N-[2-[(6-methyl-5-nitro-2-pyridinyl)amino]ethyl]thiophene-2-sulfonamide

C12H14N4O4S2 — CID 133397523

IUPACN-[2-[(6-methyl-5-nitro-2-pyridinyl)amino]ethyl]thiophene-2-sulfonamide
SMILESCc1nc(NCCNS(=O)(=O)c2cccs2)ccc1[N+](=O)[O-]
InChIInChI=1S/C12H14N4O4S2/c1-9-10(16(17)18)4-5-11(15-9)13-6-7-14-22(19,20)12-3-2-8-21-12/h2-5,8,14H,6-7H2,1H3,(H,13,15)
InChIKeyVVXHUMASAONKJU-UHFFFAOYSA-N
MW342.40 g/mol
LogP1.75
Rot. Bonds7

About N-[2-[(6-methyl-5-nitro-2-pyridinyl)amino]ethyl]thiophene-2-sulfonamide

N-[2-[(6-methyl-5-nitro-2-pyridinyl)amino]ethyl]thiophene-2-sulfonamide (PubChem CID 133397523) has the molecular formula C12H14N4O4S2 and a molecular weight of 342.40 g/mol. Its IUPAC name is N-[2-[(6-methyl-5-nitro-2-pyridinyl)amino]ethyl]thiophene-2-sulfonamide.

Molecular Properties

Compound NameN-[2-[(6-methyl-5-nitro-2-pyridinyl)amino]ethyl]thiophene-2-sulfonamide
PubChem CID133397523
Molecular FormulaC12H14N4O4S2
Molecular Weight342.40 g/mol
Exact Mass342.05
IUPAC NameN-[2-[(6-methyl-5-nitro-2-pyridinyl)amino]ethyl]thiophene-2-sulfonamide
SMILESCc1nc(NCCNS(=O)(=O)c2cccs2)ccc1[N+](=O)[O-]
InChIInChI=1S/C12H14N4O4S2/c1-9-10(16(17)18)4-5-11(15-9)13-6-7-14-22(19,20)12-3-2-8-21-12/h2-5,8,14H,6-7H2,1H3,(H,13,15)
InChIKeyVVXHUMASAONKJU-UHFFFAOYSA-N
XLogP1.75
TPSA114.23 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.40
LogP ≤ 51.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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-[2-[(6-chloro-2-methylpyrimidin-4-yl)amino]ethyl]thiophene-2-sulfonamide
CID 133397375
N-[2-[(6-ethyl-2-methylpyrimidin-4-yl)amino]ethyl]thiophene-2-sulfonamide
CID 133472879
N-[2-[[2-(ethylamino)-6-methylpyrimidin-4-yl]amino]ethyl]thiophene-2-sulfonamide
CID 122325341
N-[2-(3,5-dimethyl-4-nitropyrazol-1-yl)ethyl]thiophene-2-sulfonamide
CID 4775536
6-methyl-N-(3-methylsulfinylpropyl)-5-nitropyridin-2-amine
CID 75426721
N-[2-(methylamino)ethyl]thiophene-2-sulfonamide
CID 62658549
6-methyl-5-nitro-N-[2-(1,3-thiazol-4-yl)ethyl]pyridin-2-amine
CID 80711079
1,1-dimethyl-3-[2-[(6-methyl-5-nitro-2-pyridinyl)amino]ethyl]urea
CID 83113239
N-cycloheptyl-N'-(6-methyl-5-nitro-2-pyridinyl)ethane-1,2-diamine
CID 115306791
6-methyl-5-nitro-N-(2-pyridin-3-ylethyl)pyridin-2-amine
CID 80718289
N-(3-ethoxypropyl)-6-methyl-5-nitropyridin-2-amine
CID 80719198
6-methyl-5-nitro-N-(2-thiomorpholin-4-ylethyl)pyridin-2-amine
CID 103764691

Frequently Asked Questions

What is the IUPAC name of N-[2-[(6-methyl-5-nitro-2-pyridinyl)amino]ethyl]thiophene-2-sulfonamide?
The IUPAC name of N-[2-[(6-methyl-5-nitro-2-pyridinyl)amino]ethyl]thiophene-2-sulfonamide (CID 133397523) is N-[2-[(6-methyl-5-nitro-2-pyridinyl)amino]ethyl]thiophene-2-sulfonamide.
What is the SMILES notation for N-[2-[(6-methyl-5-nitro-2-pyridinyl)amino]ethyl]thiophene-2-sulfonamide?
The canonical SMILES for N-[2-[(6-methyl-5-nitro-2-pyridinyl)amino]ethyl]thiophene-2-sulfonamide is Cc1nc(NCCNS(=O)(=O)c2cccs2)ccc1[N+](=O)[O-].
What is the InChIKey of N-[2-[(6-methyl-5-nitro-2-pyridinyl)amino]ethyl]thiophene-2-sulfonamide?
The InChIKey is VVXHUMASAONKJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N4O4S2/c1-9-10(16(17)18)4-5-11(15-9)13-6-7-14-22(19,20)12-3-2-8-21-12/h2-5,8,14H,6-7H2,1H3,(H,13,15).
What are the key properties of N-[2-[(6-methyl-5-nitro-2-pyridinyl)amino]ethyl]thiophene-2-sulfonamide?
N-[2-[(6-methyl-5-nitro-2-pyridinyl)amino]ethyl]thiophene-2-sulfonamide has a molecular weight of 342.40 g/mol, XLogP of 1.75, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(6-methyl-5-nitro-2-pyridinyl)amino]ethyl]thiophene-2-sulfonamide is sourced from PubChem (CID 133397523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).