N-[2-(3-hydroxyprop-1-ynyl)-5-methylphenyl]-2-methyl-2-methylsulfonylpropanamide

C15H19NO4S — CID 82746543

IUPACN-[2-(3-hydroxyprop-1-ynyl)-5-methylphenyl]-2-methyl-2-methylsulfonylpropanamide
SMILESCc1ccc(C#CCO)c(NC(=O)C(C)(C)S(C)(=O)=O)c1
InChIInChI=1S/C15H19NO4S/c1-11-7-8-12(6-5-9-17)13(10-11)16-14(18)15(2,3)21(4,19)20/h7-8,10,17H,9H2,1-4H3,(H,16,18)
InChIKeyIMUDIMADJHRYTR-UHFFFAOYSA-N
MW309.39 g/mol
LogP1.10
Rot. Bonds3

About N-[2-(3-hydroxyprop-1-ynyl)-5-methylphenyl]-2-methyl-2-methylsulfonylpropanamide

N-[2-(3-hydroxyprop-1-ynyl)-5-methylphenyl]-2-methyl-2-methylsulfonylpropanamide (PubChem CID 82746543) has the molecular formula C15H19NO4S and a molecular weight of 309.39 g/mol. Its IUPAC name is N-[2-(3-hydroxyprop-1-ynyl)-5-methylphenyl]-2-methyl-2-methylsulfonylpropanamide.

Molecular Properties

Compound NameN-[2-(3-hydroxyprop-1-ynyl)-5-methylphenyl]-2-methyl-2-methylsulfonylpropanamide
PubChem CID82746543
Molecular FormulaC15H19NO4S
Molecular Weight309.39 g/mol
Exact Mass309.10
IUPAC NameN-[2-(3-hydroxyprop-1-ynyl)-5-methylphenyl]-2-methyl-2-methylsulfonylpropanamide
SMILESCc1ccc(C#CCO)c(NC(=O)C(C)(C)S(C)(=O)=O)c1
InChIInChI=1S/C15H19NO4S/c1-11-7-8-12(6-5-9-17)13(10-11)16-14(18)15(2,3)21(4,19)20/h7-8,10,17H,9H2,1-4H3,(H,16,18)
InChIKeyIMUDIMADJHRYTR-UHFFFAOYSA-N
XLogP1.10
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.39
LogP ≤ 51.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[2-(3-hydroxyprop-1-ynyl)-5-methylphenyl]-2-methoxy-2-methylpropanamide
CID 103021924
N-[2-(3-hydroxyprop-1-ynyl)-5-methylphenyl]-2-methylpropanamide
CID 82767041
3-[2-(tert-butylsulfamoylamino)-4-methylphenyl]prop-2-yn-1-ol
CID 114812018
N-[2-(3-hydroxyprop-1-ynyl)-5-methylphenyl]pyrrolidine-1-carboxamide
CID 82766359
1-[2-(3-hydroxyprop-1-ynyl)-5-methylphenyl]-3-propan-2-ylurea
CID 82766205
N-[2-(3-hydroxyprop-1-ynyl)-5-methylphenyl]-2-methoxyacetamide
CID 82766739
N-[2-(3-hydroxyprop-1-ynyl)-5-methylphenyl]-2-methylbutanamide
CID 82766895
N-[2-(3-hydroxyprop-1-ynyl)-5-methylphenyl]-5-methylfuran-2-carboxamide
CID 82766349
N-[2-(3-hydroxyprop-1-ynyl)-5-methylphenyl]cyclobutanecarboxamide
CID 82767269
N-[2-(3-hydroxyprop-1-ynyl)-5-methylphenyl]-4-methylpentanamide
CID 82766423
N-[2-(3-hydroxyprop-1-ynyl)-5-methylphenyl]-3-methylpentanamide
CID 114875840
N-[2-(3-hydroxyprop-1-ynyl)-5-methylphenyl]octanamide
CID 82746747

Frequently Asked Questions

What is the IUPAC name of N-[2-(3-hydroxyprop-1-ynyl)-5-methylphenyl]-2-methyl-2-methylsulfonylpropanamide?
The IUPAC name of N-[2-(3-hydroxyprop-1-ynyl)-5-methylphenyl]-2-methyl-2-methylsulfonylpropanamide (CID 82746543) is N-[2-(3-hydroxyprop-1-ynyl)-5-methylphenyl]-2-methyl-2-methylsulfonylpropanamide.
What is the SMILES notation for N-[2-(3-hydroxyprop-1-ynyl)-5-methylphenyl]-2-methyl-2-methylsulfonylpropanamide?
The canonical SMILES for N-[2-(3-hydroxyprop-1-ynyl)-5-methylphenyl]-2-methyl-2-methylsulfonylpropanamide is Cc1ccc(C#CCO)c(NC(=O)C(C)(C)S(C)(=O)=O)c1.
What is the InChIKey of N-[2-(3-hydroxyprop-1-ynyl)-5-methylphenyl]-2-methyl-2-methylsulfonylpropanamide?
The InChIKey is IMUDIMADJHRYTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19NO4S/c1-11-7-8-12(6-5-9-17)13(10-11)16-14(18)15(2,3)21(4,19)20/h7-8,10,17H,9H2,1-4H3,(H,16,18).
What are the key properties of N-[2-(3-hydroxyprop-1-ynyl)-5-methylphenyl]-2-methyl-2-methylsulfonylpropanamide?
N-[2-(3-hydroxyprop-1-ynyl)-5-methylphenyl]-2-methyl-2-methylsulfonylpropanamide has a molecular weight of 309.39 g/mol, XLogP of 1.10, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(3-hydroxyprop-1-ynyl)-5-methylphenyl]-2-methyl-2-methylsulfonylpropanamide is sourced from PubChem (CID 82746543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).