3-ethylsulfanyl-N-(3-methoxyphenyl)sulfonylpropanamide

C12H17NO4S2 — CID 47480123

IUPAC3-ethylsulfanyl-N-(3-methoxyphenyl)sulfonylpropanamide
SMILESCCSCCC(=O)NS(=O)(=O)c1cccc(OC)c1
InChIInChI=1S/C12H17NO4S2/c1-3-18-8-7-12(14)13-19(15,16)11-6-4-5-10(9-11)17-2/h4-6,9H,3,7-8H2,1-2H3,(H,13,14)
InChIKeyWHRDYRNAECRRED-UHFFFAOYSA-N
MW303.41 g/mol
LogP1.64
Rot. Bonds7

About 3-ethylsulfanyl-N-(3-methoxyphenyl)sulfonylpropanamide

3-ethylsulfanyl-N-(3-methoxyphenyl)sulfonylpropanamide (PubChem CID 47480123) has the molecular formula C12H17NO4S2 and a molecular weight of 303.41 g/mol. Its IUPAC name is 3-ethylsulfanyl-N-(3-methoxyphenyl)sulfonylpropanamide.

Molecular Properties

Compound Name3-ethylsulfanyl-N-(3-methoxyphenyl)sulfonylpropanamide
PubChem CID47480123
Molecular FormulaC12H17NO4S2
Molecular Weight303.41 g/mol
Exact Mass303.06
IUPAC Name3-ethylsulfanyl-N-(3-methoxyphenyl)sulfonylpropanamide
SMILESCCSCCC(=O)NS(=O)(=O)c1cccc(OC)c1
InChIInChI=1S/C12H17NO4S2/c1-3-18-8-7-12(14)13-19(15,16)11-6-4-5-10(9-11)17-2/h4-6,9H,3,7-8H2,1-2H3,(H,13,14)
InChIKeyWHRDYRNAECRRED-UHFFFAOYSA-N
XLogP1.64
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.41
LogP ≤ 51.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-(benzenesulfonyl)-2-(3-methoxyphenyl)acetamide
CID 139754173
(2R)-2-ethoxy-N-(3-methoxyphenyl)sulfonylpropanamide
CID 95276135
[(3-methoxyphenyl)sulfonylamino] butanoate
CID 90797879
3-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]-N-(3-methoxyphenyl)sulfonylpropanamide
CID 86868974
N-(3-methoxyphenyl)sulfonyloxane-4-carboxamide
CID 71935616
N-(2-hydroxyethyl)-3-methoxybenzenesulfonamide
CID 81258228
N-(2,4-difluorophenyl)sulfonyl-3-ethylsulfanylpropanamide
CID 47052052
ethyl 4-[(3-methoxyphenyl)sulfonylamino]butanoate
CID 81259857
6-[(3-methoxyphenyl)sulfonylamino]hexanoic acid
CID 68502210
2-hydroxy-4-[(3-methoxyphenyl)sulfonylamino]butanoic acid
CID 107835264
methyl 2-[(3-methoxyphenyl)sulfonylamino]propanoate
CID 81260226
(2R)-3-hydroxy-2-[(3-methoxyphenyl)sulfonylamino]propanoic acid
CID 69117008

Frequently Asked Questions

What is the IUPAC name of 3-ethylsulfanyl-N-(3-methoxyphenyl)sulfonylpropanamide?
The IUPAC name of 3-ethylsulfanyl-N-(3-methoxyphenyl)sulfonylpropanamide (CID 47480123) is 3-ethylsulfanyl-N-(3-methoxyphenyl)sulfonylpropanamide.
What is the SMILES notation for 3-ethylsulfanyl-N-(3-methoxyphenyl)sulfonylpropanamide?
The canonical SMILES for 3-ethylsulfanyl-N-(3-methoxyphenyl)sulfonylpropanamide is CCSCCC(=O)NS(=O)(=O)c1cccc(OC)c1.
What is the InChIKey of 3-ethylsulfanyl-N-(3-methoxyphenyl)sulfonylpropanamide?
The InChIKey is WHRDYRNAECRRED-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17NO4S2/c1-3-18-8-7-12(14)13-19(15,16)11-6-4-5-10(9-11)17-2/h4-6,9H,3,7-8H2,1-2H3,(H,13,14).
What are the key properties of 3-ethylsulfanyl-N-(3-methoxyphenyl)sulfonylpropanamide?
3-ethylsulfanyl-N-(3-methoxyphenyl)sulfonylpropanamide has a molecular weight of 303.41 g/mol, XLogP of 1.64, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethylsulfanyl-N-(3-methoxyphenyl)sulfonylpropanamide is sourced from PubChem (CID 47480123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).