N-[(2S)-3-methylbutan-2-yl]-4-(4-methylsulfonylphenoxy)butanamide

C16H25NO4S — CID 94813249

IUPACN-[(2S)-3-methylbutan-2-yl]-4-(4-methylsulfonylphenoxy)butanamide
SMILESCC(C)[C@H](C)NC(=O)CCCOc1ccc(S(C)(=O)=O)cc1
InChIInChI=1S/C16H25NO4S/c1-12(2)13(3)17-16(18)6-5-11-21-14-7-9-15(10-8-14)22(4,19)20/h7-10,12-13H,5-6,11H2,1-4H3,(H,17,18)/t13-/m0/s1
InChIKeyWFDBJMSOLJQEGN-ZDUSSCGKSA-N
MW327.45 g/mol
LogP2.41
Rot. Bonds8

About N-[(2S)-3-methylbutan-2-yl]-4-(4-methylsulfonylphenoxy)butanamide

N-[(2S)-3-methylbutan-2-yl]-4-(4-methylsulfonylphenoxy)butanamide (PubChem CID 94813249) has the molecular formula C16H25NO4S and a molecular weight of 327.45 g/mol. Its IUPAC name is N-[(2S)-3-methylbutan-2-yl]-4-(4-methylsulfonylphenoxy)butanamide.

Molecular Properties

Compound NameN-[(2S)-3-methylbutan-2-yl]-4-(4-methylsulfonylphenoxy)butanamide
PubChem CID94813249
Molecular FormulaC16H25NO4S
Molecular Weight327.45 g/mol
Exact Mass327.15
IUPAC NameN-[(2S)-3-methylbutan-2-yl]-4-(4-methylsulfonylphenoxy)butanamide
SMILESCC(C)[C@H](C)NC(=O)CCCOc1ccc(S(C)(=O)=O)cc1
InChIInChI=1S/C16H25NO4S/c1-12(2)13(3)17-16(18)6-5-11-21-14-7-9-15(10-8-14)22(4,19)20/h7-10,12-13H,5-6,11H2,1-4H3,(H,17,18)/t13-/m0/s1
InChIKeyWFDBJMSOLJQEGN-ZDUSSCGKSA-N
XLogP2.41
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.45
LogP ≤ 52.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[(3R)-2-methylpentan-3-yl]-4-(4-methylsulfonylphenoxy)butanamide
CID 95149631
(2S)-2-[4-(4-methylsulfonylphenoxy)butanoylamino]propanoic acid
CID 119237843
N-methylsulfonyl-4-(4-methylsulfonylphenoxy)butanamide
CID 56800043
4-[4-(4-methylsulfonylphenoxy)butanoylamino]butanoic acid
CID 119170534
methyl (4S)-4-[4-(4-methylsulfonylphenoxy)butanoylamino]-5-phenylpentanoate
CID 97251004
6-(4-methylsulfonylphenoxy)hexan-3-one
CID 106801965
N-benzyl-4-(4-methylsulfonylphenoxy)butanamide
CID 51096243
N-(2-amino-1-cyclohexylethyl)-4-(4-methylsulfonylphenoxy)butanamide;hydrochloride
CID 119592068
2-[4-(4-methylsulfonylphenoxy)butanoyl-propan-2-ylamino]acetic acid
CID 119198017
4-[[4-(4-methylsulfonylphenoxy)butanoylamino]methyl]benzoic acid
CID 119165399
N-methyl-4-(4-methylsulfonylphenoxy)-N-[(2S)-pentan-2-yl]butanamide
CID 94815849
N-(3-methyl-2-pyridinyl)-4-(4-methylsulfonylphenoxy)butanamide
CID 51096727

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-3-methylbutan-2-yl]-4-(4-methylsulfonylphenoxy)butanamide?
The IUPAC name of N-[(2S)-3-methylbutan-2-yl]-4-(4-methylsulfonylphenoxy)butanamide (CID 94813249) is N-[(2S)-3-methylbutan-2-yl]-4-(4-methylsulfonylphenoxy)butanamide.
What is the SMILES notation for N-[(2S)-3-methylbutan-2-yl]-4-(4-methylsulfonylphenoxy)butanamide?
The canonical SMILES for N-[(2S)-3-methylbutan-2-yl]-4-(4-methylsulfonylphenoxy)butanamide is CC(C)[C@H](C)NC(=O)CCCOc1ccc(S(C)(=O)=O)cc1.
What is the InChIKey of N-[(2S)-3-methylbutan-2-yl]-4-(4-methylsulfonylphenoxy)butanamide?
The InChIKey is WFDBJMSOLJQEGN-ZDUSSCGKSA-N. The full InChI is InChI=1S/C16H25NO4S/c1-12(2)13(3)17-16(18)6-5-11-21-14-7-9-15(10-8-14)22(4,19)20/h7-10,12-13H,5-6,11H2,1-4H3,(H,17,18)/t13-/m0/s1.
What are the key properties of N-[(2S)-3-methylbutan-2-yl]-4-(4-methylsulfonylphenoxy)butanamide?
N-[(2S)-3-methylbutan-2-yl]-4-(4-methylsulfonylphenoxy)butanamide has a molecular weight of 327.45 g/mol, XLogP of 2.41, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-3-methylbutan-2-yl]-4-(4-methylsulfonylphenoxy)butanamide is sourced from PubChem (CID 94813249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).