2-(3-aminophenyl)-N-[(1,1-dioxothiolan-3-yl)methyl]propanamide

C14H20N2O3S — CID 106591175

IUPAC2-(3-aminophenyl)-N-[(1,1-dioxothiolan-3-yl)methyl]propanamide
SMILESCC(C(=O)NCC1CCS(=O)(=O)C1)c1cccc(N)c1
InChIInChI=1S/C14H20N2O3S/c1-10(12-3-2-4-13(15)7-12)14(17)16-8-11-5-6-20(18,19)9-11/h2-4,7,10-11H,5-6,8-9,15H2,1H3,(H,16,17)
InChIKeyDAYFRQRUQCEVRL-UHFFFAOYSA-N
MW296.39 g/mol
LogP0.92
Rot. Bonds4

About 2-(3-aminophenyl)-N-[(1,1-dioxothiolan-3-yl)methyl]propanamide

2-(3-aminophenyl)-N-[(1,1-dioxothiolan-3-yl)methyl]propanamide (PubChem CID 106591175) has the molecular formula C14H20N2O3S and a molecular weight of 296.39 g/mol. Its IUPAC name is 2-(3-aminophenyl)-N-[(1,1-dioxothiolan-3-yl)methyl]propanamide.

Molecular Properties

Compound Name2-(3-aminophenyl)-N-[(1,1-dioxothiolan-3-yl)methyl]propanamide
PubChem CID106591175
Molecular FormulaC14H20N2O3S
Molecular Weight296.39 g/mol
Exact Mass296.12
IUPAC Name2-(3-aminophenyl)-N-[(1,1-dioxothiolan-3-yl)methyl]propanamide
SMILESCC(C(=O)NCC1CCS(=O)(=O)C1)c1cccc(N)c1
InChIInChI=1S/C14H20N2O3S/c1-10(12-3-2-4-13(15)7-12)14(17)16-8-11-5-6-20(18,19)9-11/h2-4,7,10-11H,5-6,8-9,15H2,1H3,(H,16,17)
InChIKeyDAYFRQRUQCEVRL-UHFFFAOYSA-N
XLogP0.92
TPSA89.26 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.39
LogP ≤ 50.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-(3-aminophenyl)-N-[(1-methylpyrrolidin-3-yl)methyl]propanamide
CID 106590972
(2S)-2-amino-N-[[(3R)-1,1-dioxothiolan-3-yl]methyl]propanamide
CID 51892168
2-(3-aminophenyl)-N-cyclopropylpropanamide
CID 106590663
2-(3-aminophenyl)-N-(1,1-dioxothiolan-3-yl)-N-ethylpropanamide
CID 106591044
(2R)-2-(3-chlorophenoxy)-N-[[(3R)-1,1-dioxothiolan-3-yl]methyl]propanamide
CID 94006431
2-(3-aminophenyl)-N-[2-[cyclopropyl(methyl)amino]ethyl]propanamide
CID 106591402
2-amino-N-[(1,1-dioxothiolan-3-yl)methyl]-3-methylbutanamide
CID 61058403
2-bromo-N-[(1,1-dioxothiolan-3-yl)methyl]propanamide
CID 107904735
1-[(1,1-dioxothiolan-3-yl)methyl]-3-(2-hydroxy-2-phenylethyl)urea
CID 53498206
2-(3-aminophenyl)-N-(3-methyl-2-propan-2-ylbutyl)propanamide
CID 106591920
2-(3-aminophenyl)-N-(2-cyclopentyloxyethyl)propanamide
CID 106591466
2-[[(1S)-1-(3-chlorophenyl)ethyl]amino]-N-[[(3S)-1,1-dioxothiolan-3-yl]methyl]acetamide
CID 97333341

Frequently Asked Questions

What is the IUPAC name of 2-(3-aminophenyl)-N-[(1,1-dioxothiolan-3-yl)methyl]propanamide?
The IUPAC name of 2-(3-aminophenyl)-N-[(1,1-dioxothiolan-3-yl)methyl]propanamide (CID 106591175) is 2-(3-aminophenyl)-N-[(1,1-dioxothiolan-3-yl)methyl]propanamide.
What is the SMILES notation for 2-(3-aminophenyl)-N-[(1,1-dioxothiolan-3-yl)methyl]propanamide?
The canonical SMILES for 2-(3-aminophenyl)-N-[(1,1-dioxothiolan-3-yl)methyl]propanamide is CC(C(=O)NCC1CCS(=O)(=O)C1)c1cccc(N)c1.
What is the InChIKey of 2-(3-aminophenyl)-N-[(1,1-dioxothiolan-3-yl)methyl]propanamide?
The InChIKey is DAYFRQRUQCEVRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N2O3S/c1-10(12-3-2-4-13(15)7-12)14(17)16-8-11-5-6-20(18,19)9-11/h2-4,7,10-11H,5-6,8-9,15H2,1H3,(H,16,17).
What are the key properties of 2-(3-aminophenyl)-N-[(1,1-dioxothiolan-3-yl)methyl]propanamide?
2-(3-aminophenyl)-N-[(1,1-dioxothiolan-3-yl)methyl]propanamide has a molecular weight of 296.39 g/mol, XLogP of 0.92, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-aminophenyl)-N-[(1,1-dioxothiolan-3-yl)methyl]propanamide is sourced from PubChem (CID 106591175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).