N-methyl-2-[(3-nitro-4-pyridinyl)amino]ethanesulfonamide

C8H12N4O4S — CID 114175321

IUPACN-methyl-2-[(3-nitro-4-pyridinyl)amino]ethanesulfonamide
SMILESCNS(=O)(=O)CCNc1ccncc1[N+](=O)[O-]
InChIInChI=1S/C8H12N4O4S/c1-9-17(15,16)5-4-11-7-2-3-10-6-8(7)12(13)14/h2-3,6,9H,4-5H2,1H3,(H,10,11)
InChIKeyOITZMLSOJOPUKK-UHFFFAOYSA-N
MW260.27 g/mol
LogP-0.05
Rot. Bonds6

About N-methyl-2-[(3-nitro-4-pyridinyl)amino]ethanesulfonamide

N-methyl-2-[(3-nitro-4-pyridinyl)amino]ethanesulfonamide (PubChem CID 114175321) has the molecular formula C8H12N4O4S and a molecular weight of 260.27 g/mol. Its IUPAC name is N-methyl-2-[(3-nitro-4-pyridinyl)amino]ethanesulfonamide.

Molecular Properties

Compound NameN-methyl-2-[(3-nitro-4-pyridinyl)amino]ethanesulfonamide
PubChem CID114175321
Molecular FormulaC8H12N4O4S
Molecular Weight260.27 g/mol
Exact Mass260.06
IUPAC NameN-methyl-2-[(3-nitro-4-pyridinyl)amino]ethanesulfonamide
SMILESCNS(=O)(=O)CCNc1ccncc1[N+](=O)[O-]
InChIInChI=1S/C8H12N4O4S/c1-9-17(15,16)5-4-11-7-2-3-10-6-8(7)12(13)14/h2-3,6,9H,4-5H2,1H3,(H,10,11)
InChIKeyOITZMLSOJOPUKK-UHFFFAOYSA-N
XLogP-0.05
TPSA114.23 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.27
LogP ≤ 5-0.05
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

N-methyl-2-[(5-nitroisoquinolin-8-yl)amino]ethanesulfonamide
CID 106337901
2-(4-chloro-2-nitroanilino)-N-methylethanesulfonamide
CID 103081288
N-(5-methylhexyl)-3-nitropyridin-4-amine
CID 79003361
2-(4-iodo-2-nitroanilino)-N-methylethanesulfonamide
CID 114175339
N-(3-nitro-4-pyridinyl)-N',N'-di(propan-2-yl)ethane-1,2-diamine
CID 28889726
4-[(3-nitro-4-pyridinyl)amino]butan-1-ol
CID 19864513
N-ethyl-N-[3-[(3-nitro-4-pyridinyl)amino]propyl]methanesulfonamide
CID 51892002
2-(4,5-dichloro-2-nitroanilino)-N-methylethanesulfonamide
CID 106337736
6-[(3-nitro-4-pyridinyl)amino]hexan-1-ol
CID 103918222
N-[3-(4-methylpiperazin-1-yl)propyl]-3-nitropyridin-4-amine
CID 134098351
N-cyclopropyl-N'-(3-nitro-4-pyridinyl)ethane-1,2-diamine
CID 62663408
1,1-difluoro-3-[(3-nitro-4-pyridinyl)amino]propan-2-ol
CID 103731329

Frequently Asked Questions

What is the IUPAC name of N-methyl-2-[(3-nitro-4-pyridinyl)amino]ethanesulfonamide?
The IUPAC name of N-methyl-2-[(3-nitro-4-pyridinyl)amino]ethanesulfonamide (CID 114175321) is N-methyl-2-[(3-nitro-4-pyridinyl)amino]ethanesulfonamide.
What is the SMILES notation for N-methyl-2-[(3-nitro-4-pyridinyl)amino]ethanesulfonamide?
The canonical SMILES for N-methyl-2-[(3-nitro-4-pyridinyl)amino]ethanesulfonamide is CNS(=O)(=O)CCNc1ccncc1[N+](=O)[O-].
What is the InChIKey of N-methyl-2-[(3-nitro-4-pyridinyl)amino]ethanesulfonamide?
The InChIKey is OITZMLSOJOPUKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12N4O4S/c1-9-17(15,16)5-4-11-7-2-3-10-6-8(7)12(13)14/h2-3,6,9H,4-5H2,1H3,(H,10,11).
What are the key properties of N-methyl-2-[(3-nitro-4-pyridinyl)amino]ethanesulfonamide?
N-methyl-2-[(3-nitro-4-pyridinyl)amino]ethanesulfonamide has a molecular weight of 260.27 g/mol, XLogP of -0.05, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-2-[(3-nitro-4-pyridinyl)amino]ethanesulfonamide is sourced from PubChem (CID 114175321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).