5-amino-2-(dimethylamino)-N-(1,1-dioxothiolan-3-yl)-N-methylbenzamide

C14H21N3O3S — CID 61102706

IUPAC5-amino-2-(dimethylamino)-N-(1,1-dioxothiolan-3-yl)-N-methylbenzamide
SMILESCN(C)c1ccc(N)cc1C(=O)N(C)C1CCS(=O)(=O)C1
InChIInChI=1S/C14H21N3O3S/c1-16(2)13-5-4-10(15)8-12(13)14(18)17(3)11-6-7-21(19,20)9-11/h4-5,8,11H,6-7,9,15H2,1-3H3
InChIKeyWMYLQVVTIKEESL-UHFFFAOYSA-N
MW311.41 g/mol
LogP0.59
Rot. Bonds3

About 5-amino-2-(dimethylamino)-N-(1,1-dioxothiolan-3-yl)-N-methylbenzamide

5-amino-2-(dimethylamino)-N-(1,1-dioxothiolan-3-yl)-N-methylbenzamide (PubChem CID 61102706) has the molecular formula C14H21N3O3S and a molecular weight of 311.41 g/mol. Its IUPAC name is 5-amino-2-(dimethylamino)-N-(1,1-dioxothiolan-3-yl)-N-methylbenzamide.

Molecular Properties

Compound Name5-amino-2-(dimethylamino)-N-(1,1-dioxothiolan-3-yl)-N-methylbenzamide
PubChem CID61102706
Molecular FormulaC14H21N3O3S
Molecular Weight311.41 g/mol
Exact Mass311.13
IUPAC Name5-amino-2-(dimethylamino)-N-(1,1-dioxothiolan-3-yl)-N-methylbenzamide
SMILESCN(C)c1ccc(N)cc1C(=O)N(C)C1CCS(=O)(=O)C1
InChIInChI=1S/C14H21N3O3S/c1-16(2)13-5-4-10(15)8-12(13)14(18)17(3)11-6-7-21(19,20)9-11/h4-5,8,11H,6-7,9,15H2,1-3H3
InChIKeyWMYLQVVTIKEESL-UHFFFAOYSA-N
XLogP0.59
TPSA83.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.41
LogP ≤ 50.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

5-amino-N-(1,1-dioxothiolan-3-yl)-2-fluoro-N,3-dimethylbenzamide
CID 103295992
2-amino-N-(1,1-dioxothiolan-3-yl)-4-fluoro-N-methylbenzamide
CID 63110270
1-N-[(3R)-1,1-dioxothiolan-3-yl]-4-N-[(3S)-1,1-dioxothiolan-3-yl]-1-N,4-N-dimethylbenzene-1,4-dicarboxamide
CID 27279993
N-(1,1-dioxothiolan-3-yl)-N,2,4,5-tetramethylbenzamide
CID 110763131
3-amino-2-chloro-N-(1,1-dioxothiolan-3-yl)-N-methylbenzamide
CID 112575061
5-amino-N-cyclopropyl-2-(dimethylamino)-N-ethylbenzamide
CID 61095548
2-benzoyl-N-[(3S)-1,1-dioxothiolan-3-yl]-N-methylbenzamide
CID 7173985
2-bromo-N-[(3R)-1,1-dioxothiolan-3-yl]-N-methylbenzamide
CID 7259715
4-bromo-N-(1,1-dioxothiolan-3-yl)-N-methyl-2-sulfanylbenzamide
CID 107023419
5-bromo-N-(1,1-dioxothiolan-3-yl)-N,2-dimethylbenzamide
CID 65307183
N-(1,1-dioxothiolan-3-yl)-N,2,5-trimethylfuran-3-carboxamide
CID 43053942
5-amino-N-(1,1-dioxothiolan-3-yl)-N-ethyl-2-fluorobenzamide
CID 61112675

Frequently Asked Questions

What is the IUPAC name of 5-amino-2-(dimethylamino)-N-(1,1-dioxothiolan-3-yl)-N-methylbenzamide?
The IUPAC name of 5-amino-2-(dimethylamino)-N-(1,1-dioxothiolan-3-yl)-N-methylbenzamide (CID 61102706) is 5-amino-2-(dimethylamino)-N-(1,1-dioxothiolan-3-yl)-N-methylbenzamide.
What is the SMILES notation for 5-amino-2-(dimethylamino)-N-(1,1-dioxothiolan-3-yl)-N-methylbenzamide?
The canonical SMILES for 5-amino-2-(dimethylamino)-N-(1,1-dioxothiolan-3-yl)-N-methylbenzamide is CN(C)c1ccc(N)cc1C(=O)N(C)C1CCS(=O)(=O)C1.
What is the InChIKey of 5-amino-2-(dimethylamino)-N-(1,1-dioxothiolan-3-yl)-N-methylbenzamide?
The InChIKey is WMYLQVVTIKEESL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21N3O3S/c1-16(2)13-5-4-10(15)8-12(13)14(18)17(3)11-6-7-21(19,20)9-11/h4-5,8,11H,6-7,9,15H2,1-3H3.
What are the key properties of 5-amino-2-(dimethylamino)-N-(1,1-dioxothiolan-3-yl)-N-methylbenzamide?
5-amino-2-(dimethylamino)-N-(1,1-dioxothiolan-3-yl)-N-methylbenzamide has a molecular weight of 311.41 g/mol, XLogP of 0.59, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-2-(dimethylamino)-N-(1,1-dioxothiolan-3-yl)-N-methylbenzamide is sourced from PubChem (CID 61102706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).