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

C23H32N2O5S — CID 43886469

IUPACN-[1-(3,4-dimethoxyphenyl)ethyl]-2-(3,4-dimethyl-N-methylsulfonylanilino)butanamide
SMILESCCC(C(=O)NC(C)c1ccc(OC)c(OC)c1)N(c1ccc(C)c(C)c1)S(C)(=O)=O
InChIInChI=1S/C23H32N2O5S/c1-8-20(25(31(7,27)28)19-11-9-15(2)16(3)13-19)23(26)24-17(4)18-10-12-21(29-5)22(14-18)30-6/h9-14,17,20H,8H2,1-7H3,(H,24,26)
InChIKeyXHKBJCLZITYQER-UHFFFAOYSA-N
MW448.59 g/mol
LogP3.74
Rot. Bonds9

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

N-[1-(3,4-dimethoxyphenyl)ethyl]-2-(3,4-dimethyl-N-methylsulfonylanilino)butanamide (PubChem CID 43886469) has the molecular formula C23H32N2O5S and a molecular weight of 448.59 g/mol. Its IUPAC name is N-[1-(3,4-dimethoxyphenyl)ethyl]-2-(3,4-dimethyl-N-methylsulfonylanilino)butanamide.

Molecular Properties

Compound NameN-[1-(3,4-dimethoxyphenyl)ethyl]-2-(3,4-dimethyl-N-methylsulfonylanilino)butanamide
PubChem CID43886469
Molecular FormulaC23H32N2O5S
Molecular Weight448.59 g/mol
Exact Mass448.20
IUPAC NameN-[1-(3,4-dimethoxyphenyl)ethyl]-2-(3,4-dimethyl-N-methylsulfonylanilino)butanamide
SMILESCCC(C(=O)NC(C)c1ccc(OC)c(OC)c1)N(c1ccc(C)c(C)c1)S(C)(=O)=O
InChIInChI=1S/C23H32N2O5S/c1-8-20(25(31(7,27)28)19-11-9-15(2)16(3)13-19)23(26)24-17(4)18-10-12-21(29-5)22(14-18)30-6/h9-14,17,20H,8H2,1-7H3,(H,24,26)
InChIKeyXHKBJCLZITYQER-UHFFFAOYSA-N
XLogP3.74
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.59
LogP ≤ 53.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[1-(3,4-dimethoxyphenyl)ethyl]-2-(4-fluoro-N-methylsulfonylanilino)butanamide
CID 43905700
(2S)-2-(3,4-dimethyl-N-methylsulfonylanilino)-N-[(1S)-1-(4-ethoxyphenyl)ethyl]butanamide
CID 28575528
(2S)-N-[(3,4-dimethoxyphenyl)methyl]-2-(3,4-dimethyl-N-methylsulfonylanilino)butanamide
CID 28637029
N-[1-(3,4-dimethoxyphenyl)ethyl]-2-(3,4-dimethyl-N-methylsulfonylanilino)acetamide
CID 46763358
2-(3-chloro-4-methyl-N-methylsulfonylanilino)-N-[1-(4-methoxyphenyl)ethyl]butanamide
CID 132671705
(2S)-2-(3-chloro-4-methoxy-N-methylsulfonylanilino)-N-[(1S)-1-(4-ethylphenyl)ethyl]butanamide
CID 125057989
(2S)-2-(3,4-dimethyl-N-methylsulfonylanilino)-N-[(1S)-1-(2,4-dimethylphenyl)ethyl]butanamide
CID 92686034
N-[1-(3,4-dimethoxyphenyl)ethyl]-2-(4-methyl-N-methylsulfonylanilino)propanamide
CID 43875538
2-(3-chloro-4-methoxy-N-methylsulfonylanilino)-N-[1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]butanamide
CID 133190903
2-(3-chloro-4-methoxy-N-methylsulfonylanilino)-N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]butanamide
CID 133230542
2-(3-chloro-4-methyl-N-methylsulfonylanilino)-N-[1-(2,5-dimethoxyphenyl)ethyl]butanamide
CID 133264444
(2S)-N-[(1R)-1-(3,4-dimethylphenyl)ethyl]-2-(N-methylsulfonyl-3-nitroanilino)butanamide
CID 125042774

Frequently Asked Questions

What is the IUPAC name of N-[1-(3,4-dimethoxyphenyl)ethyl]-2-(3,4-dimethyl-N-methylsulfonylanilino)butanamide?
The IUPAC name of N-[1-(3,4-dimethoxyphenyl)ethyl]-2-(3,4-dimethyl-N-methylsulfonylanilino)butanamide (CID 43886469) is N-[1-(3,4-dimethoxyphenyl)ethyl]-2-(3,4-dimethyl-N-methylsulfonylanilino)butanamide.
What is the SMILES notation for N-[1-(3,4-dimethoxyphenyl)ethyl]-2-(3,4-dimethyl-N-methylsulfonylanilino)butanamide?
The canonical SMILES for N-[1-(3,4-dimethoxyphenyl)ethyl]-2-(3,4-dimethyl-N-methylsulfonylanilino)butanamide is CCC(C(=O)NC(C)c1ccc(OC)c(OC)c1)N(c1ccc(C)c(C)c1)S(C)(=O)=O.
What is the InChIKey of N-[1-(3,4-dimethoxyphenyl)ethyl]-2-(3,4-dimethyl-N-methylsulfonylanilino)butanamide?
The InChIKey is XHKBJCLZITYQER-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H32N2O5S/c1-8-20(25(31(7,27)28)19-11-9-15(2)16(3)13-19)23(26)24-17(4)18-10-12-21(29-5)22(14-18)30-6/h9-14,17,20H,8H2,1-7H3,(H,24,26).
What are the key properties of N-[1-(3,4-dimethoxyphenyl)ethyl]-2-(3,4-dimethyl-N-methylsulfonylanilino)butanamide?
N-[1-(3,4-dimethoxyphenyl)ethyl]-2-(3,4-dimethyl-N-methylsulfonylanilino)butanamide has a molecular weight of 448.59 g/mol, XLogP of 3.74, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(3,4-dimethoxyphenyl)ethyl]-2-(3,4-dimethyl-N-methylsulfonylanilino)butanamide is sourced from PubChem (CID 43886469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).