N-(3,3-dimethylbutylsulfonyl)-3-(3,5-dimethylphenoxy)propanamide

C17H27NO4S — CID 86944025

IUPACN-(3,3-dimethylbutylsulfonyl)-3-(3,5-dimethylphenoxy)propanamide
SMILESCc1cc(C)cc(OCCC(=O)NS(=O)(=O)CCC(C)(C)C)c1
InChIInChI=1S/C17H27NO4S/c1-13-10-14(2)12-15(11-13)22-8-6-16(19)18-23(20,21)9-7-17(3,4)5/h10-12H,6-9H2,1-5H3,(H,18,19)
InChIKeyLBGNGADTFDEGRU-UHFFFAOYSA-N
MW341.47 g/mol
LogP2.95
Rot. Bonds7

About N-(3,3-dimethylbutylsulfonyl)-3-(3,5-dimethylphenoxy)propanamide

N-(3,3-dimethylbutylsulfonyl)-3-(3,5-dimethylphenoxy)propanamide (PubChem CID 86944025) has the molecular formula C17H27NO4S and a molecular weight of 341.47 g/mol. Its IUPAC name is N-(3,3-dimethylbutylsulfonyl)-3-(3,5-dimethylphenoxy)propanamide.

Molecular Properties

Compound NameN-(3,3-dimethylbutylsulfonyl)-3-(3,5-dimethylphenoxy)propanamide
PubChem CID86944025
Molecular FormulaC17H27NO4S
Molecular Weight341.47 g/mol
Exact Mass341.17
IUPAC NameN-(3,3-dimethylbutylsulfonyl)-3-(3,5-dimethylphenoxy)propanamide
SMILESCc1cc(C)cc(OCCC(=O)NS(=O)(=O)CCC(C)(C)C)c1
InChIInChI=1S/C17H27NO4S/c1-13-10-14(2)12-15(11-13)22-8-6-16(19)18-23(20,21)9-7-17(3,4)5/h10-12H,6-9H2,1-5H3,(H,18,19)
InChIKeyLBGNGADTFDEGRU-UHFFFAOYSA-N
XLogP2.95
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.47
LogP ≤ 52.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-(3,3-dimethylbutylsulfonyl)-3-(3,5-dimethylphenoxy)propanamide?
The IUPAC name of N-(3,3-dimethylbutylsulfonyl)-3-(3,5-dimethylphenoxy)propanamide (CID 86944025) is N-(3,3-dimethylbutylsulfonyl)-3-(3,5-dimethylphenoxy)propanamide.
What is the SMILES notation for N-(3,3-dimethylbutylsulfonyl)-3-(3,5-dimethylphenoxy)propanamide?
The canonical SMILES for N-(3,3-dimethylbutylsulfonyl)-3-(3,5-dimethylphenoxy)propanamide is Cc1cc(C)cc(OCCC(=O)NS(=O)(=O)CCC(C)(C)C)c1.
What is the InChIKey of N-(3,3-dimethylbutylsulfonyl)-3-(3,5-dimethylphenoxy)propanamide?
The InChIKey is LBGNGADTFDEGRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27NO4S/c1-13-10-14(2)12-15(11-13)22-8-6-16(19)18-23(20,21)9-7-17(3,4)5/h10-12H,6-9H2,1-5H3,(H,18,19).
What are the key properties of N-(3,3-dimethylbutylsulfonyl)-3-(3,5-dimethylphenoxy)propanamide?
N-(3,3-dimethylbutylsulfonyl)-3-(3,5-dimethylphenoxy)propanamide has a molecular weight of 341.47 g/mol, XLogP of 2.95, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3,3-dimethylbutylsulfonyl)-3-(3,5-dimethylphenoxy)propanamide is sourced from PubChem (CID 86944025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).