N-tert-butyl-3-[(3,4-dimethoxyphenyl)methyl-methylsulfonylamino]propanamide

C17H28N2O5S — CID 113140664

IUPACN-tert-butyl-3-[(3,4-dimethoxyphenyl)methyl-methylsulfonylamino]propanamide
SMILESCOc1ccc(CN(CCC(=O)NC(C)(C)C)S(C)(=O)=O)cc1OC
InChIInChI=1S/C17H28N2O5S/c1-17(2,3)18-16(20)9-10-19(25(6,21)22)12-13-7-8-14(23-4)15(11-13)24-5/h7-8,11H,9-10,12H2,1-6H3,(H,18,20)
InChIKeySZHTYVIEPDNCDW-UHFFFAOYSA-N
MW372.49 g/mol
LogP1.77
Rot. Bonds8

About N-tert-butyl-3-[(3,4-dimethoxyphenyl)methyl-methylsulfonylamino]propanamide

N-tert-butyl-3-[(3,4-dimethoxyphenyl)methyl-methylsulfonylamino]propanamide (PubChem CID 113140664) has the molecular formula C17H28N2O5S and a molecular weight of 372.49 g/mol. Its IUPAC name is N-tert-butyl-3-[(3,4-dimethoxyphenyl)methyl-methylsulfonylamino]propanamide.

Molecular Properties

Compound NameN-tert-butyl-3-[(3,4-dimethoxyphenyl)methyl-methylsulfonylamino]propanamide
PubChem CID113140664
Molecular FormulaC17H28N2O5S
Molecular Weight372.49 g/mol
Exact Mass372.17
IUPAC NameN-tert-butyl-3-[(3,4-dimethoxyphenyl)methyl-methylsulfonylamino]propanamide
SMILESCOc1ccc(CN(CCC(=O)NC(C)(C)C)S(C)(=O)=O)cc1OC
InChIInChI=1S/C17H28N2O5S/c1-17(2,3)18-16(20)9-10-19(25(6,21)22)12-13-7-8-14(23-4)15(11-13)24-5/h7-8,11H,9-10,12H2,1-6H3,(H,18,20)
InChIKeySZHTYVIEPDNCDW-UHFFFAOYSA-N
XLogP1.77
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.49
LogP ≤ 51.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-tert-butyl-3-[(2-methoxyphenyl)methyl-methylsulfonylamino]propanamide
CID 113139569
N-tert-butyl-3-[2-(4-methoxyphenyl)ethyl-methylsulfonylamino]propanamide
CID 113140479
N-[(3,4-dimethoxyphenyl)methyl]-N-(3-morpholin-4-yl-3-oxopropyl)methanesulfonamide
CID 113140660
N-tert-butyl-2-[(4-methoxyphenyl)methyl-methylsulfonylamino]acetamide
CID 113151280
N-tert-butyl-2-[(2-methoxyphenyl)methyl-methylsulfonylamino]acetamide
CID 113151171
N-tert-butyl-3-(3,4-dimethoxyphenyl)sulfonylpropanamide
CID 110415267
N-tert-butyl-3-[methylsulfonyl(pyridin-2-ylmethyl)amino]propanamide
CID 113139783
N-[2-(tert-butylamino)-2-oxoethyl]-2-(3,4-dimethoxyphenyl)-N-ethylacetamide
CID 30471741
N-tert-butyl-3-[3-(dimethylamino)propyl-methylsulfonylamino]propanamide
CID 113138369
N-tert-butyl-2-[2-(2-methoxyphenyl)ethyl-methylsulfonylamino]acetamide
CID 113152145
N-tert-butyl-3-[2-(dimethylamino)ethyl-methylsulfonylamino]propanamide
CID 113138136
2-[(4-chlorophenyl)methyl-methylsulfonylamino]-N-[(1R)-1-(3,4-dimethoxyphenyl)ethyl]acetamide
CID 28547319

Frequently Asked Questions

What is the IUPAC name of N-tert-butyl-3-[(3,4-dimethoxyphenyl)methyl-methylsulfonylamino]propanamide?
The IUPAC name of N-tert-butyl-3-[(3,4-dimethoxyphenyl)methyl-methylsulfonylamino]propanamide (CID 113140664) is N-tert-butyl-3-[(3,4-dimethoxyphenyl)methyl-methylsulfonylamino]propanamide.
What is the SMILES notation for N-tert-butyl-3-[(3,4-dimethoxyphenyl)methyl-methylsulfonylamino]propanamide?
The canonical SMILES for N-tert-butyl-3-[(3,4-dimethoxyphenyl)methyl-methylsulfonylamino]propanamide is COc1ccc(CN(CCC(=O)NC(C)(C)C)S(C)(=O)=O)cc1OC.
What is the InChIKey of N-tert-butyl-3-[(3,4-dimethoxyphenyl)methyl-methylsulfonylamino]propanamide?
The InChIKey is SZHTYVIEPDNCDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H28N2O5S/c1-17(2,3)18-16(20)9-10-19(25(6,21)22)12-13-7-8-14(23-4)15(11-13)24-5/h7-8,11H,9-10,12H2,1-6H3,(H,18,20).
What are the key properties of N-tert-butyl-3-[(3,4-dimethoxyphenyl)methyl-methylsulfonylamino]propanamide?
N-tert-butyl-3-[(3,4-dimethoxyphenyl)methyl-methylsulfonylamino]propanamide has a molecular weight of 372.49 g/mol, XLogP of 1.77, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-tert-butyl-3-[(3,4-dimethoxyphenyl)methyl-methylsulfonylamino]propanamide is sourced from PubChem (CID 113140664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).