N-ethyl-2-[(5-nitropyrimidin-2-yl)amino]ethanesulfonamide

C8H13N5O4S — CID 104626060

IUPACN-ethyl-2-[(5-nitropyrimidin-2-yl)amino]ethanesulfonamide
SMILESCCNS(=O)(=O)CCNc1ncc([N+](=O)[O-])cn1
InChIInChI=1S/C8H13N5O4S/c1-2-12-18(16,17)4-3-9-8-10-5-7(6-11-8)13(14)15/h5-6,12H,2-4H2,1H3,(H,9,10,11)
InChIKeyOZEWJAQQHTWWOW-UHFFFAOYSA-N
MW275.29 g/mol
LogP-0.26
Rot. Bonds7

About N-ethyl-2-[(5-nitropyrimidin-2-yl)amino]ethanesulfonamide

N-ethyl-2-[(5-nitropyrimidin-2-yl)amino]ethanesulfonamide (PubChem CID 104626060) has the molecular formula C8H13N5O4S and a molecular weight of 275.29 g/mol. Its IUPAC name is N-ethyl-2-[(5-nitropyrimidin-2-yl)amino]ethanesulfonamide.

Molecular Properties

Compound NameN-ethyl-2-[(5-nitropyrimidin-2-yl)amino]ethanesulfonamide
PubChem CID104626060
Molecular FormulaC8H13N5O4S
Molecular Weight275.29 g/mol
Exact Mass275.07
IUPAC NameN-ethyl-2-[(5-nitropyrimidin-2-yl)amino]ethanesulfonamide
SMILESCCNS(=O)(=O)CCNc1ncc([N+](=O)[O-])cn1
InChIInChI=1S/C8H13N5O4S/c1-2-12-18(16,17)4-3-9-8-10-5-7(6-11-8)13(14)15/h5-6,12H,2-4H2,1H3,(H,9,10,11)
InChIKeyOZEWJAQQHTWWOW-UHFFFAOYSA-N
XLogP-0.26
TPSA127.12 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.29
LogP ≤ 5-0.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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-[(5-methylpyrimidin-2-yl)amino]ethanesulfonamide
CID 103858115
N-ethyl-2-[[6-(ethylamino)-4-nitro-2-pyridinyl]amino]ethanesulfonamide
CID 106343389
N-ethyl-2-(3-methyl-5-nitroanilino)ethanesulfonamide
CID 106338547
N-(2-butoxyethyl)-5-nitropyrimidin-2-amine
CID 61169725
5-nitro-N-(3,3,3-trifluoropropyl)pyrimidin-2-amine
CID 63227033
N-ethyl-2-[3-(ethylamino)-2-nitroanilino]ethanesulfonamide
CID 106343361
N-methyl-2-[(5-nitro-2-pyridinyl)amino]ethanesulfonamide
CID 102675378
2-[(4-cyano-3-nitro-2-pyridinyl)amino]-N-ethylethanesulfonamide
CID 103764633
2-[(6-amino-3-nitro-2-pyridinyl)amino]-N-ethylethanesulfonamide
CID 106343419
N-but-2-ynyl-5-nitropyrimidin-2-amine
CID 104626226
2-[[2-(ethylamino)-5-nitropyrimidin-4-yl]amino]-N-methylethanesulfonamide
CID 106343280
N-ethyl-2-[[6-methyl-2-(methylamino)-5-nitropyrimidin-4-yl]amino]ethanesulfonamide
CID 106343428

Frequently Asked Questions

What is the IUPAC name of N-ethyl-2-[(5-nitropyrimidin-2-yl)amino]ethanesulfonamide?
The IUPAC name of N-ethyl-2-[(5-nitropyrimidin-2-yl)amino]ethanesulfonamide (CID 104626060) is N-ethyl-2-[(5-nitropyrimidin-2-yl)amino]ethanesulfonamide.
What is the SMILES notation for N-ethyl-2-[(5-nitropyrimidin-2-yl)amino]ethanesulfonamide?
The canonical SMILES for N-ethyl-2-[(5-nitropyrimidin-2-yl)amino]ethanesulfonamide is CCNS(=O)(=O)CCNc1ncc([N+](=O)[O-])cn1.
What is the InChIKey of N-ethyl-2-[(5-nitropyrimidin-2-yl)amino]ethanesulfonamide?
The InChIKey is OZEWJAQQHTWWOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13N5O4S/c1-2-12-18(16,17)4-3-9-8-10-5-7(6-11-8)13(14)15/h5-6,12H,2-4H2,1H3,(H,9,10,11).
What are the key properties of N-ethyl-2-[(5-nitropyrimidin-2-yl)amino]ethanesulfonamide?
N-ethyl-2-[(5-nitropyrimidin-2-yl)amino]ethanesulfonamide has a molecular weight of 275.29 g/mol, XLogP of -0.26, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-2-[(5-nitropyrimidin-2-yl)amino]ethanesulfonamide is sourced from PubChem (CID 104626060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).