2-(2-amino-N-methyl-3-methylsulfonylanilino)-N-propan-2-ylacetamide

C13H21N3O3S — CID 82002404

IUPAC2-(2-amino-N-methyl-3-methylsulfonylanilino)-N-propan-2-ylacetamide
SMILESCC(C)NC(=O)CN(C)c1cccc(S(C)(=O)=O)c1N
InChIInChI=1S/C13H21N3O3S/c1-9(2)15-12(17)8-16(3)10-6-5-7-11(13(10)14)20(4,18)19/h5-7,9H,8,14H2,1-4H3,(H,15,17)
InChIKeyOIRVMCMIVYUJHH-UHFFFAOYSA-N
MW299.40 g/mol
LogP0.63
Rot. Bonds5

About 2-(2-amino-N-methyl-3-methylsulfonylanilino)-N-propan-2-ylacetamide

2-(2-amino-N-methyl-3-methylsulfonylanilino)-N-propan-2-ylacetamide (PubChem CID 82002404) has the molecular formula C13H21N3O3S and a molecular weight of 299.40 g/mol. Its IUPAC name is 2-(2-amino-N-methyl-3-methylsulfonylanilino)-N-propan-2-ylacetamide.

Molecular Properties

Compound Name2-(2-amino-N-methyl-3-methylsulfonylanilino)-N-propan-2-ylacetamide
PubChem CID82002404
Molecular FormulaC13H21N3O3S
Molecular Weight299.40 g/mol
Exact Mass299.13
IUPAC Name2-(2-amino-N-methyl-3-methylsulfonylanilino)-N-propan-2-ylacetamide
SMILESCC(C)NC(=O)CN(C)c1cccc(S(C)(=O)=O)c1N
InChIInChI=1S/C13H21N3O3S/c1-9(2)15-12(17)8-16(3)10-6-5-7-11(13(10)14)20(4,18)19/h5-7,9H,8,14H2,1-4H3,(H,15,17)
InChIKeyOIRVMCMIVYUJHH-UHFFFAOYSA-N
XLogP0.63
TPSA92.50 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.40
LogP ≤ 50.63
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

2-(2-amino-N,3-dimethylanilino)-N-propan-2-ylacetamide
CID 114041230
3-(2-amino-N-methyl-3-methylsulfonylanilino)-2-methylpropanenitrile
CID 82002403
2-[methyl-[2-oxo-2-(propan-2-ylamino)ethyl]amino]benzoic acid
CID 55037894
1-N-ethyl-3-methylsulfonyl-1-N-propan-2-ylbenzene-1,2-diamine
CID 82003552
2-(4-amino-N,2-dimethylanilino)-N-propan-2-ylacetamide
CID 55005109
1-N,1-N-diethyl-3-methylsulfonylbenzene-1,2-diamine
CID 82002554
2-(3-hydrazinyl-N-methyl-2-nitroanilino)-N-propan-2-ylacetamide
CID 80900074
1-N-methyl-3-methylsulfonyl-1-N-(thiophen-2-ylmethyl)benzene-1,2-diamine
CID 82003034
2-(N-methyl-2-methylsulfonylanilino)acetic acid
CID 43453480
2-[methyl(1,2,3,4-tetrahydroquinolin-8-yl)amino]-N-propan-2-ylacetamide
CID 81214863
1-N-[(5-bromothiophen-3-yl)methyl]-1-N-methyl-3-methylsulfonylbenzene-1,2-diamine
CID 82002956
2-amino-3-[ethyl-[2-oxo-2-(propan-2-ylamino)ethyl]amino]benzoic acid
CID 115545429

Frequently Asked Questions

What is the IUPAC name of 2-(2-amino-N-methyl-3-methylsulfonylanilino)-N-propan-2-ylacetamide?
The IUPAC name of 2-(2-amino-N-methyl-3-methylsulfonylanilino)-N-propan-2-ylacetamide (CID 82002404) is 2-(2-amino-N-methyl-3-methylsulfonylanilino)-N-propan-2-ylacetamide.
What is the SMILES notation for 2-(2-amino-N-methyl-3-methylsulfonylanilino)-N-propan-2-ylacetamide?
The canonical SMILES for 2-(2-amino-N-methyl-3-methylsulfonylanilino)-N-propan-2-ylacetamide is CC(C)NC(=O)CN(C)c1cccc(S(C)(=O)=O)c1N.
What is the InChIKey of 2-(2-amino-N-methyl-3-methylsulfonylanilino)-N-propan-2-ylacetamide?
The InChIKey is OIRVMCMIVYUJHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21N3O3S/c1-9(2)15-12(17)8-16(3)10-6-5-7-11(13(10)14)20(4,18)19/h5-7,9H,8,14H2,1-4H3,(H,15,17).
What are the key properties of 2-(2-amino-N-methyl-3-methylsulfonylanilino)-N-propan-2-ylacetamide?
2-(2-amino-N-methyl-3-methylsulfonylanilino)-N-propan-2-ylacetamide has a molecular weight of 299.40 g/mol, XLogP of 0.63, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-amino-N-methyl-3-methylsulfonylanilino)-N-propan-2-ylacetamide is sourced from PubChem (CID 82002404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).