N-(3-methoxypropyl)-2-(2-methyl-N-methylsulfonyl-5-nitroanilino)acetamide

C14H21N3O6S — CID 53280945

IUPACN-(3-methoxypropyl)-2-(2-methyl-N-methylsulfonyl-5-nitroanilino)acetamide
SMILESCOCCCNC(=O)CN(c1cc([N+](=O)[O-])ccc1C)S(C)(=O)=O
InChIInChI=1S/C14H21N3O6S/c1-11-5-6-12(17(19)20)9-13(11)16(24(3,21)22)10-14(18)15-7-4-8-23-2/h5-6,9H,4,7-8,10H2,1-3H3,(H,15,18)
InChIKeyVYXBQHZTBVRXEV-UHFFFAOYSA-N
MW359.40 g/mol
LogP0.82
Rot. Bonds9

About N-(3-methoxypropyl)-2-(2-methyl-N-methylsulfonyl-5-nitroanilino)acetamide

N-(3-methoxypropyl)-2-(2-methyl-N-methylsulfonyl-5-nitroanilino)acetamide (PubChem CID 53280945) has the molecular formula C14H21N3O6S and a molecular weight of 359.40 g/mol. Its IUPAC name is N-(3-methoxypropyl)-2-(2-methyl-N-methylsulfonyl-5-nitroanilino)acetamide.

Molecular Properties

Compound NameN-(3-methoxypropyl)-2-(2-methyl-N-methylsulfonyl-5-nitroanilino)acetamide
PubChem CID53280945
Molecular FormulaC14H21N3O6S
Molecular Weight359.40 g/mol
Exact Mass359.12
IUPAC NameN-(3-methoxypropyl)-2-(2-methyl-N-methylsulfonyl-5-nitroanilino)acetamide
SMILESCOCCCNC(=O)CN(c1cc([N+](=O)[O-])ccc1C)S(C)(=O)=O
InChIInChI=1S/C14H21N3O6S/c1-11-5-6-12(17(19)20)9-13(11)16(24(3,21)22)10-14(18)15-7-4-8-23-2/h5-6,9H,4,7-8,10H2,1-3H3,(H,15,18)
InChIKeyVYXBQHZTBVRXEV-UHFFFAOYSA-N
XLogP0.82
TPSA118.85 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.40
LogP ≤ 50.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-(3-cyclohexyloxypropyl)-2-(2-methyl-N-methylsulfonyl-5-nitroanilino)acetamide
CID 30254610
2-(2-methyl-N-methylsulfonyl-5-nitroanilino)-N-propan-2-ylacetamide
CID 19061940
N-[3-(2-methoxyethoxy)propyl]-2-(2-methyl-N-methylsulfonylanilino)acetamide
CID 55408036
N-[3-[(4-fluorophenyl)methylsulfanyl]propyl]-2-(2-methyl-N-methylsulfonyl-5-nitroanilino)acetamide
CID 30254605
N-(3-cyclohexyloxypropyl)-2-(2-methoxy-N-methylsulfonyl-5-nitroanilino)acetamide
CID 30247882
2-(2-methoxy-N-methylsulfonyl-5-nitroanilino)-N-[3-(4-methoxyphenyl)propyl]acetamide
CID 30247726
N-(4-iodophenyl)-2-(2-methyl-N-methylsulfonyl-5-nitroanilino)acetamide
CID 2199663
N-(4-fluorophenyl)-2-(2-methyl-N-methylsulfonyl-5-nitroanilino)acetamide
CID 53280872
2-(2-bromo-4-methyl-N-methylsulfonylanilino)-N-(3-methoxypropyl)acetamide
CID 113156490
2-(2-methyl-N-methylsulfonyl-5-nitroanilino)-N-[[(2S)-oxolan-2-yl]methyl]acetamide
CID 2199589
N-(2,3-dimethylphenyl)-2-(2-methyl-N-methylsulfonyl-5-nitroanilino)acetamide
CID 2948916
N-[1-(2-methoxyphenyl)ethyl]-2-(2-methyl-N-methylsulfonyl-5-nitroanilino)acetamide
CID 133265347

Frequently Asked Questions

What is the IUPAC name of N-(3-methoxypropyl)-2-(2-methyl-N-methylsulfonyl-5-nitroanilino)acetamide?
The IUPAC name of N-(3-methoxypropyl)-2-(2-methyl-N-methylsulfonyl-5-nitroanilino)acetamide (CID 53280945) is N-(3-methoxypropyl)-2-(2-methyl-N-methylsulfonyl-5-nitroanilino)acetamide.
What is the SMILES notation for N-(3-methoxypropyl)-2-(2-methyl-N-methylsulfonyl-5-nitroanilino)acetamide?
The canonical SMILES for N-(3-methoxypropyl)-2-(2-methyl-N-methylsulfonyl-5-nitroanilino)acetamide is COCCCNC(=O)CN(c1cc([N+](=O)[O-])ccc1C)S(C)(=O)=O.
What is the InChIKey of N-(3-methoxypropyl)-2-(2-methyl-N-methylsulfonyl-5-nitroanilino)acetamide?
The InChIKey is VYXBQHZTBVRXEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21N3O6S/c1-11-5-6-12(17(19)20)9-13(11)16(24(3,21)22)10-14(18)15-7-4-8-23-2/h5-6,9H,4,7-8,10H2,1-3H3,(H,15,18).
What are the key properties of N-(3-methoxypropyl)-2-(2-methyl-N-methylsulfonyl-5-nitroanilino)acetamide?
N-(3-methoxypropyl)-2-(2-methyl-N-methylsulfonyl-5-nitroanilino)acetamide has a molecular weight of 359.40 g/mol, XLogP of 0.82, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-methoxypropyl)-2-(2-methyl-N-methylsulfonyl-5-nitroanilino)acetamide is sourced from PubChem (CID 53280945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).