4-methylsulfonyl-2-nitro-N-(oxan-4-ylmethyl)aniline

C13H18N2O5S — CID 62351026

IUPAC4-methylsulfonyl-2-nitro-N-(oxan-4-ylmethyl)aniline
SMILESCS(=O)(=O)c1ccc(NCC2CCOCC2)c([N+](=O)[O-])c1
InChIInChI=1S/C13H18N2O5S/c1-21(18,19)11-2-3-12(13(8-11)15(16)17)14-9-10-4-6-20-7-5-10/h2-3,8,10,14H,4-7,9H2,1H3
InChIKeySPONYVFUFIADLK-UHFFFAOYSA-N
MW314.36 g/mol
LogP1.84
Rot. Bonds5

About 4-methylsulfonyl-2-nitro-N-(oxan-4-ylmethyl)aniline

4-methylsulfonyl-2-nitro-N-(oxan-4-ylmethyl)aniline (PubChem CID 62351026) has the molecular formula C13H18N2O5S and a molecular weight of 314.36 g/mol. Its IUPAC name is 4-methylsulfonyl-2-nitro-N-(oxan-4-ylmethyl)aniline.

Molecular Properties

Compound Name4-methylsulfonyl-2-nitro-N-(oxan-4-ylmethyl)aniline
PubChem CID62351026
Molecular FormulaC13H18N2O5S
Molecular Weight314.36 g/mol
Exact Mass314.09
IUPAC Name4-methylsulfonyl-2-nitro-N-(oxan-4-ylmethyl)aniline
SMILESCS(=O)(=O)c1ccc(NCC2CCOCC2)c([N+](=O)[O-])c1
InChIInChI=1S/C13H18N2O5S/c1-21(18,19)11-2-3-12(13(8-11)15(16)17)14-9-10-4-6-20-7-5-10/h2-3,8,10,14H,4-7,9H2,1H3
InChIKeySPONYVFUFIADLK-UHFFFAOYSA-N
XLogP1.84
TPSA98.54 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.36
LogP ≤ 51.84
H-Bond Donors ≤ 51
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-[3-nitro-4-(oxan-4-ylmethylamino)phenyl]sulfonylacetamide
CID 126480776
3-[(4-methylsulfonyl-2-nitroanilino)methyl]cyclopentan-1-ol
CID 103269651
4-bromo-2-nitro-N-(oxan-4-ylmethyl)aniline
CID 62386169
N-[[(2S)-4-methylmorpholin-2-yl]methyl]-4-methylsulfonyl-2-nitroaniline
CID 95047975
ethane;S-[3-nitro-4-(oxan-4-ylmethylamino)phenyl]thiohydroxylamine
CID 153397624
4-(benzenesulfonyl)-N-(cyclopropylmethyl)-2-nitroaniline
CID 68870552
4-(hydroxymethyl)-N-[3-nitro-4-(oxan-4-ylmethylamino)phenyl]sulfonylbenzamide
CID 135255305
[3-nitro-4-(oxan-4-ylmethylamino)phenyl]carbamic acid
CID 68840729
3-nitro-4-(2-oxaspiro[3.5]nonan-7-ylmethylamino)benzenesulfonamide
CID 67170490
3-nitro-4-(7-oxaspiro[3.5]nonan-2-ylmethylamino)benzenesulfonamide
CID 147332606
3-nitro-4-(thian-4-ylmethylamino)benzenesulfonamide
CID 67227080
[3-nitro-4-(oxolan-3-ylmethylamino)phenyl]sulfamic acid
CID 166521477

Frequently Asked Questions

What is the IUPAC name of 4-methylsulfonyl-2-nitro-N-(oxan-4-ylmethyl)aniline?
The IUPAC name of 4-methylsulfonyl-2-nitro-N-(oxan-4-ylmethyl)aniline (CID 62351026) is 4-methylsulfonyl-2-nitro-N-(oxan-4-ylmethyl)aniline.
What is the SMILES notation for 4-methylsulfonyl-2-nitro-N-(oxan-4-ylmethyl)aniline?
The canonical SMILES for 4-methylsulfonyl-2-nitro-N-(oxan-4-ylmethyl)aniline is CS(=O)(=O)c1ccc(NCC2CCOCC2)c([N+](=O)[O-])c1.
What is the InChIKey of 4-methylsulfonyl-2-nitro-N-(oxan-4-ylmethyl)aniline?
The InChIKey is SPONYVFUFIADLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O5S/c1-21(18,19)11-2-3-12(13(8-11)15(16)17)14-9-10-4-6-20-7-5-10/h2-3,8,10,14H,4-7,9H2,1H3.
What are the key properties of 4-methylsulfonyl-2-nitro-N-(oxan-4-ylmethyl)aniline?
4-methylsulfonyl-2-nitro-N-(oxan-4-ylmethyl)aniline has a molecular weight of 314.36 g/mol, XLogP of 1.84, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methylsulfonyl-2-nitro-N-(oxan-4-ylmethyl)aniline is sourced from PubChem (CID 62351026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).