N-[2-(2-methylphenyl)ethyl]-1,1-dioxothiolane-3-carboxamide

C14H19NO3S — CID 18156664

IUPACN-[2-(2-methylphenyl)ethyl]-1,1-dioxothiolane-3-carboxamide
SMILESCc1ccccc1CCNC(=O)C1CCS(=O)(=O)C1
InChIInChI=1S/C14H19NO3S/c1-11-4-2-3-5-12(11)6-8-15-14(16)13-7-9-19(17,18)10-13/h2-5,13H,6-10H2,1H3,(H,15,16)
InChIKeyFCOMLPDSCOCEGE-UHFFFAOYSA-N
MW281.38 g/mol
LogP1.09
Rot. Bonds4

About N-[2-(2-methylphenyl)ethyl]-1,1-dioxothiolane-3-carboxamide

N-[2-(2-methylphenyl)ethyl]-1,1-dioxothiolane-3-carboxamide (PubChem CID 18156664) has the molecular formula C14H19NO3S and a molecular weight of 281.38 g/mol. Its IUPAC name is N-[2-(2-methylphenyl)ethyl]-1,1-dioxothiolane-3-carboxamide.

Molecular Properties

Compound NameN-[2-(2-methylphenyl)ethyl]-1,1-dioxothiolane-3-carboxamide
PubChem CID18156664
Molecular FormulaC14H19NO3S
Molecular Weight281.38 g/mol
Exact Mass281.11
IUPAC NameN-[2-(2-methylphenyl)ethyl]-1,1-dioxothiolane-3-carboxamide
SMILESCc1ccccc1CCNC(=O)C1CCS(=O)(=O)C1
InChIInChI=1S/C14H19NO3S/c1-11-4-2-3-5-12(11)6-8-15-14(16)13-7-9-19(17,18)10-13/h2-5,13H,6-10H2,1H3,(H,15,16)
InChIKeyFCOMLPDSCOCEGE-UHFFFAOYSA-N
XLogP1.09
TPSA63.24 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.38
LogP ≤ 51.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-hydroxy-N-[2-(2-methylphenyl)ethyl]cyclohexane-1-carboxamide
CID 112529250
N-[2-(7-ethyl-1H-indol-3-yl)ethyl]-1,1-dioxothiolane-3-carboxamide
CID 56787168
N-[2-(3-fluorophenyl)ethyl]-1,1-dioxothiolane-3-carboxamide
CID 18157335
(3S)-1,1-dioxo-N-[[2-(pyrrolidin-1-ylmethyl)phenyl]methyl]thiolane-3-carboxamide
CID 95254525
3-[2-[[(3S)-1,1-dioxothiolane-3-carbonyl]amino]ethyl]benzoic acid
CID 124556787
N-[2-(5-bromothiophen-2-yl)ethyl]-1,1-dioxothiolane-3-carboxamide
CID 18157738
6-methyl-N-[2-(2-methylphenyl)ethyl]piperidine-2-carboxamide
CID 79749385
N-[[2-[(4-ethylpiperazin-1-yl)methyl]phenyl]methyl]-1,1-dioxothiolane-3-carboxamide
CID 55714786
N-(2,2-diphenylethyl)-1,1-dioxothiolane-3-carboxamide
CID 134012964
1-[(3R)-1,1-dioxothiolan-3-yl]-N-[2-(2-methylphenyl)ethyl]-6-oxo-4,5-dihydropyridazine-3-carboxamide
CID 51970268
N-[(1,1-dioxothiolan-3-yl)methyl]-2-(2-methylphenyl)acetamide
CID 47156970
N-[2-(2-aminophenoxy)ethyl]-1,1-dioxothiolane-3-carboxamide
CID 64913579

Frequently Asked Questions

What is the IUPAC name of N-[2-(2-methylphenyl)ethyl]-1,1-dioxothiolane-3-carboxamide?
The IUPAC name of N-[2-(2-methylphenyl)ethyl]-1,1-dioxothiolane-3-carboxamide (CID 18156664) is N-[2-(2-methylphenyl)ethyl]-1,1-dioxothiolane-3-carboxamide.
What is the SMILES notation for N-[2-(2-methylphenyl)ethyl]-1,1-dioxothiolane-3-carboxamide?
The canonical SMILES for N-[2-(2-methylphenyl)ethyl]-1,1-dioxothiolane-3-carboxamide is Cc1ccccc1CCNC(=O)C1CCS(=O)(=O)C1.
What is the InChIKey of N-[2-(2-methylphenyl)ethyl]-1,1-dioxothiolane-3-carboxamide?
The InChIKey is FCOMLPDSCOCEGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19NO3S/c1-11-4-2-3-5-12(11)6-8-15-14(16)13-7-9-19(17,18)10-13/h2-5,13H,6-10H2,1H3,(H,15,16).
What are the key properties of N-[2-(2-methylphenyl)ethyl]-1,1-dioxothiolane-3-carboxamide?
N-[2-(2-methylphenyl)ethyl]-1,1-dioxothiolane-3-carboxamide has a molecular weight of 281.38 g/mol, XLogP of 1.09, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(2-methylphenyl)ethyl]-1,1-dioxothiolane-3-carboxamide is sourced from PubChem (CID 18156664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).