3-benzylsulfonyl-N-[5-(diethylsulfamoyl)-2-methoxyphenyl]propanamide

C21H28N2O6S2 — CID 2973048

IUPAC3-benzylsulfonyl-N-[5-(diethylsulfamoyl)-2-methoxyphenyl]propanamide
SMILESCCN(CC)S(=O)(=O)c1ccc(OC)c(NC(=O)CCS(=O)(=O)Cc2ccccc2)c1
InChIInChI=1S/C21H28N2O6S2/c1-4-23(5-2)31(27,28)18-11-12-20(29-3)19(15-18)22-21(24)13-14-30(25,26)16-17-9-7-6-8-10-17/h6-12,15H,4-5,13-14,16H2,1-3H3,(H,22,24)
InChIKeyJNELKRYOLDODDJ-UHFFFAOYSA-N
MW468.60 g/mol
LogP2.67
Rot. Bonds11

About 3-benzylsulfonyl-N-[5-(diethylsulfamoyl)-2-methoxyphenyl]propanamide

3-benzylsulfonyl-N-[5-(diethylsulfamoyl)-2-methoxyphenyl]propanamide (PubChem CID 2973048) has the molecular formula C21H28N2O6S2 and a molecular weight of 468.60 g/mol. Its IUPAC name is 3-benzylsulfonyl-N-[5-(diethylsulfamoyl)-2-methoxyphenyl]propanamide.

Molecular Properties

Compound Name3-benzylsulfonyl-N-[5-(diethylsulfamoyl)-2-methoxyphenyl]propanamide
PubChem CID2973048
Molecular FormulaC21H28N2O6S2
Molecular Weight468.60 g/mol
Exact Mass468.14
IUPAC Name3-benzylsulfonyl-N-[5-(diethylsulfamoyl)-2-methoxyphenyl]propanamide
SMILESCCN(CC)S(=O)(=O)c1ccc(OC)c(NC(=O)CCS(=O)(=O)Cc2ccccc2)c1
InChIInChI=1S/C21H28N2O6S2/c1-4-23(5-2)31(27,28)18-11-12-20(29-3)19(15-18)22-21(24)13-14-30(25,26)16-17-9-7-6-8-10-17/h6-12,15H,4-5,13-14,16H2,1-3H3,(H,22,24)
InChIKeyJNELKRYOLDODDJ-UHFFFAOYSA-N
XLogP2.67
TPSA109.85 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.60
LogP ≤ 52.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

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CID 4689808
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CID 4800134
N-(2-ethylphenyl)-3-(4-methoxyphenyl)sulfonylpropanamide
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Frequently Asked Questions

What is the IUPAC name of 3-benzylsulfonyl-N-[5-(diethylsulfamoyl)-2-methoxyphenyl]propanamide?
The IUPAC name of 3-benzylsulfonyl-N-[5-(diethylsulfamoyl)-2-methoxyphenyl]propanamide (CID 2973048) is 3-benzylsulfonyl-N-[5-(diethylsulfamoyl)-2-methoxyphenyl]propanamide.
What is the SMILES notation for 3-benzylsulfonyl-N-[5-(diethylsulfamoyl)-2-methoxyphenyl]propanamide?
The canonical SMILES for 3-benzylsulfonyl-N-[5-(diethylsulfamoyl)-2-methoxyphenyl]propanamide is CCN(CC)S(=O)(=O)c1ccc(OC)c(NC(=O)CCS(=O)(=O)Cc2ccccc2)c1.
What is the InChIKey of 3-benzylsulfonyl-N-[5-(diethylsulfamoyl)-2-methoxyphenyl]propanamide?
The InChIKey is JNELKRYOLDODDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N2O6S2/c1-4-23(5-2)31(27,28)18-11-12-20(29-3)19(15-18)22-21(24)13-14-30(25,26)16-17-9-7-6-8-10-17/h6-12,15H,4-5,13-14,16H2,1-3H3,(H,22,24).
What are the key properties of 3-benzylsulfonyl-N-[5-(diethylsulfamoyl)-2-methoxyphenyl]propanamide?
3-benzylsulfonyl-N-[5-(diethylsulfamoyl)-2-methoxyphenyl]propanamide has a molecular weight of 468.60 g/mol, XLogP of 2.67, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzylsulfonyl-N-[5-(diethylsulfamoyl)-2-methoxyphenyl]propanamide is sourced from PubChem (CID 2973048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).