3-[(3-chlorophenyl)methylsulfonyl]-N-[(2,4-dimethoxyphenyl)methyl]propanamide

C19H22ClNO5S — CID 4119956

IUPAC3-[(3-chlorophenyl)methylsulfonyl]-N-[(2,4-dimethoxyphenyl)methyl]propanamide
SMILESCOc1ccc(CNC(=O)CCS(=O)(=O)Cc2cccc(Cl)c2)c(OC)c1
InChIInChI=1S/C19H22ClNO5S/c1-25-17-7-6-15(18(11-17)26-2)12-21-19(22)8-9-27(23,24)13-14-4-3-5-16(20)10-14/h3-7,10-11H,8-9,12-13H2,1-2H3,(H,21,22)
InChIKeyPJIMLWHXQGJEHQ-UHFFFAOYSA-N
MW411.91 g/mol
LogP2.98
Rot. Bonds9

About 3-[(3-chlorophenyl)methylsulfonyl]-N-[(2,4-dimethoxyphenyl)methyl]propanamide

3-[(3-chlorophenyl)methylsulfonyl]-N-[(2,4-dimethoxyphenyl)methyl]propanamide (PubChem CID 4119956) has the molecular formula C19H22ClNO5S and a molecular weight of 411.91 g/mol. Its IUPAC name is 3-[(3-chlorophenyl)methylsulfonyl]-N-[(2,4-dimethoxyphenyl)methyl]propanamide.

Molecular Properties

Compound Name3-[(3-chlorophenyl)methylsulfonyl]-N-[(2,4-dimethoxyphenyl)methyl]propanamide
PubChem CID4119956
Molecular FormulaC19H22ClNO5S
Molecular Weight411.91 g/mol
Exact Mass411.09
IUPAC Name3-[(3-chlorophenyl)methylsulfonyl]-N-[(2,4-dimethoxyphenyl)methyl]propanamide
SMILESCOc1ccc(CNC(=O)CCS(=O)(=O)Cc2cccc(Cl)c2)c(OC)c1
InChIInChI=1S/C19H22ClNO5S/c1-25-17-7-6-15(18(11-17)26-2)12-21-19(22)8-9-27(23,24)13-14-4-3-5-16(20)10-14/h3-7,10-11H,8-9,12-13H2,1-2H3,(H,21,22)
InChIKeyPJIMLWHXQGJEHQ-UHFFFAOYSA-N
XLogP2.98
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.91
LogP ≤ 52.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[(3-chlorophenyl)methylsulfonyl]-N-[(2,4-dimethoxyphenyl)methyl]propanamide?
The IUPAC name of 3-[(3-chlorophenyl)methylsulfonyl]-N-[(2,4-dimethoxyphenyl)methyl]propanamide (CID 4119956) is 3-[(3-chlorophenyl)methylsulfonyl]-N-[(2,4-dimethoxyphenyl)methyl]propanamide.
What is the SMILES notation for 3-[(3-chlorophenyl)methylsulfonyl]-N-[(2,4-dimethoxyphenyl)methyl]propanamide?
The canonical SMILES for 3-[(3-chlorophenyl)methylsulfonyl]-N-[(2,4-dimethoxyphenyl)methyl]propanamide is COc1ccc(CNC(=O)CCS(=O)(=O)Cc2cccc(Cl)c2)c(OC)c1.
What is the InChIKey of 3-[(3-chlorophenyl)methylsulfonyl]-N-[(2,4-dimethoxyphenyl)methyl]propanamide?
The InChIKey is PJIMLWHXQGJEHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22ClNO5S/c1-25-17-7-6-15(18(11-17)26-2)12-21-19(22)8-9-27(23,24)13-14-4-3-5-16(20)10-14/h3-7,10-11H,8-9,12-13H2,1-2H3,(H,21,22).
What are the key properties of 3-[(3-chlorophenyl)methylsulfonyl]-N-[(2,4-dimethoxyphenyl)methyl]propanamide?
3-[(3-chlorophenyl)methylsulfonyl]-N-[(2,4-dimethoxyphenyl)methyl]propanamide has a molecular weight of 411.91 g/mol, XLogP of 2.98, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3-chlorophenyl)methylsulfonyl]-N-[(2,4-dimethoxyphenyl)methyl]propanamide is sourced from PubChem (CID 4119956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).