N-methyl-4-(4-methylsulfonylphenoxy)-N-[(2S)-pentan-2-yl]butanamide

C17H27NO4S — CID 94815849

IUPACN-methyl-4-(4-methylsulfonylphenoxy)-N-[(2S)-pentan-2-yl]butanamide
SMILESCCC[C@H](C)N(C)C(=O)CCCOc1ccc(S(C)(=O)=O)cc1
InChIInChI=1S/C17H27NO4S/c1-5-7-14(2)18(3)17(19)8-6-13-22-15-9-11-16(12-10-15)23(4,20)21/h9-12,14H,5-8,13H2,1-4H3/t14-/m0/s1
InChIKeyFDOSUIBKGZKVDD-AWEZNQCLSA-N
MW341.47 g/mol
LogP2.90
Rot. Bonds9

About N-methyl-4-(4-methylsulfonylphenoxy)-N-[(2S)-pentan-2-yl]butanamide

N-methyl-4-(4-methylsulfonylphenoxy)-N-[(2S)-pentan-2-yl]butanamide (PubChem CID 94815849) has the molecular formula C17H27NO4S and a molecular weight of 341.47 g/mol. Its IUPAC name is N-methyl-4-(4-methylsulfonylphenoxy)-N-[(2S)-pentan-2-yl]butanamide.

Molecular Properties

Compound NameN-methyl-4-(4-methylsulfonylphenoxy)-N-[(2S)-pentan-2-yl]butanamide
PubChem CID94815849
Molecular FormulaC17H27NO4S
Molecular Weight341.47 g/mol
Exact Mass341.17
IUPAC NameN-methyl-4-(4-methylsulfonylphenoxy)-N-[(2S)-pentan-2-yl]butanamide
SMILESCCC[C@H](C)N(C)C(=O)CCCOc1ccc(S(C)(=O)=O)cc1
InChIInChI=1S/C17H27NO4S/c1-5-7-14(2)18(3)17(19)8-6-13-22-15-9-11-16(12-10-15)23(4,20)21/h9-12,14H,5-8,13H2,1-4H3/t14-/m0/s1
InChIKeyFDOSUIBKGZKVDD-AWEZNQCLSA-N
XLogP2.90
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.47
LogP ≤ 52.90
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

2-[methyl-[3-(4-methylsulfonylphenoxy)propanoyl]amino]propanoic acid
CID 119358763
2-[4-(4-methylsulfonylphenoxy)butanoyl-propan-2-ylamino]acetic acid
CID 119198017
N-methyl-N-[1-(4-methylsulfonylphenyl)ethyl]-3-phenoxypropanamide
CID 75870195
6-(4-methylsulfonylphenoxy)hexan-3-one
CID 106801965
4-(4-methoxyphenoxy)-N-methyl-N-propan-2-ylbutanamide
CID 86920290
N-methyl-N-[1-(4-methylsulfonylphenyl)ethyl]hexanamide
CID 75870203
2-amino-N-methyl-N-[3-(4-methylsulfonylphenoxy)propyl]pentanamide;hydrochloride
CID 119306190
2-methyl-3-[methyl-[5-(4-methylsulfonylphenoxy)pentanoyl]amino]propanoic acid
CID 122111798
N-(cyclopropylmethyl)-N-methyl-4-(4-methylsulfonylphenoxy)butanamide
CID 51096284
N-[(2S)-3-methylbutan-2-yl]-4-(4-methylsulfonylphenoxy)butanamide
CID 94813249
4-amino-N-methyl-N-[3-(4-methylsulfonylphenoxy)propyl]butanamide
CID 119306199
N-(1-aminopropan-2-yl)-4-(4-fluorophenoxy)-N-methylbutanamide
CID 119582440

Frequently Asked Questions

What is the IUPAC name of N-methyl-4-(4-methylsulfonylphenoxy)-N-[(2S)-pentan-2-yl]butanamide?
The IUPAC name of N-methyl-4-(4-methylsulfonylphenoxy)-N-[(2S)-pentan-2-yl]butanamide (CID 94815849) is N-methyl-4-(4-methylsulfonylphenoxy)-N-[(2S)-pentan-2-yl]butanamide.
What is the SMILES notation for N-methyl-4-(4-methylsulfonylphenoxy)-N-[(2S)-pentan-2-yl]butanamide?
The canonical SMILES for N-methyl-4-(4-methylsulfonylphenoxy)-N-[(2S)-pentan-2-yl]butanamide is CCC[C@H](C)N(C)C(=O)CCCOc1ccc(S(C)(=O)=O)cc1.
What is the InChIKey of N-methyl-4-(4-methylsulfonylphenoxy)-N-[(2S)-pentan-2-yl]butanamide?
The InChIKey is FDOSUIBKGZKVDD-AWEZNQCLSA-N. The full InChI is InChI=1S/C17H27NO4S/c1-5-7-14(2)18(3)17(19)8-6-13-22-15-9-11-16(12-10-15)23(4,20)21/h9-12,14H,5-8,13H2,1-4H3/t14-/m0/s1.
What are the key properties of N-methyl-4-(4-methylsulfonylphenoxy)-N-[(2S)-pentan-2-yl]butanamide?
N-methyl-4-(4-methylsulfonylphenoxy)-N-[(2S)-pentan-2-yl]butanamide has a molecular weight of 341.47 g/mol, XLogP of 2.90, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-4-(4-methylsulfonylphenoxy)-N-[(2S)-pentan-2-yl]butanamide is sourced from PubChem (CID 94815849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).