N-[3-[(4-cyano-3-nitro-2-pyridinyl)amino]propyl]methanesulfonamide

C10H13N5O4S — CID 103764562

IUPACN-[3-[(4-cyano-3-nitro-2-pyridinyl)amino]propyl]methanesulfonamide
SMILESCS(=O)(=O)NCCCNc1nccc(C#N)c1[N+](=O)[O-]
InChIInChI=1S/C10H13N5O4S/c1-20(18,19)14-5-2-4-12-10-9(15(16)17)8(7-11)3-6-13-10/h3,6,14H,2,4-5H2,1H3,(H,12,13)
InChIKeyXXCSUNQBKZEIIJ-UHFFFAOYSA-N
MW299.31 g/mol
LogP0.21
Rot. Bonds7

About N-[3-[(4-cyano-3-nitro-2-pyridinyl)amino]propyl]methanesulfonamide

N-[3-[(4-cyano-3-nitro-2-pyridinyl)amino]propyl]methanesulfonamide (PubChem CID 103764562) has the molecular formula C10H13N5O4S and a molecular weight of 299.31 g/mol. Its IUPAC name is N-[3-[(4-cyano-3-nitro-2-pyridinyl)amino]propyl]methanesulfonamide.

Molecular Properties

Compound NameN-[3-[(4-cyano-3-nitro-2-pyridinyl)amino]propyl]methanesulfonamide
PubChem CID103764562
Molecular FormulaC10H13N5O4S
Molecular Weight299.31 g/mol
Exact Mass299.07
IUPAC NameN-[3-[(4-cyano-3-nitro-2-pyridinyl)amino]propyl]methanesulfonamide
SMILESCS(=O)(=O)NCCCNc1nccc(C#N)c1[N+](=O)[O-]
InChIInChI=1S/C10H13N5O4S/c1-20(18,19)14-5-2-4-12-10-9(15(16)17)8(7-11)3-6-13-10/h3,6,14H,2,4-5H2,1H3,(H,12,13)
InChIKeyXXCSUNQBKZEIIJ-UHFFFAOYSA-N
XLogP0.21
TPSA138.02 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.31
LogP ≤ 50.21
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

3-nitro-2-(pent-4-ynylamino)pyridine-4-carbonitrile
CID 113257427
2-[(4-cyano-3-nitro-2-pyridinyl)amino]-N-ethylethanesulfonamide
CID 103764633
5-[(4-cyano-3-nitro-2-pyridinyl)amino]pentanamide
CID 106238915
N-[3-[(6-amino-5-nitropyrimidin-4-yl)amino]propyl]methanesulfonamide
CID 106332353
N-[2-[(3-chloro-4-cyano-2-pyridinyl)amino]ethyl]methanesulfonamide
CID 107056968
2-[2-(2-methylphenyl)ethylamino]-3-nitropyridine-4-carbonitrile
CID 80711333
2-[(3-methyl-2-propan-2-ylbutyl)amino]-3-nitropyridine-4-carbonitrile
CID 102914019
2-[2-(3-methylbutoxy)ethylamino]-3-nitropyridine-4-carbonitrile
CID 80711519
3-[(4-cyano-3-nitro-2-pyridinyl)amino]-N-propan-2-ylpropanamide
CID 115697003
2-[(2-methoxy-2-methylpropyl)amino]-3-nitropyridine-4-carbonitrile
CID 113257425
2-(cyclopropylmethylamino)-3-nitropyridine-4-carbonitrile
CID 80718010
3-nitro-2-[2-[(S)-phenylsulfinyl]ethylamino]pyridine-4-carbonitrile
CID 97226162

Frequently Asked Questions

What is the IUPAC name of N-[3-[(4-cyano-3-nitro-2-pyridinyl)amino]propyl]methanesulfonamide?
The IUPAC name of N-[3-[(4-cyano-3-nitro-2-pyridinyl)amino]propyl]methanesulfonamide (CID 103764562) is N-[3-[(4-cyano-3-nitro-2-pyridinyl)amino]propyl]methanesulfonamide.
What is the SMILES notation for N-[3-[(4-cyano-3-nitro-2-pyridinyl)amino]propyl]methanesulfonamide?
The canonical SMILES for N-[3-[(4-cyano-3-nitro-2-pyridinyl)amino]propyl]methanesulfonamide is CS(=O)(=O)NCCCNc1nccc(C#N)c1[N+](=O)[O-].
What is the InChIKey of N-[3-[(4-cyano-3-nitro-2-pyridinyl)amino]propyl]methanesulfonamide?
The InChIKey is XXCSUNQBKZEIIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13N5O4S/c1-20(18,19)14-5-2-4-12-10-9(15(16)17)8(7-11)3-6-13-10/h3,6,14H,2,4-5H2,1H3,(H,12,13).
What are the key properties of N-[3-[(4-cyano-3-nitro-2-pyridinyl)amino]propyl]methanesulfonamide?
N-[3-[(4-cyano-3-nitro-2-pyridinyl)amino]propyl]methanesulfonamide has a molecular weight of 299.31 g/mol, XLogP of 0.21, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[(4-cyano-3-nitro-2-pyridinyl)amino]propyl]methanesulfonamide is sourced from PubChem (CID 103764562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).