N-[(3-ethoxyphenyl)methyl]-1,1-dioxothiane-2-carboxamide

C15H21NO4S — CID 75455420

IUPACN-[(3-ethoxyphenyl)methyl]-1,1-dioxothiane-2-carboxamide
SMILESCCOc1cccc(CNC(=O)C2CCCCS2(=O)=O)c1
InChIInChI=1S/C15H21NO4S/c1-2-20-13-7-5-6-12(10-13)11-16-15(17)14-8-3-4-9-21(14,18)19/h5-7,10,14H,2-4,8-9,11H2,1H3,(H,16,17)
InChIKeyWQYSLWLKYDBZQF-UHFFFAOYSA-N
MW311.40 g/mol
LogP1.67
Rot. Bonds5

About N-[(3-ethoxyphenyl)methyl]-1,1-dioxothiane-2-carboxamide

N-[(3-ethoxyphenyl)methyl]-1,1-dioxothiane-2-carboxamide (PubChem CID 75455420) has the molecular formula C15H21NO4S and a molecular weight of 311.40 g/mol. Its IUPAC name is N-[(3-ethoxyphenyl)methyl]-1,1-dioxothiane-2-carboxamide.

Molecular Properties

Compound NameN-[(3-ethoxyphenyl)methyl]-1,1-dioxothiane-2-carboxamide
PubChem CID75455420
Molecular FormulaC15H21NO4S
Molecular Weight311.40 g/mol
Exact Mass311.12
IUPAC NameN-[(3-ethoxyphenyl)methyl]-1,1-dioxothiane-2-carboxamide
SMILESCCOc1cccc(CNC(=O)C2CCCCS2(=O)=O)c1
InChIInChI=1S/C15H21NO4S/c1-2-20-13-7-5-6-12(10-13)11-16-15(17)14-8-3-4-9-21(14,18)19/h5-7,10,14H,2-4,8-9,11H2,1H3,(H,16,17)
InChIKeyWQYSLWLKYDBZQF-UHFFFAOYSA-N
XLogP1.67
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.40
LogP ≤ 51.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[3-[[(1,1-dioxothiane-2-carbonyl)amino]methyl]phenoxy]acetic acid
CID 120527385
(2S)-N-[(3-ethoxyphenyl)methyl]piperidine-2-carboxamide;hydrochloride
CID 119714472
N-[(3-ethoxyphenyl)methyl]piperidine-2-carboxamide;hydrochloride
CID 119284494
4-[(3-ethoxyphenyl)methylcarbamoyl]cyclohexane-1-carboxylic acid
CID 120672581
N-[(3-ethoxyphenyl)methyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide;hydrochloride
CID 119284495
2-[[(1,1-dioxothiane-2-carbonyl)amino]methyl]-3-(4-ethoxyphenyl)propanoic acid
CID 120524935
2-(cyclopropylamino)-N-[(3-ethoxyphenyl)methyl]acetamide
CID 60873169
N-[(3-ethoxyphenyl)methyl]-1-(oxan-4-yl)azetidine-3-carboxamide
CID 126826252
N-[(3-ethoxyphenyl)methyl]-1-pyrimidin-2-ylpyrrolidine-2-carboxamide
CID 126810226
N-[(3-ethoxyphenyl)methyl]-1,1-dioxothian-4-amine
CID 60873517
2-[3-[(1,1-dioxothiane-2-carbonyl)amino]phenoxy]acetic acid
CID 120523535
4-amino-N-[(3-ethoxyphenyl)methyl]oxolane-3-carboxamide
CID 66239651

Frequently Asked Questions

What is the IUPAC name of N-[(3-ethoxyphenyl)methyl]-1,1-dioxothiane-2-carboxamide?
The IUPAC name of N-[(3-ethoxyphenyl)methyl]-1,1-dioxothiane-2-carboxamide (CID 75455420) is N-[(3-ethoxyphenyl)methyl]-1,1-dioxothiane-2-carboxamide.
What is the SMILES notation for N-[(3-ethoxyphenyl)methyl]-1,1-dioxothiane-2-carboxamide?
The canonical SMILES for N-[(3-ethoxyphenyl)methyl]-1,1-dioxothiane-2-carboxamide is CCOc1cccc(CNC(=O)C2CCCCS2(=O)=O)c1.
What is the InChIKey of N-[(3-ethoxyphenyl)methyl]-1,1-dioxothiane-2-carboxamide?
The InChIKey is WQYSLWLKYDBZQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21NO4S/c1-2-20-13-7-5-6-12(10-13)11-16-15(17)14-8-3-4-9-21(14,18)19/h5-7,10,14H,2-4,8-9,11H2,1H3,(H,16,17).
What are the key properties of N-[(3-ethoxyphenyl)methyl]-1,1-dioxothiane-2-carboxamide?
N-[(3-ethoxyphenyl)methyl]-1,1-dioxothiane-2-carboxamide has a molecular weight of 311.40 g/mol, XLogP of 1.67, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-ethoxyphenyl)methyl]-1,1-dioxothiane-2-carboxamide is sourced from PubChem (CID 75455420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).