N-[[4-(hydroxymethyl)phenyl]methyl]-1,1-dioxothiolane-3-carboxamide

C13H17NO4S — CID 107231377

IUPACN-[[4-(hydroxymethyl)phenyl]methyl]-1,1-dioxothiolane-3-carboxamide
SMILESO=C(NCc1ccc(CO)cc1)C1CCS(=O)(=O)C1
InChIInChI=1S/C13H17NO4S/c15-8-11-3-1-10(2-4-11)7-14-13(16)12-5-6-19(17,18)9-12/h1-4,12,15H,5-9H2,(H,14,16)
InChIKeyYCCXIVMTTXXUIS-UHFFFAOYSA-N
MW283.35 g/mol
LogP0.23
Rot. Bonds4

About N-[[4-(hydroxymethyl)phenyl]methyl]-1,1-dioxothiolane-3-carboxamide

N-[[4-(hydroxymethyl)phenyl]methyl]-1,1-dioxothiolane-3-carboxamide (PubChem CID 107231377) has the molecular formula C13H17NO4S and a molecular weight of 283.35 g/mol. Its IUPAC name is N-[[4-(hydroxymethyl)phenyl]methyl]-1,1-dioxothiolane-3-carboxamide.

Molecular Properties

Compound NameN-[[4-(hydroxymethyl)phenyl]methyl]-1,1-dioxothiolane-3-carboxamide
PubChem CID107231377
Molecular FormulaC13H17NO4S
Molecular Weight283.35 g/mol
Exact Mass283.09
IUPAC NameN-[[4-(hydroxymethyl)phenyl]methyl]-1,1-dioxothiolane-3-carboxamide
SMILESO=C(NCc1ccc(CO)cc1)C1CCS(=O)(=O)C1
InChIInChI=1S/C13H17NO4S/c15-8-11-3-1-10(2-4-11)7-14-13(16)12-5-6-19(17,18)9-12/h1-4,12,15H,5-9H2,(H,14,16)
InChIKeyYCCXIVMTTXXUIS-UHFFFAOYSA-N
XLogP0.23
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.35
LogP ≤ 50.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze N-[[4-(hydroxymethyl)phenyl]methyl]-1,1-dioxothiolane-3-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[4-(hydroxymethyl)phenyl]-1,1-dioxothiolane-3-carboxamide
CID 64793559
1,1-dioxo-N-[[4-(phenoxymethyl)phenyl]methyl]thiolane-3-carboxamide
CID 55689181
N-[[4-(hydroxymethyl)phenyl]methyl]cyclobutanecarboxamide
CID 107231476
(3S)-N-[(5-methylthiophen-2-yl)methyl]-1,1-dioxothiolane-3-carboxamide
CID 94200158
1,1-dioxo-N-[[3-(phenoxymethyl)phenyl]methyl]thiolane-3-carboxamide
CID 55903865
(3S)-1,1-dioxo-N-[[2-(pyrrolidin-1-ylmethyl)phenyl]methyl]thiolane-3-carboxamide
CID 95254525
N-[(2,4-dichlorophenyl)methyl]-1,1-dioxothiolane-3-carboxamide
CID 84925742
N-[[5-(3-hydroxyprop-1-ynyl)thiophen-2-yl]methyl]-1,1-dioxothiolane-3-carboxamide
CID 64905801
1,1-dioxo-N-[4-(propylaminomethyl)phenyl]thiolane-3-carboxamide
CID 106910300
N-(2,2-diphenylethyl)-1,1-dioxothiolane-3-carboxamide
CID 134012964
N-[(4-bromothiophen-2-yl)methyl]-1,1-dioxothiolane-3-carboxamide
CID 47250589
1,1-dioxo-N-[(2,4,5-trimethoxyphenyl)methyl]thiolane-3-carboxamide
CID 18090481

Frequently Asked Questions

What is the IUPAC name of N-[[4-(hydroxymethyl)phenyl]methyl]-1,1-dioxothiolane-3-carboxamide?
The IUPAC name of N-[[4-(hydroxymethyl)phenyl]methyl]-1,1-dioxothiolane-3-carboxamide (CID 107231377) is N-[[4-(hydroxymethyl)phenyl]methyl]-1,1-dioxothiolane-3-carboxamide.
What is the SMILES notation for N-[[4-(hydroxymethyl)phenyl]methyl]-1,1-dioxothiolane-3-carboxamide?
The canonical SMILES for N-[[4-(hydroxymethyl)phenyl]methyl]-1,1-dioxothiolane-3-carboxamide is O=C(NCc1ccc(CO)cc1)C1CCS(=O)(=O)C1.
What is the InChIKey of N-[[4-(hydroxymethyl)phenyl]methyl]-1,1-dioxothiolane-3-carboxamide?
The InChIKey is YCCXIVMTTXXUIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NO4S/c15-8-11-3-1-10(2-4-11)7-14-13(16)12-5-6-19(17,18)9-12/h1-4,12,15H,5-9H2,(H,14,16).
What are the key properties of N-[[4-(hydroxymethyl)phenyl]methyl]-1,1-dioxothiolane-3-carboxamide?
N-[[4-(hydroxymethyl)phenyl]methyl]-1,1-dioxothiolane-3-carboxamide has a molecular weight of 283.35 g/mol, XLogP of 0.23, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-(hydroxymethyl)phenyl]methyl]-1,1-dioxothiolane-3-carboxamide is sourced from PubChem (CID 107231377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).