N-methylsulfonyl-6-(2-prop-2-ynoxyphenyl)hexanamide

C16H21NO4S — CID 10087567

IUPACN-methylsulfonyl-6-(2-prop-2-ynoxyphenyl)hexanamide
SMILESC#CCOc1ccccc1CCCCCC(=O)NS(C)(=O)=O
InChIInChI=1S/C16H21NO4S/c1-3-13-21-15-11-8-7-10-14(15)9-5-4-6-12-16(18)17-22(2,19)20/h1,7-8,10-11H,4-6,9,12-13H2,2H3,(H,17,18)
InChIKeyREUHFEYPDFRRGJ-UHFFFAOYSA-N
MW323.41 g/mol
LogP1.88
Rot. Bonds9

About N-methylsulfonyl-6-(2-prop-2-ynoxyphenyl)hexanamide

N-methylsulfonyl-6-(2-prop-2-ynoxyphenyl)hexanamide (PubChem CID 10087567) has the molecular formula C16H21NO4S and a molecular weight of 323.41 g/mol. Its IUPAC name is N-methylsulfonyl-6-(2-prop-2-ynoxyphenyl)hexanamide.

Molecular Properties

Compound NameN-methylsulfonyl-6-(2-prop-2-ynoxyphenyl)hexanamide
PubChem CID10087567
Molecular FormulaC16H21NO4S
Molecular Weight323.41 g/mol
Exact Mass323.12
IUPAC NameN-methylsulfonyl-6-(2-prop-2-ynoxyphenyl)hexanamide
SMILESC#CCOc1ccccc1CCCCCC(=O)NS(C)(=O)=O
InChIInChI=1S/C16H21NO4S/c1-3-13-21-15-11-8-7-10-14(15)9-5-4-6-12-16(18)17-22(2,19)20/h1,7-8,10-11H,4-6,9,12-13H2,2H3,(H,17,18)
InChIKeyREUHFEYPDFRRGJ-UHFFFAOYSA-N
XLogP1.88
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.41
LogP ≤ 51.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-methylsulfonyl-6-(2-prop-2-ynoxyphenyl)hexanamide?
The IUPAC name of N-methylsulfonyl-6-(2-prop-2-ynoxyphenyl)hexanamide (CID 10087567) is N-methylsulfonyl-6-(2-prop-2-ynoxyphenyl)hexanamide.
What is the SMILES notation for N-methylsulfonyl-6-(2-prop-2-ynoxyphenyl)hexanamide?
The canonical SMILES for N-methylsulfonyl-6-(2-prop-2-ynoxyphenyl)hexanamide is C#CCOc1ccccc1CCCCCC(=O)NS(C)(=O)=O.
What is the InChIKey of N-methylsulfonyl-6-(2-prop-2-ynoxyphenyl)hexanamide?
The InChIKey is REUHFEYPDFRRGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21NO4S/c1-3-13-21-15-11-8-7-10-14(15)9-5-4-6-12-16(18)17-22(2,19)20/h1,7-8,10-11H,4-6,9,12-13H2,2H3,(H,17,18).
What are the key properties of N-methylsulfonyl-6-(2-prop-2-ynoxyphenyl)hexanamide?
N-methylsulfonyl-6-(2-prop-2-ynoxyphenyl)hexanamide has a molecular weight of 323.41 g/mol, XLogP of 1.88, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-methylsulfonyl-6-(2-prop-2-ynoxyphenyl)hexanamide is sourced from PubChem (CID 10087567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).