N-ethyl-N-[3-[(3-nitro-4-pyridinyl)amino]propyl]methanesulfonamide

C11H18N4O4S — CID 51892002

IUPACN-ethyl-N-[3-[(3-nitro-4-pyridinyl)amino]propyl]methanesulfonamide
SMILESCCN(CCCNc1ccncc1[N+](=O)[O-])S(C)(=O)=O
InChIInChI=1S/C11H18N4O4S/c1-3-14(20(2,18)19)8-4-6-13-10-5-7-12-9-11(10)15(16)17/h5,7,9H,3-4,6,8H2,1-2H3,(H,12,13)
InChIKeyNNBPIWNTVZPBDO-UHFFFAOYSA-N
MW302.36 g/mol
LogP1.07
Rot. Bonds8

About N-ethyl-N-[3-[(3-nitro-4-pyridinyl)amino]propyl]methanesulfonamide

N-ethyl-N-[3-[(3-nitro-4-pyridinyl)amino]propyl]methanesulfonamide (PubChem CID 51892002) has the molecular formula C11H18N4O4S and a molecular weight of 302.36 g/mol. Its IUPAC name is N-ethyl-N-[3-[(3-nitro-4-pyridinyl)amino]propyl]methanesulfonamide.

Molecular Properties

Compound NameN-ethyl-N-[3-[(3-nitro-4-pyridinyl)amino]propyl]methanesulfonamide
PubChem CID51892002
Molecular FormulaC11H18N4O4S
Molecular Weight302.36 g/mol
Exact Mass302.10
IUPAC NameN-ethyl-N-[3-[(3-nitro-4-pyridinyl)amino]propyl]methanesulfonamide
SMILESCCN(CCCNc1ccncc1[N+](=O)[O-])S(C)(=O)=O
InChIInChI=1S/C11H18N4O4S/c1-3-14(20(2,18)19)8-4-6-13-10-5-7-12-9-11(10)15(16)17/h5,7,9H,3-4,6,8H2,1-2H3,(H,12,13)
InChIKeyNNBPIWNTVZPBDO-UHFFFAOYSA-N
XLogP1.07
TPSA105.44 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.36
LogP ≤ 51.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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-ethyl-N-[3-(4-fluoro-2-nitroanilino)propyl]methanesulfonamide
CID 47059534
4-[(3-nitro-4-pyridinyl)amino]butan-1-ol
CID 19864513
6-[(3-nitro-4-pyridinyl)amino]hexan-1-ol
CID 103918222
N-(3-nitro-4-pyridinyl)-N',N'-di(propan-2-yl)ethane-1,2-diamine
CID 28889726
N-methyl-2-[(3-nitro-4-pyridinyl)amino]ethanesulfonamide
CID 114175321
N-(5-methylhexyl)-3-nitropyridin-4-amine
CID 79003361
N-(3-imidazol-1-ylpropyl)-3-nitropyridin-4-amine
CID 28994217
N-[3-(4-methylpiperazin-1-yl)propyl]-3-nitropyridin-4-amine
CID 134098351
N-(8-hexoxyoctyl)-3-nitropyridin-4-amine
CID 90319518
N-ethyl-N-[3-[(3-methyl-5-nitro-2-pyridinyl)amino]propyl]methanesulfonamide
CID 62477733
N-[3-(3,5-dimethylpyrazol-1-yl)propyl]-3-nitropyridin-4-amine
CID 47092350
N-(2-butoxyethyl)-3-nitropyridin-4-amine
CID 61175883

Frequently Asked Questions

What is the IUPAC name of N-ethyl-N-[3-[(3-nitro-4-pyridinyl)amino]propyl]methanesulfonamide?
The IUPAC name of N-ethyl-N-[3-[(3-nitro-4-pyridinyl)amino]propyl]methanesulfonamide (CID 51892002) is N-ethyl-N-[3-[(3-nitro-4-pyridinyl)amino]propyl]methanesulfonamide.
What is the SMILES notation for N-ethyl-N-[3-[(3-nitro-4-pyridinyl)amino]propyl]methanesulfonamide?
The canonical SMILES for N-ethyl-N-[3-[(3-nitro-4-pyridinyl)amino]propyl]methanesulfonamide is CCN(CCCNc1ccncc1[N+](=O)[O-])S(C)(=O)=O.
What is the InChIKey of N-ethyl-N-[3-[(3-nitro-4-pyridinyl)amino]propyl]methanesulfonamide?
The InChIKey is NNBPIWNTVZPBDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18N4O4S/c1-3-14(20(2,18)19)8-4-6-13-10-5-7-12-9-11(10)15(16)17/h5,7,9H,3-4,6,8H2,1-2H3,(H,12,13).
What are the key properties of N-ethyl-N-[3-[(3-nitro-4-pyridinyl)amino]propyl]methanesulfonamide?
N-ethyl-N-[3-[(3-nitro-4-pyridinyl)amino]propyl]methanesulfonamide has a molecular weight of 302.36 g/mol, XLogP of 1.07, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-N-[3-[(3-nitro-4-pyridinyl)amino]propyl]methanesulfonamide is sourced from PubChem (CID 51892002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).