N,3-dimethyl-N-[3-(3-methylsulfonylphenoxy)propyl]butanamide

C16H25NO4S — CID 49009562

IUPACN,3-dimethyl-N-[3-(3-methylsulfonylphenoxy)propyl]butanamide
SMILESCC(C)CC(=O)N(C)CCCOc1cccc(S(C)(=O)=O)c1
InChIInChI=1S/C16H25NO4S/c1-13(2)11-16(18)17(3)9-6-10-21-14-7-5-8-15(12-14)22(4,19)20/h5,7-8,12-13H,6,9-11H2,1-4H3
InChIKeyPTZDWOWZUYHVAU-UHFFFAOYSA-N
MW327.45 g/mol
LogP2.36
Rot. Bonds8

About N,3-dimethyl-N-[3-(3-methylsulfonylphenoxy)propyl]butanamide

N,3-dimethyl-N-[3-(3-methylsulfonylphenoxy)propyl]butanamide (PubChem CID 49009562) has the molecular formula C16H25NO4S and a molecular weight of 327.45 g/mol. Its IUPAC name is N,3-dimethyl-N-[3-(3-methylsulfonylphenoxy)propyl]butanamide.

Molecular Properties

Compound NameN,3-dimethyl-N-[3-(3-methylsulfonylphenoxy)propyl]butanamide
PubChem CID49009562
Molecular FormulaC16H25NO4S
Molecular Weight327.45 g/mol
Exact Mass327.15
IUPAC NameN,3-dimethyl-N-[3-(3-methylsulfonylphenoxy)propyl]butanamide
SMILESCC(C)CC(=O)N(C)CCCOc1cccc(S(C)(=O)=O)c1
InChIInChI=1S/C16H25NO4S/c1-13(2)11-16(18)17(3)9-6-10-21-14-7-5-8-15(12-14)22(4,19)20/h5,7-8,12-13H,6,9-11H2,1-4H3
InChIKeyPTZDWOWZUYHVAU-UHFFFAOYSA-N
XLogP2.36
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.45
LogP ≤ 52.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-amino-N-methyl-N-[3-(3-methylsulfonylphenoxy)propyl]-3-phenylpropanamide
CID 119950695
(2S)-2-amino-N-methyl-N-[3-(3-methylsulfonylphenoxy)propyl]propanamide;hydrochloride
CID 119306134
(2S)-2-amino-N,4-dimethyl-N-[3-(3-methylsulfonylphenoxy)propyl]pentanamide;hydrochloride
CID 119753772
2-(4-aminophenyl)-N-methyl-N-[3-(3-methylsulfonylphenoxy)propyl]acetamide;hydrochloride
CID 119753730
3-(3-methylsulfonylphenoxy)propanamide
CID 55149798
4-(3-methylsulfonylphenoxy)butan-1-ol
CID 43612928
(2R)-N-(tert-butylcarbamoyl)-2-[methyl-[3-(3-methylsulfonylphenoxy)propyl]amino]propanamide
CID 95344181
3-amino-N-methyl-N-[3-(3-methylsulfonylphenoxy)propyl]cyclopentane-1-carboxamide;hydrochloride
CID 119753734
N-(2-cyanoethyl)-N-methyl-2-(3-methylsulfonylphenoxy)acetamide
CID 43803923
4-methoxy-N-methyl-N-[3-(3-methylsulfonylphenoxy)propyl]piperidine-4-carboxamide;hydrochloride
CID 119753760
2-[methyl-[3-(3-methylsulfonylphenoxy)propyl]amino]-N-(3-methyl-1,2-oxazol-5-yl)propanamide
CID 48941722
N-methyl-N-[3-(3-methylsulfonylphenoxy)propyl]-1,3-thiazolidine-4-carboxamide;hydrochloride
CID 119306128

Frequently Asked Questions

What is the IUPAC name of N,3-dimethyl-N-[3-(3-methylsulfonylphenoxy)propyl]butanamide?
The IUPAC name of N,3-dimethyl-N-[3-(3-methylsulfonylphenoxy)propyl]butanamide (CID 49009562) is N,3-dimethyl-N-[3-(3-methylsulfonylphenoxy)propyl]butanamide.
What is the SMILES notation for N,3-dimethyl-N-[3-(3-methylsulfonylphenoxy)propyl]butanamide?
The canonical SMILES for N,3-dimethyl-N-[3-(3-methylsulfonylphenoxy)propyl]butanamide is CC(C)CC(=O)N(C)CCCOc1cccc(S(C)(=O)=O)c1.
What is the InChIKey of N,3-dimethyl-N-[3-(3-methylsulfonylphenoxy)propyl]butanamide?
The InChIKey is PTZDWOWZUYHVAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25NO4S/c1-13(2)11-16(18)17(3)9-6-10-21-14-7-5-8-15(12-14)22(4,19)20/h5,7-8,12-13H,6,9-11H2,1-4H3.
What are the key properties of N,3-dimethyl-N-[3-(3-methylsulfonylphenoxy)propyl]butanamide?
N,3-dimethyl-N-[3-(3-methylsulfonylphenoxy)propyl]butanamide has a molecular weight of 327.45 g/mol, XLogP of 2.36, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N,3-dimethyl-N-[3-(3-methylsulfonylphenoxy)propyl]butanamide is sourced from PubChem (CID 49009562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).