N-ethyl-2-(3-methyl-5-nitroanilino)ethanesulfonamide

C11H17N3O4S — CID 106338547

IUPACN-ethyl-2-(3-methyl-5-nitroanilino)ethanesulfonamide
SMILESCCNS(=O)(=O)CCNc1cc(C)cc([N+](=O)[O-])c1
InChIInChI=1S/C11H17N3O4S/c1-3-13-19(17,18)5-4-12-10-6-9(2)7-11(8-10)14(15)16/h6-8,12-13H,3-5H2,1-2H3
InChIKeyDOLQMSAZOUVYLN-UHFFFAOYSA-N
MW287.34 g/mol
LogP1.25
Rot. Bonds7

About N-ethyl-2-(3-methyl-5-nitroanilino)ethanesulfonamide

N-ethyl-2-(3-methyl-5-nitroanilino)ethanesulfonamide (PubChem CID 106338547) has the molecular formula C11H17N3O4S and a molecular weight of 287.34 g/mol. Its IUPAC name is N-ethyl-2-(3-methyl-5-nitroanilino)ethanesulfonamide.

Molecular Properties

Compound NameN-ethyl-2-(3-methyl-5-nitroanilino)ethanesulfonamide
PubChem CID106338547
Molecular FormulaC11H17N3O4S
Molecular Weight287.34 g/mol
Exact Mass287.09
IUPAC NameN-ethyl-2-(3-methyl-5-nitroanilino)ethanesulfonamide
SMILESCCNS(=O)(=O)CCNc1cc(C)cc([N+](=O)[O-])c1
InChIInChI=1S/C11H17N3O4S/c1-3-13-19(17,18)5-4-12-10-6-9(2)7-11(8-10)14(15)16/h6-8,12-13H,3-5H2,1-2H3
InChIKeyDOLQMSAZOUVYLN-UHFFFAOYSA-N
XLogP1.25
TPSA101.34 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.34
LogP ≤ 51.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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-ethyl-2-[[6-(ethylamino)-4-nitro-2-pyridinyl]amino]ethanesulfonamide
CID 106343389
N-(2-ethoxyethyl)-3-methyl-5-nitroaniline
CID 112648993
2-(3-fluoro-5-nitroanilino)-N-methylethanesulfonamide
CID 114175329
N-ethyl-2-[(5-nitropyrimidin-2-yl)amino]ethanesulfonamide
CID 104626060
1-N-(3-methyl-5-nitrophenyl)butane-1,3-diamine
CID 112649454
3-methyl-5-nitro-N-(3-propoxypropyl)aniline
CID 112649379
4-(3-methyl-5-nitroanilino)butanoic acid
CID 112648567
N-hex-5-ynyl-3-methyl-5-nitroaniline
CID 106214476
2-(3-cyano-4-nitroanilino)-N-ethylethanesulfonamide
CID 106337964
3-methyl-5-nitro-N-prop-2-enylaniline
CID 112649174
2-methyl-1-(3-methyl-5-nitroanilino)propan-2-ol
CID 112649289
N-[(4-ethylphenyl)methyl]-3-methyl-5-nitroaniline
CID 106900069

Frequently Asked Questions

What is the IUPAC name of N-ethyl-2-(3-methyl-5-nitroanilino)ethanesulfonamide?
The IUPAC name of N-ethyl-2-(3-methyl-5-nitroanilino)ethanesulfonamide (CID 106338547) is N-ethyl-2-(3-methyl-5-nitroanilino)ethanesulfonamide.
What is the SMILES notation for N-ethyl-2-(3-methyl-5-nitroanilino)ethanesulfonamide?
The canonical SMILES for N-ethyl-2-(3-methyl-5-nitroanilino)ethanesulfonamide is CCNS(=O)(=O)CCNc1cc(C)cc([N+](=O)[O-])c1.
What is the InChIKey of N-ethyl-2-(3-methyl-5-nitroanilino)ethanesulfonamide?
The InChIKey is DOLQMSAZOUVYLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17N3O4S/c1-3-13-19(17,18)5-4-12-10-6-9(2)7-11(8-10)14(15)16/h6-8,12-13H,3-5H2,1-2H3.
What are the key properties of N-ethyl-2-(3-methyl-5-nitroanilino)ethanesulfonamide?
N-ethyl-2-(3-methyl-5-nitroanilino)ethanesulfonamide has a molecular weight of 287.34 g/mol, XLogP of 1.25, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-2-(3-methyl-5-nitroanilino)ethanesulfonamide is sourced from PubChem (CID 106338547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).