2-(3-methoxy-2-nitroanilino)-N-methylethanesulfonamide

C10H15N3O5S — CID 106337686

IUPAC2-(3-methoxy-2-nitroanilino)-N-methylethanesulfonamide
SMILESCNS(=O)(=O)CCNc1cccc(OC)c1[N+](=O)[O-]
InChIInChI=1S/C10H15N3O5S/c1-11-19(16,17)7-6-12-8-4-3-5-9(18-2)10(8)13(14)15/h3-5,11-12H,6-7H2,1-2H3
InChIKeyPWTPUIWTRGJKMT-UHFFFAOYSA-N
MW289.31 g/mol
LogP0.56
Rot. Bonds7

About 2-(3-methoxy-2-nitroanilino)-N-methylethanesulfonamide

2-(3-methoxy-2-nitroanilino)-N-methylethanesulfonamide (PubChem CID 106337686) has the molecular formula C10H15N3O5S and a molecular weight of 289.31 g/mol. Its IUPAC name is 2-(3-methoxy-2-nitroanilino)-N-methylethanesulfonamide.

Molecular Properties

Compound Name2-(3-methoxy-2-nitroanilino)-N-methylethanesulfonamide
PubChem CID106337686
Molecular FormulaC10H15N3O5S
Molecular Weight289.31 g/mol
Exact Mass289.07
IUPAC Name2-(3-methoxy-2-nitroanilino)-N-methylethanesulfonamide
SMILESCNS(=O)(=O)CCNc1cccc(OC)c1[N+](=O)[O-]
InChIInChI=1S/C10H15N3O5S/c1-11-19(16,17)7-6-12-8-4-3-5-9(18-2)10(8)13(14)15/h3-5,11-12H,6-7H2,1-2H3
InChIKeyPWTPUIWTRGJKMT-UHFFFAOYSA-N
XLogP0.56
TPSA110.57 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.31
LogP ≤ 50.56
H-Bond Donors ≤ 52
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

3-methoxy-2-nitro-N-[2-(trifluoromethylsulfanyl)ethyl]aniline
CID 102809331
1-N-(3-methoxy-2-nitrophenyl)butane-1,3-diamine
CID 113393164
N-[2-(2,2-difluoroethoxy)ethyl]-3-methoxy-2-nitroaniline
CID 103081344
2-(3-methoxy-4-nitroanilino)-N-methylethanesulfonamide
CID 106337823
N-ethyl-2-[3-(ethylamino)-2-nitroanilino]ethanesulfonamide
CID 106343361
tert-butyl N-[2-(3-methoxy-2-nitroanilino)ethyl]carbamate
CID 104917337
2-[3-(methylamino)-2-nitroanilino]ethanesulfonamide
CID 80788563
N-[2-(cyclopropylmethoxy)ethyl]-3-methoxy-2-nitroaniline
CID 104917558
N-(3-cyclopentylpropyl)-3-methoxy-2-nitroaniline
CID 106012968
(3-methoxy-2-nitrophenyl)hydrazine
CID 80909118
3-N-(2-methylsulfonylethyl)-2-nitro-1-N-propylbenzene-1,3-diamine
CID 80791907
4-methoxy-1-(3-methoxy-2-nitroanilino)-2-methylbutan-2-ol
CID 106254031

Frequently Asked Questions

What is the IUPAC name of 2-(3-methoxy-2-nitroanilino)-N-methylethanesulfonamide?
The IUPAC name of 2-(3-methoxy-2-nitroanilino)-N-methylethanesulfonamide (CID 106337686) is 2-(3-methoxy-2-nitroanilino)-N-methylethanesulfonamide.
What is the SMILES notation for 2-(3-methoxy-2-nitroanilino)-N-methylethanesulfonamide?
The canonical SMILES for 2-(3-methoxy-2-nitroanilino)-N-methylethanesulfonamide is CNS(=O)(=O)CCNc1cccc(OC)c1[N+](=O)[O-].
What is the InChIKey of 2-(3-methoxy-2-nitroanilino)-N-methylethanesulfonamide?
The InChIKey is PWTPUIWTRGJKMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H15N3O5S/c1-11-19(16,17)7-6-12-8-4-3-5-9(18-2)10(8)13(14)15/h3-5,11-12H,6-7H2,1-2H3.
What are the key properties of 2-(3-methoxy-2-nitroanilino)-N-methylethanesulfonamide?
2-(3-methoxy-2-nitroanilino)-N-methylethanesulfonamide has a molecular weight of 289.31 g/mol, XLogP of 0.56, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-methoxy-2-nitroanilino)-N-methylethanesulfonamide is sourced from PubChem (CID 106337686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).