N-[3-(3-hydroxyprop-1-ynyl)phenyl]-1-(5-methyl-1,2-oxazol-3-yl)methanesulfonamide

C14H14N2O4S — CID 60812914

IUPACN-[3-(3-hydroxyprop-1-ynyl)phenyl]-1-(5-methyl-1,2-oxazol-3-yl)methanesulfonamide
SMILESCc1cc(CS(=O)(=O)Nc2cccc(C#CCO)c2)no1
InChIInChI=1S/C14H14N2O4S/c1-11-8-14(15-20-11)10-21(18,19)16-13-6-2-4-12(9-13)5-3-7-17/h2,4,6,8-9,16-17H,7,10H2,1H3
InChIKeyNJWBUHQKBMONAO-UHFFFAOYSA-N
MW306.34 g/mol
LogP1.27
Rot. Bonds4

About N-[3-(3-hydroxyprop-1-ynyl)phenyl]-1-(5-methyl-1,2-oxazol-3-yl)methanesulfonamide

N-[3-(3-hydroxyprop-1-ynyl)phenyl]-1-(5-methyl-1,2-oxazol-3-yl)methanesulfonamide (PubChem CID 60812914) has the molecular formula C14H14N2O4S and a molecular weight of 306.34 g/mol. Its IUPAC name is N-[3-(3-hydroxyprop-1-ynyl)phenyl]-1-(5-methyl-1,2-oxazol-3-yl)methanesulfonamide.

Molecular Properties

Compound NameN-[3-(3-hydroxyprop-1-ynyl)phenyl]-1-(5-methyl-1,2-oxazol-3-yl)methanesulfonamide
PubChem CID60812914
Molecular FormulaC14H14N2O4S
Molecular Weight306.34 g/mol
Exact Mass306.07
IUPAC NameN-[3-(3-hydroxyprop-1-ynyl)phenyl]-1-(5-methyl-1,2-oxazol-3-yl)methanesulfonamide
SMILESCc1cc(CS(=O)(=O)Nc2cccc(C#CCO)c2)no1
InChIInChI=1S/C14H14N2O4S/c1-11-8-14(15-20-11)10-21(18,19)16-13-6-2-4-12(9-13)5-3-7-17/h2,4,6,8-9,16-17H,7,10H2,1H3
InChIKeyNJWBUHQKBMONAO-UHFFFAOYSA-N
XLogP1.27
TPSA92.43 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.34
LogP ≤ 51.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

methyl 2-[[3-(3-hydroxyprop-1-ynyl)phenyl]sulfamoyl]acetate
CID 61456773
3-[3-(methylsulfamoylamino)phenyl]prop-2-yn-1-ol
CID 114811667
N-(4-amino-3-methoxyphenyl)-1-(5-methyl-1,2-oxazol-3-yl)methanesulfonamide
CID 43605050
ethyl 3-[[3-(3-hydroxyprop-1-ynyl)phenyl]sulfamoyl]propanoate
CID 61459097
3-[3-(ethylsulfamoylamino)phenyl]prop-2-yn-1-ol
CID 114811666
N-(2-hydroxy-3-methylphenyl)-1-(5-methyl-1,2-oxazol-3-yl)methanesulfonamide
CID 79601438
N-(4-amino-3-chlorophenyl)-1-(5-methyl-1,2-oxazol-3-yl)methanesulfonamide
CID 43604495
methyl 4-[[3-(3-hydroxyprop-1-ynyl)phenyl]sulfamoyl]butanoate
CID 61457345
2-hydroxy-3-[(5-methyl-1,2-oxazol-3-yl)methylsulfonylamino]benzoic acid
CID 104833138
N-[3-(3-hydroxyprop-1-ynyl)phenyl]-1-methylpyrazole-4-sulfonamide
CID 62063001
N-(6-bromo-3-pyridinyl)-1-(5-methyl-1,2-oxazol-3-yl)methanesulfonamide
CID 103895771
N-(3-chloro-2-pyridinyl)-1-(5-methyl-1,2-oxazol-3-yl)methanesulfonamide
CID 113356222

Frequently Asked Questions

What is the IUPAC name of N-[3-(3-hydroxyprop-1-ynyl)phenyl]-1-(5-methyl-1,2-oxazol-3-yl)methanesulfonamide?
The IUPAC name of N-[3-(3-hydroxyprop-1-ynyl)phenyl]-1-(5-methyl-1,2-oxazol-3-yl)methanesulfonamide (CID 60812914) is N-[3-(3-hydroxyprop-1-ynyl)phenyl]-1-(5-methyl-1,2-oxazol-3-yl)methanesulfonamide.
What is the SMILES notation for N-[3-(3-hydroxyprop-1-ynyl)phenyl]-1-(5-methyl-1,2-oxazol-3-yl)methanesulfonamide?
The canonical SMILES for N-[3-(3-hydroxyprop-1-ynyl)phenyl]-1-(5-methyl-1,2-oxazol-3-yl)methanesulfonamide is Cc1cc(CS(=O)(=O)Nc2cccc(C#CCO)c2)no1.
What is the InChIKey of N-[3-(3-hydroxyprop-1-ynyl)phenyl]-1-(5-methyl-1,2-oxazol-3-yl)methanesulfonamide?
The InChIKey is NJWBUHQKBMONAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14N2O4S/c1-11-8-14(15-20-11)10-21(18,19)16-13-6-2-4-12(9-13)5-3-7-17/h2,4,6,8-9,16-17H,7,10H2,1H3.
What are the key properties of N-[3-(3-hydroxyprop-1-ynyl)phenyl]-1-(5-methyl-1,2-oxazol-3-yl)methanesulfonamide?
N-[3-(3-hydroxyprop-1-ynyl)phenyl]-1-(5-methyl-1,2-oxazol-3-yl)methanesulfonamide has a molecular weight of 306.34 g/mol, XLogP of 1.27, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(3-hydroxyprop-1-ynyl)phenyl]-1-(5-methyl-1,2-oxazol-3-yl)methanesulfonamide is sourced from PubChem (CID 60812914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).