N-[(3R)-2-methylpentan-3-yl]-4-(4-methylsulfonylphenoxy)butanamide

C17H27NO4S — CID 95149631

IUPACN-[(3R)-2-methylpentan-3-yl]-4-(4-methylsulfonylphenoxy)butanamide
SMILESCC[C@@H](NC(=O)CCCOc1ccc(S(C)(=O)=O)cc1)C(C)C
InChIInChI=1S/C17H27NO4S/c1-5-16(13(2)3)18-17(19)7-6-12-22-14-8-10-15(11-9-14)23(4,20)21/h8-11,13,16H,5-7,12H2,1-4H3,(H,18,19)/t16-/m1/s1
InChIKeyHOYLSBLNJMSHDW-MRXNPFEDSA-N
MW341.47 g/mol
LogP2.80
Rot. Bonds9

About N-[(3R)-2-methylpentan-3-yl]-4-(4-methylsulfonylphenoxy)butanamide

N-[(3R)-2-methylpentan-3-yl]-4-(4-methylsulfonylphenoxy)butanamide (PubChem CID 95149631) has the molecular formula C17H27NO4S and a molecular weight of 341.47 g/mol. Its IUPAC name is N-[(3R)-2-methylpentan-3-yl]-4-(4-methylsulfonylphenoxy)butanamide.

Molecular Properties

Compound NameN-[(3R)-2-methylpentan-3-yl]-4-(4-methylsulfonylphenoxy)butanamide
PubChem CID95149631
Molecular FormulaC17H27NO4S
Molecular Weight341.47 g/mol
Exact Mass341.17
IUPAC NameN-[(3R)-2-methylpentan-3-yl]-4-(4-methylsulfonylphenoxy)butanamide
SMILESCC[C@@H](NC(=O)CCCOc1ccc(S(C)(=O)=O)cc1)C(C)C
InChIInChI=1S/C17H27NO4S/c1-5-16(13(2)3)18-17(19)7-6-12-22-14-8-10-15(11-9-14)23(4,20)21/h8-11,13,16H,5-7,12H2,1-4H3,(H,18,19)/t16-/m1/s1
InChIKeyHOYLSBLNJMSHDW-MRXNPFEDSA-N
XLogP2.80
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.47
LogP ≤ 52.80
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-[(2S)-3-methylbutan-2-yl]-4-(4-methylsulfonylphenoxy)butanamide
CID 94813249
(2S)-2-[4-(4-methylsulfonylphenoxy)butanoylamino]propanoic acid
CID 119237843
N-methylsulfonyl-4-(4-methylsulfonylphenoxy)butanamide
CID 56800043
6-(4-methylsulfonylphenoxy)hexan-3-one
CID 106801965
4-[4-(4-methylsulfonylphenoxy)butanoylamino]butanoic acid
CID 119170534
methyl (4S)-4-[4-(4-methylsulfonylphenoxy)butanoylamino]-5-phenylpentanoate
CID 97251004
N-benzyl-4-(4-methylsulfonylphenoxy)butanamide
CID 51096243
N-(2-amino-1-cyclohexylethyl)-4-(4-methylsulfonylphenoxy)butanamide;hydrochloride
CID 119592068
N-butan-2-yl-4-(4-methoxyphenoxy)butanamide
CID 19175097
N-methyl-4-(4-methylsulfonylphenoxy)-N-[(2S)-pentan-2-yl]butanamide
CID 94815849
N-(3-amino-2-methylpropyl)-3-(4-methylsulfonylphenoxy)propanamide;hydrochloride
CID 119997074
(2S,3S)-3-methyl-2-(4-phenoxybutanoylamino)pentanoic acid
CID 61138065

Frequently Asked Questions

What is the IUPAC name of N-[(3R)-2-methylpentan-3-yl]-4-(4-methylsulfonylphenoxy)butanamide?
The IUPAC name of N-[(3R)-2-methylpentan-3-yl]-4-(4-methylsulfonylphenoxy)butanamide (CID 95149631) is N-[(3R)-2-methylpentan-3-yl]-4-(4-methylsulfonylphenoxy)butanamide.
What is the SMILES notation for N-[(3R)-2-methylpentan-3-yl]-4-(4-methylsulfonylphenoxy)butanamide?
The canonical SMILES for N-[(3R)-2-methylpentan-3-yl]-4-(4-methylsulfonylphenoxy)butanamide is CC[C@@H](NC(=O)CCCOc1ccc(S(C)(=O)=O)cc1)C(C)C.
What is the InChIKey of N-[(3R)-2-methylpentan-3-yl]-4-(4-methylsulfonylphenoxy)butanamide?
The InChIKey is HOYLSBLNJMSHDW-MRXNPFEDSA-N. The full InChI is InChI=1S/C17H27NO4S/c1-5-16(13(2)3)18-17(19)7-6-12-22-14-8-10-15(11-9-14)23(4,20)21/h8-11,13,16H,5-7,12H2,1-4H3,(H,18,19)/t16-/m1/s1.
What are the key properties of N-[(3R)-2-methylpentan-3-yl]-4-(4-methylsulfonylphenoxy)butanamide?
N-[(3R)-2-methylpentan-3-yl]-4-(4-methylsulfonylphenoxy)butanamide has a molecular weight of 341.47 g/mol, XLogP of 2.80, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3R)-2-methylpentan-3-yl]-4-(4-methylsulfonylphenoxy)butanamide is sourced from PubChem (CID 95149631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).