2-(N-methylsulfonyl-3-nitroanilino)-N-(oxolan-2-ylmethyl)acetamide

C14H19N3O6S — CID 2928771

IUPAC2-(N-methylsulfonyl-3-nitroanilino)-N-(oxolan-2-ylmethyl)acetamide
SMILESCS(=O)(=O)N(CC(=O)NCC1CCCO1)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C14H19N3O6S/c1-24(21,22)16(11-4-2-5-12(8-11)17(19)20)10-14(18)15-9-13-6-3-7-23-13/h2,4-5,8,13H,3,6-7,9-10H2,1H3,(H,15,18)
InChIKeyKVHJCZMQPGWWGH-UHFFFAOYSA-N
MW357.39 g/mol
LogP0.66
Rot. Bonds7

About 2-(N-methylsulfonyl-3-nitroanilino)-N-(oxolan-2-ylmethyl)acetamide

2-(N-methylsulfonyl-3-nitroanilino)-N-(oxolan-2-ylmethyl)acetamide (PubChem CID 2928771) has the molecular formula C14H19N3O6S and a molecular weight of 357.39 g/mol. Its IUPAC name is 2-(N-methylsulfonyl-3-nitroanilino)-N-(oxolan-2-ylmethyl)acetamide.

Molecular Properties

Compound Name2-(N-methylsulfonyl-3-nitroanilino)-N-(oxolan-2-ylmethyl)acetamide
PubChem CID2928771
Molecular FormulaC14H19N3O6S
Molecular Weight357.39 g/mol
Exact Mass357.10
IUPAC Name2-(N-methylsulfonyl-3-nitroanilino)-N-(oxolan-2-ylmethyl)acetamide
SMILESCS(=O)(=O)N(CC(=O)NCC1CCCO1)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C14H19N3O6S/c1-24(21,22)16(11-4-2-5-12(8-11)17(19)20)10-14(18)15-9-13-6-3-7-23-13/h2,4-5,8,13H,3,6-7,9-10H2,1H3,(H,15,18)
InChIKeyKVHJCZMQPGWWGH-UHFFFAOYSA-N
XLogP0.66
TPSA118.85 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.39
LogP ≤ 50.66
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

N-[2-(morpholin-4-yl)-2-oxoethyl]-N-(3-nitrophenyl)methanesulfonamide
CID 887128
N~2~-(2-methyl-5-nitrophenyl)-N~2~-(methylsulfonyl)-N~1~-(tetrahydro-2-furanylmethyl)glycinamide
CID 2949107
N~2~-[(4-methylphenyl)sulfonyl]-N~2~-(3-nitrophenyl)-N~1~-(tetrahydro-2-furanylmethyl)glycinamide
CID 2949463
N-(3-nitrophenyl)-N-[2-oxo-2-(pyrrolidin-1-yl)ethyl]methanesulfonamide
CID 887098
N-cyclopentyl-2-(N-methylsulfonyl-3-nitroanilino)acetamide
CID 951915
N-cycloheptyl-2-(N-methylsulfonyl-3-nitroanilino)acetamide
CID 1322701
2-[(3-nitrophenyl)(phenylsulfonyl)amino]-N-(oxolan-2-ylmethyl)acetamide
CID 2865331
2-(2-methyl-N-methylsulfonylanilino)-N-(oxolan-2-ylmethyl)acetamide
CID 2896626
N~2~-(4-iodophenyl)-N~2~-(methylsulfonyl)-N-(tetrahydrofuran-2-ylmethyl)glycinamide
CID 2929586
N1-(3-(1,1-dioxidoisothiazolidin-2-yl)phenyl)-N2-(2-methoxyethyl)oxalamide
CID 7638922
N1-(2-methyl-5-nitrophenyl)-N2-((tetrahydrofuran-2-yl)methyl)oxalamide
CID 18588903
2-(3-fluoro-N-methylsulfonylanilino)-N-(oxolan-2-ylmethyl)acetamide
CID 2948280

Frequently Asked Questions

What is the IUPAC name of 2-(N-methylsulfonyl-3-nitroanilino)-N-(oxolan-2-ylmethyl)acetamide?
The IUPAC name of 2-(N-methylsulfonyl-3-nitroanilino)-N-(oxolan-2-ylmethyl)acetamide (CID 2928771) is 2-(N-methylsulfonyl-3-nitroanilino)-N-(oxolan-2-ylmethyl)acetamide.
What is the SMILES notation for 2-(N-methylsulfonyl-3-nitroanilino)-N-(oxolan-2-ylmethyl)acetamide?
The canonical SMILES for 2-(N-methylsulfonyl-3-nitroanilino)-N-(oxolan-2-ylmethyl)acetamide is CS(=O)(=O)N(CC(=O)NCC1CCCO1)c1cccc([N+](=O)[O-])c1.
What is the InChIKey of 2-(N-methylsulfonyl-3-nitroanilino)-N-(oxolan-2-ylmethyl)acetamide?
The InChIKey is KVHJCZMQPGWWGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19N3O6S/c1-24(21,22)16(11-4-2-5-12(8-11)17(19)20)10-14(18)15-9-13-6-3-7-23-13/h2,4-5,8,13H,3,6-7,9-10H2,1H3,(H,15,18).
What are the key properties of 2-(N-methylsulfonyl-3-nitroanilino)-N-(oxolan-2-ylmethyl)acetamide?
2-(N-methylsulfonyl-3-nitroanilino)-N-(oxolan-2-ylmethyl)acetamide has a molecular weight of 357.39 g/mol, XLogP of 0.66, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(N-methylsulfonyl-3-nitroanilino)-N-(oxolan-2-ylmethyl)acetamide is sourced from PubChem (CID 2928771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).