N-[1-(3,4-diethoxyphenyl)-2-methylpropyl]-3-methylsulfonylbenzamide

C22H29NO5S — CID 55447557

IUPACN-[1-(3,4-diethoxyphenyl)-2-methylpropyl]-3-methylsulfonylbenzamide
SMILESCCOc1ccc(C(NC(=O)c2cccc(S(C)(=O)=O)c2)C(C)C)cc1OCC
InChIInChI=1S/C22H29NO5S/c1-6-27-19-12-11-16(14-20(19)28-7-2)21(15(3)4)23-22(24)17-9-8-10-18(13-17)29(5,25)26/h8-15,21H,6-7H2,1-5H3,(H,23,24)
InChIKeyRLZZQIYYXNPUNO-UHFFFAOYSA-N
MW419.54 g/mol
LogP4.01
Rot. Bonds9

About N-[1-(3,4-diethoxyphenyl)-2-methylpropyl]-3-methylsulfonylbenzamide

N-[1-(3,4-diethoxyphenyl)-2-methylpropyl]-3-methylsulfonylbenzamide (PubChem CID 55447557) has the molecular formula C22H29NO5S and a molecular weight of 419.54 g/mol. Its IUPAC name is N-[1-(3,4-diethoxyphenyl)-2-methylpropyl]-3-methylsulfonylbenzamide.

Molecular Properties

Compound NameN-[1-(3,4-diethoxyphenyl)-2-methylpropyl]-3-methylsulfonylbenzamide
PubChem CID55447557
Molecular FormulaC22H29NO5S
Molecular Weight419.54 g/mol
Exact Mass419.18
IUPAC NameN-[1-(3,4-diethoxyphenyl)-2-methylpropyl]-3-methylsulfonylbenzamide
SMILESCCOc1ccc(C(NC(=O)c2cccc(S(C)(=O)=O)c2)C(C)C)cc1OCC
InChIInChI=1S/C22H29NO5S/c1-6-27-19-12-11-16(14-20(19)28-7-2)21(15(3)4)23-22(24)17-9-8-10-18(13-17)29(5,25)26/h8-15,21H,6-7H2,1-5H3,(H,23,24)
InChIKeyRLZZQIYYXNPUNO-UHFFFAOYSA-N
XLogP4.01
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.54
LogP ≤ 54.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3-cyano-N-[1-(3,4-diethoxyphenyl)-2-methylpropyl]benzamide
CID 55447660
(2S)-3-methyl-2-[(3-methylsulfonylbenzoyl)amino]pentanoic acid
CID 61173413
3-methyl-2-[(3-methylsulfonylbenzoyl)amino]pentanoic acid
CID 16774130
4-(cyclopropylsulfamoyl)-N-[1-(3,4-diethoxyphenyl)-2-methylpropyl]benzamide
CID 46649958
N-[1-(3,4-diethoxyphenyl)-2-methylpropyl]furan-2-carboxamide
CID 51262699
N-[1-(3,4-diethoxyphenyl)-2-methylpropyl]-2-methylbenzamide
CID 46649898
N-[1-(3,4-diethoxyphenyl)-2-methylpropyl]methanesulfonamide
CID 51263519
N-[(1R)-1-(3,4-diethoxyphenyl)ethyl]-3-iodobenzamide
CID 27136904
N-[(1R)-1-(3,4-diethoxyphenyl)ethyl]-3-(trifluoromethyl)benzamide
CID 7936459
N-[1-(3,4-diethoxyphenyl)ethyl]-3-(methoxymethyl)benzamide
CID 78808076
N-[(1S)-2-methyl-1-(3-methyl-2-pyridinyl)propyl]-3-methylsulfonylbenzamide
CID 96550294
N-[1-(3,4-diethoxyphenyl)-2-methylpropyl]-1-oxidopyridin-1-ium-2-carboxamide
CID 60551019

Frequently Asked Questions

What is the IUPAC name of N-[1-(3,4-diethoxyphenyl)-2-methylpropyl]-3-methylsulfonylbenzamide?
The IUPAC name of N-[1-(3,4-diethoxyphenyl)-2-methylpropyl]-3-methylsulfonylbenzamide (CID 55447557) is N-[1-(3,4-diethoxyphenyl)-2-methylpropyl]-3-methylsulfonylbenzamide.
What is the SMILES notation for N-[1-(3,4-diethoxyphenyl)-2-methylpropyl]-3-methylsulfonylbenzamide?
The canonical SMILES for N-[1-(3,4-diethoxyphenyl)-2-methylpropyl]-3-methylsulfonylbenzamide is CCOc1ccc(C(NC(=O)c2cccc(S(C)(=O)=O)c2)C(C)C)cc1OCC.
What is the InChIKey of N-[1-(3,4-diethoxyphenyl)-2-methylpropyl]-3-methylsulfonylbenzamide?
The InChIKey is RLZZQIYYXNPUNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29NO5S/c1-6-27-19-12-11-16(14-20(19)28-7-2)21(15(3)4)23-22(24)17-9-8-10-18(13-17)29(5,25)26/h8-15,21H,6-7H2,1-5H3,(H,23,24).
What are the key properties of N-[1-(3,4-diethoxyphenyl)-2-methylpropyl]-3-methylsulfonylbenzamide?
N-[1-(3,4-diethoxyphenyl)-2-methylpropyl]-3-methylsulfonylbenzamide has a molecular weight of 419.54 g/mol, XLogP of 4.01, 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-diethoxyphenyl)-2-methylpropyl]-3-methylsulfonylbenzamide is sourced from PubChem (CID 55447557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).