N-[2-(3,4-dimethoxyphenyl)sulfonylethyl]-3-phenylbutanamide

C20H25NO5S — CID 110607851

IUPACN-[2-(3,4-dimethoxyphenyl)sulfonylethyl]-3-phenylbutanamide
SMILESCOc1ccc(S(=O)(=O)CCNC(=O)CC(C)c2ccccc2)cc1OC
InChIInChI=1S/C20H25NO5S/c1-15(16-7-5-4-6-8-16)13-20(22)21-11-12-27(23,24)17-9-10-18(25-2)19(14-17)26-3/h4-10,14-15H,11-13H2,1-3H3,(H,21,22)
InChIKeyLJLXVKMRNAOSPA-UHFFFAOYSA-N
MW391.49 g/mol
LogP2.79
Rot. Bonds9

About N-[2-(3,4-dimethoxyphenyl)sulfonylethyl]-3-phenylbutanamide

N-[2-(3,4-dimethoxyphenyl)sulfonylethyl]-3-phenylbutanamide (PubChem CID 110607851) has the molecular formula C20H25NO5S and a molecular weight of 391.49 g/mol. Its IUPAC name is N-[2-(3,4-dimethoxyphenyl)sulfonylethyl]-3-phenylbutanamide.

Molecular Properties

Compound NameN-[2-(3,4-dimethoxyphenyl)sulfonylethyl]-3-phenylbutanamide
PubChem CID110607851
Molecular FormulaC20H25NO5S
Molecular Weight391.49 g/mol
Exact Mass391.15
IUPAC NameN-[2-(3,4-dimethoxyphenyl)sulfonylethyl]-3-phenylbutanamide
SMILESCOc1ccc(S(=O)(=O)CCNC(=O)CC(C)c2ccccc2)cc1OC
InChIInChI=1S/C20H25NO5S/c1-15(16-7-5-4-6-8-16)13-20(22)21-11-12-27(23,24)17-9-10-18(25-2)19(14-17)26-3/h4-10,14-15H,11-13H2,1-3H3,(H,21,22)
InChIKeyLJLXVKMRNAOSPA-UHFFFAOYSA-N
XLogP2.79
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.49
LogP ≤ 52.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[2-(3,4-dimethoxyphenyl)sulfonylethyl]propanamide
CID 110357908
phenyl N-[2-(3,4-dimethoxyphenyl)sulfonylethyl]carbamate
CID 110357956
N-(3-aminobutyl)-3-(3,4-dimethoxyphenyl)sulfonylpropanamide;hydrochloride
CID 119497210
2-(4-chlorophenyl)-N-[2-(3,4-dimethoxyphenyl)sulfonylethyl]acetamide
CID 110357937
(E)-N-[2-(3,4-dimethoxyphenyl)sulfonylethyl]-2-methyl-3-phenylprop-2-enamide
CID 110410836
N-[2-(3,4-dimethoxyphenyl)sulfonylethyl]-3-(4-methylphenyl)propanamide
CID 110356474
2-[N-(benzenesulfonyl)-3,4-dimethoxyanilino]-N-[(2R)-2-phenylpropyl]acetamide
CID 125057558
methyl 3-(3-phenylbutanoylamino)propanoate
CID 78784490
3-chloro-N-[2-(3,4-dimethoxyphenyl)sulfonylethyl]benzamide
CID 110357946
methyl 2-[(3,4-dimethoxyphenyl)sulfonylamino]-2-phenylacetate
CID 3721813
(2R)-2-[3-(3,4-dimethoxyphenyl)sulfonylpropanoylamino]-4-methylpentanoic acid
CID 119364738
N-[2-(3,4-dimethoxyphenyl)ethyl]-3-[4-[[(1R)-1-phenylethyl]sulfamoyl]phenyl]propanamide
CID 40730942

Frequently Asked Questions

What is the IUPAC name of N-[2-(3,4-dimethoxyphenyl)sulfonylethyl]-3-phenylbutanamide?
The IUPAC name of N-[2-(3,4-dimethoxyphenyl)sulfonylethyl]-3-phenylbutanamide (CID 110607851) is N-[2-(3,4-dimethoxyphenyl)sulfonylethyl]-3-phenylbutanamide.
What is the SMILES notation for N-[2-(3,4-dimethoxyphenyl)sulfonylethyl]-3-phenylbutanamide?
The canonical SMILES for N-[2-(3,4-dimethoxyphenyl)sulfonylethyl]-3-phenylbutanamide is COc1ccc(S(=O)(=O)CCNC(=O)CC(C)c2ccccc2)cc1OC.
What is the InChIKey of N-[2-(3,4-dimethoxyphenyl)sulfonylethyl]-3-phenylbutanamide?
The InChIKey is LJLXVKMRNAOSPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25NO5S/c1-15(16-7-5-4-6-8-16)13-20(22)21-11-12-27(23,24)17-9-10-18(25-2)19(14-17)26-3/h4-10,14-15H,11-13H2,1-3H3,(H,21,22).
What are the key properties of N-[2-(3,4-dimethoxyphenyl)sulfonylethyl]-3-phenylbutanamide?
N-[2-(3,4-dimethoxyphenyl)sulfonylethyl]-3-phenylbutanamide has a molecular weight of 391.49 g/mol, XLogP of 2.79, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(3,4-dimethoxyphenyl)sulfonylethyl]-3-phenylbutanamide is sourced from PubChem (CID 110607851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).