N-[[4-(methylsulfonylmethyl)oxan-4-yl]methyl]-3-nitropyridin-2-amine

C13H19N3O5S — CID 133405865

IUPACN-[[4-(methylsulfonylmethyl)oxan-4-yl]methyl]-3-nitropyridin-2-amine
SMILESCS(=O)(=O)CC1(CNc2ncccc2[N+](=O)[O-])CCOCC1
InChIInChI=1S/C13H19N3O5S/c1-22(19,20)10-13(4-7-21-8-5-13)9-15-12-11(16(17)18)3-2-6-14-12/h2-3,6H,4-5,7-10H2,1H3,(H,14,15)
InChIKeyAKQGKKKPAZBMMV-UHFFFAOYSA-N
MW329.38 g/mol
LogP1.24
Rot. Bonds6

About N-[[4-(methylsulfonylmethyl)oxan-4-yl]methyl]-3-nitropyridin-2-amine

N-[[4-(methylsulfonylmethyl)oxan-4-yl]methyl]-3-nitropyridin-2-amine (PubChem CID 133405865) has the molecular formula C13H19N3O5S and a molecular weight of 329.38 g/mol. Its IUPAC name is N-[[4-(methylsulfonylmethyl)oxan-4-yl]methyl]-3-nitropyridin-2-amine.

Molecular Properties

Compound NameN-[[4-(methylsulfonylmethyl)oxan-4-yl]methyl]-3-nitropyridin-2-amine
PubChem CID133405865
Molecular FormulaC13H19N3O5S
Molecular Weight329.38 g/mol
Exact Mass329.10
IUPAC NameN-[[4-(methylsulfonylmethyl)oxan-4-yl]methyl]-3-nitropyridin-2-amine
SMILESCS(=O)(=O)CC1(CNc2ncccc2[N+](=O)[O-])CCOCC1
InChIInChI=1S/C13H19N3O5S/c1-22(19,20)10-13(4-7-21-8-5-13)9-15-12-11(16(17)18)3-2-6-14-12/h2-3,6H,4-5,7-10H2,1H3,(H,14,15)
InChIKeyAKQGKKKPAZBMMV-UHFFFAOYSA-N
XLogP1.24
TPSA111.43 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.38
LogP ≤ 51.24
H-Bond Donors ≤ 51
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-[[4-(methylsulfonylmethyl)oxan-4-yl]methyl]-2-nitro-4-(trifluoromethyl)aniline
CID 133405796
3-nitro-N-(oxan-4-ylmethyl)pyridin-2-amine
CID 62350491
2-methyl-N-[[4-(methylsulfonylmethyl)oxan-4-yl]methyl]-4-nitroaniline
CID 133405868
N-(2,2-dimethylpropyl)-3-nitropyridin-2-amine
CID 61168630
2-[[4-(methylsulfonylmethyl)oxan-4-yl]methylamino]-5-nitrobenzonitrile
CID 133405752
N-[(4-methylsulfonylphenyl)methyl]-3-nitropyridin-2-amine
CID 60502817
1-morpholin-4-yl-3-[(3-nitro-2-pyridinyl)amino]propan-1-one
CID 115577529
N-[[4-(methylsulfonylmethyl)oxan-4-yl]methyl]-1,3-benzothiazol-2-amine
CID 133405909
2,5,6-trimethyl-N-[[4-(methylsulfonylmethyl)oxan-4-yl]methyl]pyrimidin-4-amine
CID 133405927
N-[(4-methyloxan-4-yl)methyl]-2-nitropyridin-3-amine
CID 113253043
3-[(3-nitro-2-pyridinyl)amino]oxolane-3-carboxylic acid
CID 64889835
N-[3-[[(3-nitro-2-pyridinyl)amino]methyl]phenyl]methanesulfonamide
CID 32884362

Frequently Asked Questions

What is the IUPAC name of N-[[4-(methylsulfonylmethyl)oxan-4-yl]methyl]-3-nitropyridin-2-amine?
The IUPAC name of N-[[4-(methylsulfonylmethyl)oxan-4-yl]methyl]-3-nitropyridin-2-amine (CID 133405865) is N-[[4-(methylsulfonylmethyl)oxan-4-yl]methyl]-3-nitropyridin-2-amine.
What is the SMILES notation for N-[[4-(methylsulfonylmethyl)oxan-4-yl]methyl]-3-nitropyridin-2-amine?
The canonical SMILES for N-[[4-(methylsulfonylmethyl)oxan-4-yl]methyl]-3-nitropyridin-2-amine is CS(=O)(=O)CC1(CNc2ncccc2[N+](=O)[O-])CCOCC1.
What is the InChIKey of N-[[4-(methylsulfonylmethyl)oxan-4-yl]methyl]-3-nitropyridin-2-amine?
The InChIKey is AKQGKKKPAZBMMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N3O5S/c1-22(19,20)10-13(4-7-21-8-5-13)9-15-12-11(16(17)18)3-2-6-14-12/h2-3,6H,4-5,7-10H2,1H3,(H,14,15).
What are the key properties of N-[[4-(methylsulfonylmethyl)oxan-4-yl]methyl]-3-nitropyridin-2-amine?
N-[[4-(methylsulfonylmethyl)oxan-4-yl]methyl]-3-nitropyridin-2-amine has a molecular weight of 329.38 g/mol, XLogP of 1.24, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-(methylsulfonylmethyl)oxan-4-yl]methyl]-3-nitropyridin-2-amine is sourced from PubChem (CID 133405865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).