3-amino-N-[(1,1-dioxothiolan-3-yl)methyl]-5-ethoxybenzamide

C14H20N2O4S — CID 81093505

IUPAC3-amino-N-[(1,1-dioxothiolan-3-yl)methyl]-5-ethoxybenzamide
SMILESCCOc1cc(N)cc(C(=O)NCC2CCS(=O)(=O)C2)c1
InChIInChI=1S/C14H20N2O4S/c1-2-20-13-6-11(5-12(15)7-13)14(17)16-8-10-3-4-21(18,19)9-10/h5-7,10H,2-4,8-9,15H2,1H3,(H,16,17)
InChIKeyLCIOIGQLOCRAMN-UHFFFAOYSA-N
MW312.39 g/mol
LogP0.83
Rot. Bonds5

About 3-amino-N-[(1,1-dioxothiolan-3-yl)methyl]-5-ethoxybenzamide

3-amino-N-[(1,1-dioxothiolan-3-yl)methyl]-5-ethoxybenzamide (PubChem CID 81093505) has the molecular formula C14H20N2O4S and a molecular weight of 312.39 g/mol. Its IUPAC name is 3-amino-N-[(1,1-dioxothiolan-3-yl)methyl]-5-ethoxybenzamide.

Molecular Properties

Compound Name3-amino-N-[(1,1-dioxothiolan-3-yl)methyl]-5-ethoxybenzamide
PubChem CID81093505
Molecular FormulaC14H20N2O4S
Molecular Weight312.39 g/mol
Exact Mass312.11
IUPAC Name3-amino-N-[(1,1-dioxothiolan-3-yl)methyl]-5-ethoxybenzamide
SMILESCCOc1cc(N)cc(C(=O)NCC2CCS(=O)(=O)C2)c1
InChIInChI=1S/C14H20N2O4S/c1-2-20-13-6-11(5-12(15)7-13)14(17)16-8-10-3-4-21(18,19)9-10/h5-7,10H,2-4,8-9,15H2,1H3,(H,16,17)
InChIKeyLCIOIGQLOCRAMN-UHFFFAOYSA-N
XLogP0.83
TPSA98.49 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.39
LogP ≤ 50.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-amino-N-(cyclopentylmethyl)-5-ethoxybenzamide
CID 81090073
2-[(3-amino-5-ethoxybenzoyl)amino]acetic acid
CID 114263436
3-amino-5-ethoxy-N-(2-hydroxyethyl)benzamide
CID 81090063
3-amino-N-[2-(carbamoylamino)ethyl]-5-ethoxybenzamide
CID 83108291
ethyl N-[(1,1-dioxothiolan-3-yl)methyl]carbamate
CID 3091624
3,5-diamino-N-(cyclopentylmethyl)benzamide
CID 61095768
3-amino-5-ethoxy-N-pentan-3-ylbenzamide
CID 81090876
3-amino-5-methoxy-N-[(1-methylpyrrolidin-3-yl)methyl]benzamide
CID 81089783
4-(difluoromethoxy)-N-[[(3R)-1,1-dioxothiolan-3-yl]methyl]-3,5-dimethylbenzamide
CID 95616061
N-[[(3R)-1,1-dioxothiolan-3-yl]methyl]-2-(2-ethoxyphenoxy)acetamide
CID 94006317
3-amino-5-ethoxy-N-(3-methyl-2-propan-2-ylbutyl)benzamide
CID 102903247
3-amino-5-ethoxy-N-(3-methylbutan-2-yl)benzamide
CID 81091071

Frequently Asked Questions

What is the IUPAC name of 3-amino-N-[(1,1-dioxothiolan-3-yl)methyl]-5-ethoxybenzamide?
The IUPAC name of 3-amino-N-[(1,1-dioxothiolan-3-yl)methyl]-5-ethoxybenzamide (CID 81093505) is 3-amino-N-[(1,1-dioxothiolan-3-yl)methyl]-5-ethoxybenzamide.
What is the SMILES notation for 3-amino-N-[(1,1-dioxothiolan-3-yl)methyl]-5-ethoxybenzamide?
The canonical SMILES for 3-amino-N-[(1,1-dioxothiolan-3-yl)methyl]-5-ethoxybenzamide is CCOc1cc(N)cc(C(=O)NCC2CCS(=O)(=O)C2)c1.
What is the InChIKey of 3-amino-N-[(1,1-dioxothiolan-3-yl)methyl]-5-ethoxybenzamide?
The InChIKey is LCIOIGQLOCRAMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N2O4S/c1-2-20-13-6-11(5-12(15)7-13)14(17)16-8-10-3-4-21(18,19)9-10/h5-7,10H,2-4,8-9,15H2,1H3,(H,16,17).
What are the key properties of 3-amino-N-[(1,1-dioxothiolan-3-yl)methyl]-5-ethoxybenzamide?
3-amino-N-[(1,1-dioxothiolan-3-yl)methyl]-5-ethoxybenzamide has a molecular weight of 312.39 g/mol, XLogP of 0.83, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-N-[(1,1-dioxothiolan-3-yl)methyl]-5-ethoxybenzamide is sourced from PubChem (CID 81093505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).