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

C15H21N3O7S — CID 2968893

IUPAC2-(2-methoxy-N-methylsulfonyl-5-nitroanilino)-N-(oxolan-2-ylmethyl)acetamide
SMILESCOc1ccc([N+](=O)[O-])cc1N(CC(=O)NCC1CCCO1)S(C)(=O)=O
InChIInChI=1S/C15H21N3O7S/c1-24-14-6-5-11(18(20)21)8-13(14)17(26(2,22)23)10-15(19)16-9-12-4-3-7-25-12/h5-6,8,12H,3-4,7,9-10H2,1-2H3,(H,16,19)
InChIKeyGMIIOHCQBJIGMI-UHFFFAOYSA-N
MW387.41 g/mol
LogP0.66
Rot. Bonds8

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

2-(2-methoxy-N-methylsulfonyl-5-nitroanilino)-N-(oxolan-2-ylmethyl)acetamide (PubChem CID 2968893) has the molecular formula C15H21N3O7S and a molecular weight of 387.41 g/mol. Its IUPAC name is 2-(2-methoxy-N-methylsulfonyl-5-nitroanilino)-N-(oxolan-2-ylmethyl)acetamide.

Molecular Properties

Compound Name2-(2-methoxy-N-methylsulfonyl-5-nitroanilino)-N-(oxolan-2-ylmethyl)acetamide
PubChem CID2968893
Molecular FormulaC15H21N3O7S
Molecular Weight387.41 g/mol
Exact Mass387.11
IUPAC Name2-(2-methoxy-N-methylsulfonyl-5-nitroanilino)-N-(oxolan-2-ylmethyl)acetamide
SMILESCOc1ccc([N+](=O)[O-])cc1N(CC(=O)NCC1CCCO1)S(C)(=O)=O
InChIInChI=1S/C15H21N3O7S/c1-24-14-6-5-11(18(20)21)8-13(14)17(26(2,22)23)10-15(19)16-9-12-4-3-7-25-12/h5-6,8,12H,3-4,7,9-10H2,1-2H3,(H,16,19)
InChIKeyGMIIOHCQBJIGMI-UHFFFAOYSA-N
XLogP0.66
TPSA128.08 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.41
LogP ≤ 50.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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

2-(2-methyl-N-methylsulfonyl-5-nitroanilino)-N-[[(2S)-oxolan-2-yl]methyl]acetamide
CID 2199589
2-(3-chloro-4-methoxy-N-methylsulfonylanilino)-N-[[(2S)-oxolan-2-yl]methyl]acetamide
CID 1143002
2-(2-methoxy-N-methylsulfonyl-5-nitroanilino)-N-propan-2-ylacetamide
CID 5000921
N-(3-cyclohexyloxypropyl)-2-(2-methoxy-N-methylsulfonyl-5-nitroanilino)acetamide
CID 30247882
3-(2-methoxy-N-methylsulfonylanilino)-N-(oxolan-2-ylmethyl)propanamide
CID 113144466
2-(4-methoxy-N-methylsulfonylanilino)-N-[[(2R)-oxolan-2-yl]methyl]acetamide
CID 815924
2-[[2-(2-methoxy-5-methyl-N-methylsulfonylanilino)acetyl]amino]-N-[[(2S)-oxolan-2-yl]methyl]benzamide
CID 40986070
2-(N-(3,4-dimethoxyphenyl)sulfonylanilino)-N-[[(2R)-oxolan-2-yl]methyl]acetamide
CID 1006725
N-[(2S)-butan-2-yl]-2-(2-methoxy-N-methylsulfonyl-5-nitroanilino)acetamide
CID 124550853
2-(2,4-dimethoxy-N-(2-nitrophenyl)sulfonylanilino)-N-[[(2R)-oxolan-2-yl]methyl]acetamide
CID 26771886
2-(N-(3,4-dimethoxyphenyl)sulfonyl-4-methoxyanilino)-N-(oxolan-2-ylmethyl)acetamide
CID 3121372
2-(2,4-dichloro-N-methylsulfonylanilino)-N-[[(2S)-oxolan-2-yl]methyl]acetamide
CID 2235690

Frequently Asked Questions

What is the IUPAC name of 2-(2-methoxy-N-methylsulfonyl-5-nitroanilino)-N-(oxolan-2-ylmethyl)acetamide?
The IUPAC name of 2-(2-methoxy-N-methylsulfonyl-5-nitroanilino)-N-(oxolan-2-ylmethyl)acetamide (CID 2968893) is 2-(2-methoxy-N-methylsulfonyl-5-nitroanilino)-N-(oxolan-2-ylmethyl)acetamide.
What is the SMILES notation for 2-(2-methoxy-N-methylsulfonyl-5-nitroanilino)-N-(oxolan-2-ylmethyl)acetamide?
The canonical SMILES for 2-(2-methoxy-N-methylsulfonyl-5-nitroanilino)-N-(oxolan-2-ylmethyl)acetamide is COc1ccc([N+](=O)[O-])cc1N(CC(=O)NCC1CCCO1)S(C)(=O)=O.
What is the InChIKey of 2-(2-methoxy-N-methylsulfonyl-5-nitroanilino)-N-(oxolan-2-ylmethyl)acetamide?
The InChIKey is GMIIOHCQBJIGMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21N3O7S/c1-24-14-6-5-11(18(20)21)8-13(14)17(26(2,22)23)10-15(19)16-9-12-4-3-7-25-12/h5-6,8,12H,3-4,7,9-10H2,1-2H3,(H,16,19).
What are the key properties of 2-(2-methoxy-N-methylsulfonyl-5-nitroanilino)-N-(oxolan-2-ylmethyl)acetamide?
2-(2-methoxy-N-methylsulfonyl-5-nitroanilino)-N-(oxolan-2-ylmethyl)acetamide has a molecular weight of 387.41 g/mol, XLogP of 0.66, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-methoxy-N-methylsulfonyl-5-nitroanilino)-N-(oxolan-2-ylmethyl)acetamide is sourced from PubChem (CID 2968893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).