1S)-1-(2-methoxyphenyl)ethyl]butanamide
CID 100634573
N-[1-(2,4-dimethylphenyl)ethyl]-4-(3-methyl-N-methylsulfonylanilino)butanamide
CID 53285140
(2R)-N-[(1R)-1-(2,5-dimethoxyphenyl)ethyl]-2-(3-methyl-N-methylsulfonylanilino)propanamide
CID 100641711
4-(3-methyl-N-methylsulfonylanilino)-N-[(1S)-1-phenylethyl]butanamide
CID 9172594
4-(3-methyl-N-methylsulfonylanilino)-N-[(1R)-1-(4-methylphenyl)ethyl]butanamide
CID 99131737
4-(3-methoxy-N-methylsulfonylanilino)-N-propan-2-ylbutanamide
CID 53288264
4-(4-methoxy-N-methylsulfonylanilino)-N-[1-(2-methylphenyl)ethyl]butanamide
CID 133230757
N-[(1R)-1-(4-methoxy-2-methyl-5-propan-2-ylphenyl)ethyl]-4-(4-methoxy-N-methylsulfonylanilino)butanamide
CID 125087150
N-[(1R)-1-(2,5-dimethoxyphenyl)ethyl]-2-(2-methoxy-N-methylsulfonylanilino)acetamide
CID 100766570

Frequently Asked Questions

What is the IUPAC name of N-[1-(2,5-dimethoxyphenyl)ethyl]-4-(3-methyl-N-methylsulfonylanilino)butanamide?
The IUPAC name of N-[1-(2,5-dimethoxyphenyl)ethyl]-4-(3-methyl-N-methylsulfonylanilino)butanamide (CID 133160548) is N-[1-(2,5-dimethoxyphenyl)ethyl]-4-(3-methyl-N-methylsulfonylanilino)butanamide.
What is the SMILES notation for N-[1-(2,5-dimethoxyphenyl)ethyl]-4-(3-methyl-N-methylsulfonylanilino)butanamide?
The canonical SMILES for N-[1-(2,5-dimethoxyphenyl)ethyl]-4-(3-methyl-N-methylsulfonylanilino)butanamide is COc1ccc(OC)c(C(C)NC(=O)CCCN(c2cccc(C)c2)S(C)(=O)=O)c1.
What is the InChIKey of N-[1-(2,5-dimethoxyphenyl)ethyl]-4-(3-methyl-N-methylsulfonylanilino)butanamide?
The InChIKey is OCKMURAKPNPPHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30N2O5S/c1-16-8-6-9-18(14-16)24(30(5,26)27)13-7-10-22(25)23-17(2)20-15-19(28-3)11-12-21(20)29-4/h6,8-9,11-12,14-15,17H,7,10,13H2,1-5H3,(H,23,25).
What are the key properties of N-[1-(2,5-dimethoxyphenyl)ethyl]-4-(3-methyl-N-methylsulfonylanilino)butanamide?
N-[1-(2,5-dimethoxyphenyl)ethyl]-4-(3-methyl-N-methylsulfonylanilino)butanamide has a molecular weight of 434.56 g/mol, XLogP of 3.44, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(2,5-dimethoxyphenyl)ethyl]-4-(3-methyl-N-methylsulfonylanilino)butanamide is sourced from PubChem (CID 133160548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).