3-[4-(tert-butylsulfamoyl)phenyl]-N-[(2-methoxyphenyl)methyl]propanamide

C21H28N2O4S — CID 2206104

IUPAC3-[4-(tert-butylsulfamoyl)phenyl]-N-[(2-methoxyphenyl)methyl]propanamide
SMILESCOc1ccccc1CNC(=O)CCc1ccc(S(=O)(=O)NC(C)(C)C)cc1
InChIInChI=1S/C21H28N2O4S/c1-21(2,3)23-28(25,26)18-12-9-16(10-13-18)11-14-20(24)22-15-17-7-5-6-8-19(17)27-4/h5-10,12-13,23H,11,14-15H2,1-4H3,(H,22,24)
InChIKeyJJYHJUDEZZYZKC-UHFFFAOYSA-N
MW404.53 g/mol
LogP3.02
Rot. Bonds8

About 3-[4-(tert-butylsulfamoyl)phenyl]-N-[(2-methoxyphenyl)methyl]propanamide

3-[4-(tert-butylsulfamoyl)phenyl]-N-[(2-methoxyphenyl)methyl]propanamide (PubChem CID 2206104) has the molecular formula C21H28N2O4S and a molecular weight of 404.53 g/mol. Its IUPAC name is 3-[4-(tert-butylsulfamoyl)phenyl]-N-[(2-methoxyphenyl)methyl]propanamide.

Molecular Properties

Compound Name3-[4-(tert-butylsulfamoyl)phenyl]-N-[(2-methoxyphenyl)methyl]propanamide
PubChem CID2206104
Molecular FormulaC21H28N2O4S
Molecular Weight404.53 g/mol
Exact Mass404.18
IUPAC Name3-[4-(tert-butylsulfamoyl)phenyl]-N-[(2-methoxyphenyl)methyl]propanamide
SMILESCOc1ccccc1CNC(=O)CCc1ccc(S(=O)(=O)NC(C)(C)C)cc1
InChIInChI=1S/C21H28N2O4S/c1-21(2,3)23-28(25,26)18-12-9-16(10-13-18)11-14-20(24)22-15-17-7-5-6-8-19(17)27-4/h5-10,12-13,23H,11,14-15H2,1-4H3,(H,22,24)
InChIKeyJJYHJUDEZZYZKC-UHFFFAOYSA-N
XLogP3.02
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.53
LogP ≤ 53.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-[(2-methoxyphenyl)methyl]-3-pyridin-4-ylpropanamide
CID 110468458
3-(benzenesulfonamido)-N-[(2-methoxyphenyl)methyl]propanamide
CID 9246179
N-[(2,6-dimethoxyphenyl)methyl]-3-[4-(1-phenylethylsulfamoyl)phenyl]propanamide
CID 133239074
N-[[2-[(2-methylpropan-2-yl)oxy]phenyl]methyl]-3-phenylpropanamide
CID 110441563
3-(4-sulfamoylphenyl)-N-[[2-(trifluoromethoxy)phenyl]methyl]propanamide
CID 34554888
4-(4-chlorophenyl)-N-[(2-methoxyphenyl)methyl]butanamide
CID 110297627
5-(4-methoxyphenyl)-N-[(2-methoxyphenyl)methyl]pentanamide
CID 110297825
3-[tert-butyl(methylsulfonyl)amino]-N-[(2-methoxyphenyl)methyl]propanamide
CID 113140802
3-[4-(tert-butylsulfamoyl)phenyl]-N-[(4-piperidin-1-ylsulfonylphenyl)methyl]propanamide
CID 28562799
2-(tert-butylamino)-N-[(2-methoxyphenyl)methyl]acetamide
CID 78907392
[2-[(2-methoxyphenyl)methylamino]-2-oxoethyl] 3-phenylpropanoate
CID 7958312
3-(3,4-dimethoxyphenyl)-N-[[2-(trifluoromethoxy)phenyl]methyl]propanamide
CID 34322367

Frequently Asked Questions

What is the IUPAC name of 3-[4-(tert-butylsulfamoyl)phenyl]-N-[(2-methoxyphenyl)methyl]propanamide?
The IUPAC name of 3-[4-(tert-butylsulfamoyl)phenyl]-N-[(2-methoxyphenyl)methyl]propanamide (CID 2206104) is 3-[4-(tert-butylsulfamoyl)phenyl]-N-[(2-methoxyphenyl)methyl]propanamide.
What is the SMILES notation for 3-[4-(tert-butylsulfamoyl)phenyl]-N-[(2-methoxyphenyl)methyl]propanamide?
The canonical SMILES for 3-[4-(tert-butylsulfamoyl)phenyl]-N-[(2-methoxyphenyl)methyl]propanamide is COc1ccccc1CNC(=O)CCc1ccc(S(=O)(=O)NC(C)(C)C)cc1.
What is the InChIKey of 3-[4-(tert-butylsulfamoyl)phenyl]-N-[(2-methoxyphenyl)methyl]propanamide?
The InChIKey is JJYHJUDEZZYZKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N2O4S/c1-21(2,3)23-28(25,26)18-12-9-16(10-13-18)11-14-20(24)22-15-17-7-5-6-8-19(17)27-4/h5-10,12-13,23H,11,14-15H2,1-4H3,(H,22,24).
What are the key properties of 3-[4-(tert-butylsulfamoyl)phenyl]-N-[(2-methoxyphenyl)methyl]propanamide?
3-[4-(tert-butylsulfamoyl)phenyl]-N-[(2-methoxyphenyl)methyl]propanamide has a molecular weight of 404.53 g/mol, XLogP of 3.02, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(tert-butylsulfamoyl)phenyl]-N-[(2-methoxyphenyl)methyl]propanamide is sourced from PubChem (CID 2206104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).