2-(2-methyl-N-methylsulfonyl-5-nitroanilino)-N-(oxolan-2-ylmethyl)acetamide

C15H21N3O6S — CID 2949107

IUPAC2-(2-methyl-N-methylsulfonyl-5-nitroanilino)-N-(oxolan-2-ylmethyl)acetamide
SMILESCc1ccc([N+](=O)[O-])cc1N(CC(=O)NCC1CCCO1)S(C)(=O)=O
InChIInChI=1S/C15H21N3O6S/c1-11-5-6-12(18(20)21)8-14(11)17(25(2,22)23)10-15(19)16-9-13-4-3-7-24-13/h5-6,8,13H,3-4,7,9-10H2,1-2H3,(H,16,19)
InChIKeyNDLHTNQLMRZREV-UHFFFAOYSA-N
MW371.42 g/mol
LogP0.96
Rot. Bonds7

About 2-(2-methyl-N-methylsulfonyl-5-nitroanilino)-N-(oxolan-2-ylmethyl)acetamide

2-(2-methyl-N-methylsulfonyl-5-nitroanilino)-N-(oxolan-2-ylmethyl)acetamide (PubChem CID 2949107) has the molecular formula C15H21N3O6S and a molecular weight of 371.42 g/mol. Its IUPAC name is 2-(2-methyl-N-methylsulfonyl-5-nitroanilino)-N-(oxolan-2-ylmethyl)acetamide.

Molecular Properties

Compound Name2-(2-methyl-N-methylsulfonyl-5-nitroanilino)-N-(oxolan-2-ylmethyl)acetamide
PubChem CID2949107
Molecular FormulaC15H21N3O6S
Molecular Weight371.42 g/mol
Exact Mass371.12
IUPAC Name2-(2-methyl-N-methylsulfonyl-5-nitroanilino)-N-(oxolan-2-ylmethyl)acetamide
SMILESCc1ccc([N+](=O)[O-])cc1N(CC(=O)NCC1CCCO1)S(C)(=O)=O
InChIInChI=1S/C15H21N3O6S/c1-11-5-6-12(18(20)21)8-14(11)17(25(2,22)23)10-15(19)16-9-13-4-3-7-24-13/h5-6,8,13H,3-4,7,9-10H2,1-2H3,(H,16,19)
InChIKeyNDLHTNQLMRZREV-UHFFFAOYSA-N
XLogP0.96
TPSA118.85 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.42
LogP ≤ 50.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

1-methyl-3-nitro-4-(((tetrahydrofuran-2-yl)methyl)amino)quinolin-2(1H)-one
CID 2879555
N~1~-cyclopentyl-N~2~-(2-methyl-5-nitrophenyl)-N~2~-(methylsulfonyl)glycinamide
CID 2948835
N~2~-[(4-methylphenyl)sulfonyl]-N~2~-(3-nitrophenyl)-N~1~-(tetrahydro-2-furanylmethyl)glycinamide
CID 2949463
1-ethyl-3-nitro-4-(((tetrahydrofuran-2-yl)methyl)amino)quinolin-2(1H)-one
CID 3823994
2-(N-methylsulfonyl-3-nitroanilino)-N-(oxolan-2-ylmethyl)acetamide
CID 2928771
2-[(4-ethylphenyl)(methylsulfonyl)amino]-N-(oxolan-2-ylmethyl)acetamide
CID 2929871
2-(2-methyl-N-methylsulfonylanilino)-N-(oxolan-2-ylmethyl)acetamide
CID 2896626
2-[(2,3-dimethylphenyl)(methylsulfonyl)amino]-N-(oxolan-2-ylmethyl)acetamide
CID 2916325
N1-(5-(1,1-dioxidoisothiazolidin-2-yl)-2-methylphenyl)-N2-(2-methoxyethyl)oxalamide
CID 7639003
N1-(1-(methylsulfonyl)-1,2,3,4-tetrahydroquinolin-7-yl)-N2-((tetrahydrofuran-2-yl)methyl)oxalamide
CID 18584497
N1-(4-methyl-2-nitrophenyl)-N2-((tetrahydrofuran-2-yl)methyl)oxalamide
CID 18588824
N1-(2-methyl-5-nitrophenyl)-N2-((tetrahydrofuran-2-yl)methyl)oxalamide
CID 18588903

Frequently Asked Questions

What is the IUPAC name of 2-(2-methyl-N-methylsulfonyl-5-nitroanilino)-N-(oxolan-2-ylmethyl)acetamide?
The IUPAC name of 2-(2-methyl-N-methylsulfonyl-5-nitroanilino)-N-(oxolan-2-ylmethyl)acetamide (CID 2949107) is 2-(2-methyl-N-methylsulfonyl-5-nitroanilino)-N-(oxolan-2-ylmethyl)acetamide.
What is the SMILES notation for 2-(2-methyl-N-methylsulfonyl-5-nitroanilino)-N-(oxolan-2-ylmethyl)acetamide?
The canonical SMILES for 2-(2-methyl-N-methylsulfonyl-5-nitroanilino)-N-(oxolan-2-ylmethyl)acetamide is Cc1ccc([N+](=O)[O-])cc1N(CC(=O)NCC1CCCO1)S(C)(=O)=O.
What is the InChIKey of 2-(2-methyl-N-methylsulfonyl-5-nitroanilino)-N-(oxolan-2-ylmethyl)acetamide?
The InChIKey is NDLHTNQLMRZREV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21N3O6S/c1-11-5-6-12(18(20)21)8-14(11)17(25(2,22)23)10-15(19)16-9-13-4-3-7-24-13/h5-6,8,13H,3-4,7,9-10H2,1-2H3,(H,16,19).
What are the key properties of 2-(2-methyl-N-methylsulfonyl-5-nitroanilino)-N-(oxolan-2-ylmethyl)acetamide?
2-(2-methyl-N-methylsulfonyl-5-nitroanilino)-N-(oxolan-2-ylmethyl)acetamide has a molecular weight of 371.42 g/mol, XLogP of 0.96, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-methyl-N-methylsulfonyl-5-nitroanilino)-N-(oxolan-2-ylmethyl)acetamide is sourced from PubChem (CID 2949107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).