N-[(4-ethoxy-3-methoxyphenyl)methyl]-3-[(2-methylphenyl)methylsulfonyl]propanamide

C21H27NO5S — CID 3659640

IUPACN-[(4-ethoxy-3-methoxyphenyl)methyl]-3-[(2-methylphenyl)methylsulfonyl]propanamide
SMILESCCOc1ccc(CNC(=O)CCS(=O)(=O)Cc2ccccc2C)cc1OC
InChIInChI=1S/C21H27NO5S/c1-4-27-19-10-9-17(13-20(19)26-3)14-22-21(23)11-12-28(24,25)15-18-8-6-5-7-16(18)2/h5-10,13H,4,11-12,14-15H2,1-3H3,(H,22,23)
InChIKeyBCJIVEGUMJYEHA-UHFFFAOYSA-N
MW405.52 g/mol
LogP3.02
Rot. Bonds10

About N-[(4-ethoxy-3-methoxyphenyl)methyl]-3-[(2-methylphenyl)methylsulfonyl]propanamide

N-[(4-ethoxy-3-methoxyphenyl)methyl]-3-[(2-methylphenyl)methylsulfonyl]propanamide (PubChem CID 3659640) has the molecular formula C21H27NO5S and a molecular weight of 405.52 g/mol. Its IUPAC name is N-[(4-ethoxy-3-methoxyphenyl)methyl]-3-[(2-methylphenyl)methylsulfonyl]propanamide.

Molecular Properties

Compound NameN-[(4-ethoxy-3-methoxyphenyl)methyl]-3-[(2-methylphenyl)methylsulfonyl]propanamide
PubChem CID3659640
Molecular FormulaC21H27NO5S
Molecular Weight405.52 g/mol
Exact Mass405.16
IUPAC NameN-[(4-ethoxy-3-methoxyphenyl)methyl]-3-[(2-methylphenyl)methylsulfonyl]propanamide
SMILESCCOc1ccc(CNC(=O)CCS(=O)(=O)Cc2ccccc2C)cc1OC
InChIInChI=1S/C21H27NO5S/c1-4-27-19-10-9-17(13-20(19)26-3)14-22-21(23)11-12-28(24,25)15-18-8-6-5-7-16(18)2/h5-10,13H,4,11-12,14-15H2,1-3H3,(H,22,23)
InChIKeyBCJIVEGUMJYEHA-UHFFFAOYSA-N
XLogP3.02
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.52
LogP ≤ 53.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[(4-ethoxy-3-methoxyphenyl)methyl]-3-[(2-methylphenyl)methylsulfonyl]propanamide?
The IUPAC name of N-[(4-ethoxy-3-methoxyphenyl)methyl]-3-[(2-methylphenyl)methylsulfonyl]propanamide (CID 3659640) is N-[(4-ethoxy-3-methoxyphenyl)methyl]-3-[(2-methylphenyl)methylsulfonyl]propanamide.
What is the SMILES notation for N-[(4-ethoxy-3-methoxyphenyl)methyl]-3-[(2-methylphenyl)methylsulfonyl]propanamide?
The canonical SMILES for N-[(4-ethoxy-3-methoxyphenyl)methyl]-3-[(2-methylphenyl)methylsulfonyl]propanamide is CCOc1ccc(CNC(=O)CCS(=O)(=O)Cc2ccccc2C)cc1OC.
What is the InChIKey of N-[(4-ethoxy-3-methoxyphenyl)methyl]-3-[(2-methylphenyl)methylsulfonyl]propanamide?
The InChIKey is BCJIVEGUMJYEHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27NO5S/c1-4-27-19-10-9-17(13-20(19)26-3)14-22-21(23)11-12-28(24,25)15-18-8-6-5-7-16(18)2/h5-10,13H,4,11-12,14-15H2,1-3H3,(H,22,23).
What are the key properties of N-[(4-ethoxy-3-methoxyphenyl)methyl]-3-[(2-methylphenyl)methylsulfonyl]propanamide?
N-[(4-ethoxy-3-methoxyphenyl)methyl]-3-[(2-methylphenyl)methylsulfonyl]propanamide has a molecular weight of 405.52 g/mol, XLogP of 3.02, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-ethoxy-3-methoxyphenyl)methyl]-3-[(2-methylphenyl)methylsulfonyl]propanamide is sourced from PubChem (CID 3659640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).