N-(4-aminophenyl)-2-[(1,1-dioxothiolan-3-yl)-methylamino]-N-methylacetamide

C14H21N3O3S — CID 43648422

IUPACN-(4-aminophenyl)-2-[(1,1-dioxothiolan-3-yl)-methylamino]-N-methylacetamide
SMILESCN(C(=O)CN(C)C1CCS(=O)(=O)C1)c1ccc(N)cc1
InChIInChI=1S/C14H21N3O3S/c1-16(13-7-8-21(19,20)10-13)9-14(18)17(2)12-5-3-11(15)4-6-12/h3-6,13H,7-10,15H2,1-2H3
InChIKeyOXERYSGZMVBSKB-UHFFFAOYSA-N
MW311.41 g/mol
LogP0.35
Rot. Bonds4

About N-(4-aminophenyl)-2-[(1,1-dioxothiolan-3-yl)-methylamino]-N-methylacetamide

N-(4-aminophenyl)-2-[(1,1-dioxothiolan-3-yl)-methylamino]-N-methylacetamide (PubChem CID 43648422) has the molecular formula C14H21N3O3S and a molecular weight of 311.41 g/mol. Its IUPAC name is N-(4-aminophenyl)-2-[(1,1-dioxothiolan-3-yl)-methylamino]-N-methylacetamide.

Molecular Properties

Compound NameN-(4-aminophenyl)-2-[(1,1-dioxothiolan-3-yl)-methylamino]-N-methylacetamide
PubChem CID43648422
Molecular FormulaC14H21N3O3S
Molecular Weight311.41 g/mol
Exact Mass311.13
IUPAC NameN-(4-aminophenyl)-2-[(1,1-dioxothiolan-3-yl)-methylamino]-N-methylacetamide
SMILESCN(C(=O)CN(C)C1CCS(=O)(=O)C1)c1ccc(N)cc1
InChIInChI=1S/C14H21N3O3S/c1-16(13-7-8-21(19,20)10-13)9-14(18)17(2)12-5-3-11(15)4-6-12/h3-6,13H,7-10,15H2,1-2H3
InChIKeyOXERYSGZMVBSKB-UHFFFAOYSA-N
XLogP0.35
TPSA83.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.41
LogP ≤ 50.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

N-(4-aminophenyl)-N-methyl-2-[methyl(oxolan-3-yl)amino]acetamide
CID 82733451
N-(4-aminophenyl)-N-methyl-2-[methyl-(1-methylpiperidin-3-yl)amino]acetamide
CID 62545498
N-(4-aminophenyl)-2-[cyclohexyl(ethyl)amino]-N-methylacetamide
CID 43375625
[2-[cyclopentyl-[(3S)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 4-aminobenzoate
CID 9045623
N-(4-aminophenyl)-2-[cyclopentylmethyl(methyl)amino]-N-methylacetamide
CID 63630843
[2-[cyclopropyl-[(3R)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 4-aminobenzoate
CID 9045647
N-(4-aminophenyl)-2-[methoxy(methyl)amino]-N-methylacetamide
CID 43627611
2-[4-[acetyl(methyl)amino]phenyl]-N-(1,1-dioxothiolan-3-yl)-N-methylacetamide
CID 110674873
4-[(1,1-dioxothiolan-3-yl)-methylamino]benzoic acid
CID 43648875
2-[[(3S)-1,1-dioxothiolan-3-yl]-methylamino]-N-(furan-3-ylmethyl)-N-methylacetamide
CID 125179712
N-[(5-amino-2-methylphenyl)methyl]-N-methyl-1,1-dioxothiolan-3-amine
CID 82134181
N-cyclopentyl-2-[(1,1-dioxothiolan-3-yl)-methylamino]-N-(2-phenylethyl)acetamide
CID 78871349

Frequently Asked Questions

What is the IUPAC name of N-(4-aminophenyl)-2-[(1,1-dioxothiolan-3-yl)-methylamino]-N-methylacetamide?
The IUPAC name of N-(4-aminophenyl)-2-[(1,1-dioxothiolan-3-yl)-methylamino]-N-methylacetamide (CID 43648422) is N-(4-aminophenyl)-2-[(1,1-dioxothiolan-3-yl)-methylamino]-N-methylacetamide.
What is the SMILES notation for N-(4-aminophenyl)-2-[(1,1-dioxothiolan-3-yl)-methylamino]-N-methylacetamide?
The canonical SMILES for N-(4-aminophenyl)-2-[(1,1-dioxothiolan-3-yl)-methylamino]-N-methylacetamide is CN(C(=O)CN(C)C1CCS(=O)(=O)C1)c1ccc(N)cc1.
What is the InChIKey of N-(4-aminophenyl)-2-[(1,1-dioxothiolan-3-yl)-methylamino]-N-methylacetamide?
The InChIKey is OXERYSGZMVBSKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21N3O3S/c1-16(13-7-8-21(19,20)10-13)9-14(18)17(2)12-5-3-11(15)4-6-12/h3-6,13H,7-10,15H2,1-2H3.
What are the key properties of N-(4-aminophenyl)-2-[(1,1-dioxothiolan-3-yl)-methylamino]-N-methylacetamide?
N-(4-aminophenyl)-2-[(1,1-dioxothiolan-3-yl)-methylamino]-N-methylacetamide has a molecular weight of 311.41 g/mol, XLogP of 0.35, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-aminophenyl)-2-[(1,1-dioxothiolan-3-yl)-methylamino]-N-methylacetamide is sourced from PubChem (CID 43648422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).