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

C14H17NO4S — CID 104520929

IUPACN-[[3-(3-hydroxyprop-1-ynyl)phenyl]methyl]-2-methylsulfonylpropanamide
SMILESCC(C(=O)NCc1cccc(C#CCO)c1)S(C)(=O)=O
InChIInChI=1S/C14H17NO4S/c1-11(20(2,18)19)14(17)15-10-13-6-3-5-12(9-13)7-4-8-16/h3,5-6,9,11,16H,8,10H2,1-2H3,(H,15,17)
InChIKeyRHBPBEHBIRFEGW-UHFFFAOYSA-N
MW295.36 g/mol
LogP0.08
Rot. Bonds4

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

N-[[3-(3-hydroxyprop-1-ynyl)phenyl]methyl]-2-methylsulfonylpropanamide (PubChem CID 104520929) has the molecular formula C14H17NO4S and a molecular weight of 295.36 g/mol. Its IUPAC name is N-[[3-(3-hydroxyprop-1-ynyl)phenyl]methyl]-2-methylsulfonylpropanamide.

Molecular Properties

Compound NameN-[[3-(3-hydroxyprop-1-ynyl)phenyl]methyl]-2-methylsulfonylpropanamide
PubChem CID104520929
Molecular FormulaC14H17NO4S
Molecular Weight295.36 g/mol
Exact Mass295.09
IUPAC NameN-[[3-(3-hydroxyprop-1-ynyl)phenyl]methyl]-2-methylsulfonylpropanamide
SMILESCC(C(=O)NCc1cccc(C#CCO)c1)S(C)(=O)=O
InChIInChI=1S/C14H17NO4S/c1-11(20(2,18)19)14(17)15-10-13-6-3-5-12(9-13)7-4-8-16/h3,5-6,9,11,16H,8,10H2,1-2H3,(H,15,17)
InChIKeyRHBPBEHBIRFEGW-UHFFFAOYSA-N
XLogP0.08
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.36
LogP ≤ 50.08
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-fluoro-5-(3-hydroxyprop-1-ynyl)phenyl]methyl]-2-methylsulfonylpropanamide
CID 104520934
N-[[4-(3-hydroxyprop-1-ynyl)thiophen-2-yl]methyl]-2-methylsulfonylpropanamide
CID 104520948
N-[[3-(3-hydroxyprop-1-ynyl)phenyl]methyl]-1-methylsulfonylmethanesulfonamide
CID 82842076
N-[[3-(3-hydroxyprop-1-ynyl)phenyl]methyl]-2-methylsulfonylethanesulfonamide
CID 63243013
N-[[3-(3-hydroxyprop-1-ynyl)phenyl]methyl]-2-propoxyacetamide
CID 107940359
N-[2-chloro-5-(3-hydroxyprop-1-ynyl)phenyl]-2-methylsulfonylpropanamide
CID 104520944
(2S)-N-[(3,4-dimethoxyphenyl)methyl]-2-methylsulfonylpropanamide
CID 94025525
2-methyl-N-[[3-[(2-methylpropanoylamino)methyl]phenyl]methyl]propanamide
CID 4168870
3-[3-[[[(1R)-1-naphthalen-1-ylethyl]amino]methyl]phenyl]prop-2-yn-1-ol
CID 59562837
(2S)-N-[(4-fluorophenyl)methyl]-2-methylsulfonylpropanamide
CID 51946192
(2R)-2-methylsulfonyl-N-[[3-(2-oxopyrrolidin-1-yl)phenyl]methyl]propanamide
CID 94249524
2,5-dibromo-N-[[3-(3-hydroxyprop-1-ynyl)phenyl]methyl]thiophene-3-carboxamide
CID 107963897

Frequently Asked Questions

What is the IUPAC name of N-[[3-(3-hydroxyprop-1-ynyl)phenyl]methyl]-2-methylsulfonylpropanamide?
The IUPAC name of N-[[3-(3-hydroxyprop-1-ynyl)phenyl]methyl]-2-methylsulfonylpropanamide (CID 104520929) is N-[[3-(3-hydroxyprop-1-ynyl)phenyl]methyl]-2-methylsulfonylpropanamide.
What is the SMILES notation for N-[[3-(3-hydroxyprop-1-ynyl)phenyl]methyl]-2-methylsulfonylpropanamide?
The canonical SMILES for N-[[3-(3-hydroxyprop-1-ynyl)phenyl]methyl]-2-methylsulfonylpropanamide is CC(C(=O)NCc1cccc(C#CCO)c1)S(C)(=O)=O.
What is the InChIKey of N-[[3-(3-hydroxyprop-1-ynyl)phenyl]methyl]-2-methylsulfonylpropanamide?
The InChIKey is RHBPBEHBIRFEGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17NO4S/c1-11(20(2,18)19)14(17)15-10-13-6-3-5-12(9-13)7-4-8-16/h3,5-6,9,11,16H,8,10H2,1-2H3,(H,15,17).
What are the key properties of N-[[3-(3-hydroxyprop-1-ynyl)phenyl]methyl]-2-methylsulfonylpropanamide?
N-[[3-(3-hydroxyprop-1-ynyl)phenyl]methyl]-2-methylsulfonylpropanamide has a molecular weight of 295.36 g/mol, XLogP of 0.08, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-(3-hydroxyprop-1-ynyl)phenyl]methyl]-2-methylsulfonylpropanamide is sourced from PubChem (CID 104520929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).