N-methylsulfonyl-4-(4-methylsulfonylphenoxy)butanamide

C12H17NO6S2 — CID 56800043

IUPACN-methylsulfonyl-4-(4-methylsulfonylphenoxy)butanamide
SMILESCS(=O)(=O)NC(=O)CCCOc1ccc(S(C)(=O)=O)cc1
InChIInChI=1S/C12H17NO6S2/c1-20(15,16)11-7-5-10(6-8-11)19-9-3-4-12(14)13-21(2,17)18/h5-8H,3-4,9H2,1-2H3,(H,13,14)
InChIKeyAPXDTQAWIRPQCX-UHFFFAOYSA-N
MW335.40 g/mol
LogP0.32
Rot. Bonds7

About N-methylsulfonyl-4-(4-methylsulfonylphenoxy)butanamide

N-methylsulfonyl-4-(4-methylsulfonylphenoxy)butanamide (PubChem CID 56800043) has the molecular formula C12H17NO6S2 and a molecular weight of 335.40 g/mol. Its IUPAC name is N-methylsulfonyl-4-(4-methylsulfonylphenoxy)butanamide.

Molecular Properties

Compound NameN-methylsulfonyl-4-(4-methylsulfonylphenoxy)butanamide
PubChem CID56800043
Molecular FormulaC12H17NO6S2
Molecular Weight335.40 g/mol
Exact Mass335.05
IUPAC NameN-methylsulfonyl-4-(4-methylsulfonylphenoxy)butanamide
SMILESCS(=O)(=O)NC(=O)CCCOc1ccc(S(C)(=O)=O)cc1
InChIInChI=1S/C12H17NO6S2/c1-20(15,16)11-7-5-10(6-8-11)19-9-3-4-12(14)13-21(2,17)18/h5-8H,3-4,9H2,1-2H3,(H,13,14)
InChIKeyAPXDTQAWIRPQCX-UHFFFAOYSA-N
XLogP0.32
TPSA106.61 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.40
LogP ≤ 50.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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
4-[4-(4-methylsulfonylphenoxy)butanoylamino]butanoic acid
CID 119170534
(2S)-2-[4-(4-methylsulfonylphenoxy)butanoylamino]propanoic acid
CID 119237843
6-(4-methylsulfonylphenoxy)hexan-3-one
CID 106801965
N-benzyl-4-(4-methylsulfonylphenoxy)butanamide
CID 51096243
4-[[4-(4-methylsulfonylphenoxy)butanoylamino]methyl]benzoic acid
CID 119165399
N-[(3R)-2-methylpentan-3-yl]-4-(4-methylsulfonylphenoxy)butanamide
CID 95149631
N-(3-methyl-2-pyridinyl)-4-(4-methylsulfonylphenoxy)butanamide
CID 51096727
N-(1-methylpyrazol-4-yl)-4-(4-methylsulfonylphenoxy)butanamide
CID 51096516
4-(4-methylsulfonylphenoxy)-N-pyrrolidin-3-ylbutanamide
CID 119454241
4-(4-methylsulfonylphenoxy)-N-(pyrrolidin-2-ylmethyl)butanamide
CID 119514677
6-(4-methylsulfonylphenoxy)hexan-1-ol
CID 107705402

Frequently Asked Questions

What is the IUPAC name of N-methylsulfonyl-4-(4-methylsulfonylphenoxy)butanamide?
The IUPAC name of N-methylsulfonyl-4-(4-methylsulfonylphenoxy)butanamide (CID 56800043) is N-methylsulfonyl-4-(4-methylsulfonylphenoxy)butanamide.
What is the SMILES notation for N-methylsulfonyl-4-(4-methylsulfonylphenoxy)butanamide?
The canonical SMILES for N-methylsulfonyl-4-(4-methylsulfonylphenoxy)butanamide is CS(=O)(=O)NC(=O)CCCOc1ccc(S(C)(=O)=O)cc1.
What is the InChIKey of N-methylsulfonyl-4-(4-methylsulfonylphenoxy)butanamide?
The InChIKey is APXDTQAWIRPQCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17NO6S2/c1-20(15,16)11-7-5-10(6-8-11)19-9-3-4-12(14)13-21(2,17)18/h5-8H,3-4,9H2,1-2H3,(H,13,14).
What are the key properties of N-methylsulfonyl-4-(4-methylsulfonylphenoxy)butanamide?
N-methylsulfonyl-4-(4-methylsulfonylphenoxy)butanamide has a molecular weight of 335.40 g/mol, XLogP of 0.32, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-methylsulfonyl-4-(4-methylsulfonylphenoxy)butanamide is sourced from PubChem (CID 56800043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).