2-(4-aminophenyl)-N-[(1,1-dioxothiolan-3-yl)methyl]-2-methylpropanamide

C15H22N2O3S — CID 80554939

IUPAC2-(4-aminophenyl)-N-[(1,1-dioxothiolan-3-yl)methyl]-2-methylpropanamide
SMILESCC(C)(C(=O)NCC1CCS(=O)(=O)C1)c1ccc(N)cc1
InChIInChI=1S/C15H22N2O3S/c1-15(2,12-3-5-13(16)6-4-12)14(18)17-9-11-7-8-21(19,20)10-11/h3-6,11H,7-10,16H2,1-2H3,(H,17,18)
InChIKeyOKMYNIRFZPSUOW-UHFFFAOYSA-N
MW310.42 g/mol
LogP1.10
Rot. Bonds4

About 2-(4-aminophenyl)-N-[(1,1-dioxothiolan-3-yl)methyl]-2-methylpropanamide

2-(4-aminophenyl)-N-[(1,1-dioxothiolan-3-yl)methyl]-2-methylpropanamide (PubChem CID 80554939) has the molecular formula C15H22N2O3S and a molecular weight of 310.42 g/mol. Its IUPAC name is 2-(4-aminophenyl)-N-[(1,1-dioxothiolan-3-yl)methyl]-2-methylpropanamide.

Molecular Properties

Compound Name2-(4-aminophenyl)-N-[(1,1-dioxothiolan-3-yl)methyl]-2-methylpropanamide
PubChem CID80554939
Molecular FormulaC15H22N2O3S
Molecular Weight310.42 g/mol
Exact Mass310.14
IUPAC Name2-(4-aminophenyl)-N-[(1,1-dioxothiolan-3-yl)methyl]-2-methylpropanamide
SMILESCC(C)(C(=O)NCC1CCS(=O)(=O)C1)c1ccc(N)cc1
InChIInChI=1S/C15H22N2O3S/c1-15(2,12-3-5-13(16)6-4-12)14(18)17-9-11-7-8-21(19,20)10-11/h3-6,11H,7-10,16H2,1-2H3,(H,17,18)
InChIKeyOKMYNIRFZPSUOW-UHFFFAOYSA-N
XLogP1.10
TPSA89.26 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.42
LogP ≤ 51.10
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

1-(4-aminophenyl)-3-[(1,1-dioxothiolan-3-yl)methyl]urea
CID 43827844
3-[(1,1-dioxothiolan-3-yl)methylamino]-2,2-dimethyl-3-oxopropanoic acid
CID 82821582
2-(aminomethyl)-N-[(1,1-dioxothiolan-3-yl)methyl]-2-methylbutanamide
CID 114290613
(2S)-2-amino-N-[(1,1-dioxothiolan-3-yl)methyl]-3,3-dimethylbutanamide
CID 61158739
2-(4-aminophenyl)-N-[3-(cyclopropylmethoxy)propyl]-2-methylpropanamide
CID 80555501
1-[(1,1-dioxothiolan-3-yl)methyl]-3-[4-(trifluoromethyl)phenyl]urea
CID 47032195
N-(4-aminophenyl)-2-(1,1-dioxothiolan-3-yl)acetamide
CID 55163078
2-(3-aminophenyl)-N-[(1,1-dioxothiolan-3-yl)methyl]propanamide
CID 106591175
N-(4-aminocyclohexyl)-2-(4-aminophenyl)-2-methylpropanamide
CID 80556915
2-cyano-N-[(1,1-dioxothiolan-3-yl)methyl]-2-ethylbutanamide
CID 62132151
2-[4-(aminomethyl)phenyl]-N-[(1,1-dioxothiolan-3-yl)methyl]acetamide
CID 63590687
(2S)-2-amino-N-[[(3R)-1,1-dioxothiolan-3-yl]methyl]propanamide
CID 51892168

Frequently Asked Questions

What is the IUPAC name of 2-(4-aminophenyl)-N-[(1,1-dioxothiolan-3-yl)methyl]-2-methylpropanamide?
The IUPAC name of 2-(4-aminophenyl)-N-[(1,1-dioxothiolan-3-yl)methyl]-2-methylpropanamide (CID 80554939) is 2-(4-aminophenyl)-N-[(1,1-dioxothiolan-3-yl)methyl]-2-methylpropanamide.
What is the SMILES notation for 2-(4-aminophenyl)-N-[(1,1-dioxothiolan-3-yl)methyl]-2-methylpropanamide?
The canonical SMILES for 2-(4-aminophenyl)-N-[(1,1-dioxothiolan-3-yl)methyl]-2-methylpropanamide is CC(C)(C(=O)NCC1CCS(=O)(=O)C1)c1ccc(N)cc1.
What is the InChIKey of 2-(4-aminophenyl)-N-[(1,1-dioxothiolan-3-yl)methyl]-2-methylpropanamide?
The InChIKey is OKMYNIRFZPSUOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N2O3S/c1-15(2,12-3-5-13(16)6-4-12)14(18)17-9-11-7-8-21(19,20)10-11/h3-6,11H,7-10,16H2,1-2H3,(H,17,18).
What are the key properties of 2-(4-aminophenyl)-N-[(1,1-dioxothiolan-3-yl)methyl]-2-methylpropanamide?
2-(4-aminophenyl)-N-[(1,1-dioxothiolan-3-yl)methyl]-2-methylpropanamide has a molecular weight of 310.42 g/mol, XLogP of 1.10, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-aminophenyl)-N-[(1,1-dioxothiolan-3-yl)methyl]-2-methylpropanamide is sourced from PubChem (CID 80554939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).