N-[3-nitro-4-(oxan-4-ylmethylamino)phenyl]sulfonylacetamide

C14H19N3O6S — CID 126480776

IUPACN-[3-nitro-4-(oxan-4-ylmethylamino)phenyl]sulfonylacetamide
SMILESCC(=O)NS(=O)(=O)c1ccc(NCC2CCOCC2)c([N+](=O)[O-])c1
InChIInChI=1S/C14H19N3O6S/c1-10(18)16-24(21,22)12-2-3-13(14(8-12)17(19)20)15-9-11-4-6-23-7-5-11/h2-3,8,11,15H,4-7,9H2,1H3,(H,16,18)
InChIKeyBPPYSWYJOPNUHP-UHFFFAOYSA-N
MW357.39 g/mol
LogP1.26
Rot. Bonds6

About N-[3-nitro-4-(oxan-4-ylmethylamino)phenyl]sulfonylacetamide

N-[3-nitro-4-(oxan-4-ylmethylamino)phenyl]sulfonylacetamide (PubChem CID 126480776) has the molecular formula C14H19N3O6S and a molecular weight of 357.39 g/mol. Its IUPAC name is N-[3-nitro-4-(oxan-4-ylmethylamino)phenyl]sulfonylacetamide.

Molecular Properties

Compound NameN-[3-nitro-4-(oxan-4-ylmethylamino)phenyl]sulfonylacetamide
PubChem CID126480776
Molecular FormulaC14H19N3O6S
Molecular Weight357.39 g/mol
Exact Mass357.10
IUPAC NameN-[3-nitro-4-(oxan-4-ylmethylamino)phenyl]sulfonylacetamide
SMILESCC(=O)NS(=O)(=O)c1ccc(NCC2CCOCC2)c([N+](=O)[O-])c1
InChIInChI=1S/C14H19N3O6S/c1-10(18)16-24(21,22)12-2-3-13(14(8-12)17(19)20)15-9-11-4-6-23-7-5-11/h2-3,8,11,15H,4-7,9H2,1H3,(H,16,18)
InChIKeyBPPYSWYJOPNUHP-UHFFFAOYSA-N
XLogP1.26
TPSA127.64 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.39
LogP ≤ 51.26
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

4-methylsulfonyl-2-nitro-N-(oxan-4-ylmethyl)aniline
CID 62351026
4-(hydroxymethyl)-N-[3-nitro-4-(oxan-4-ylmethylamino)phenyl]sulfonylbenzamide
CID 135255305
N-[3-nitro-4-(oxan-3-ylmethylamino)phenyl]sulfonylbenzamide
CID 161173688
4-bromo-2-nitro-N-(oxan-4-ylmethyl)aniline
CID 62386169
[3-nitro-4-(oxan-4-ylmethylamino)phenyl]carbamic acid
CID 68840729
N-[4-[[1-(dimethylamino)phosphinan-4-yl]methylamino]-3-nitrophenyl]sulfonylbenzamide
CID 175829771
ethane;S-[3-nitro-4-(oxan-4-ylmethylamino)phenyl]thiohydroxylamine
CID 153397624
N-[3-amino-4-(oxan-4-ylmethylamino)phenyl]-N-methylacetamide;N-methyl-N-[3-nitro-4-(oxan-4-ylmethylamino)phenyl]acetamide
CID 157296128
4-methyl-N-[3-nitro-4-(oxan-4-ylmethylamino)phenyl]sulfonyl-2-(1H-pyrrolo[2,3-b]pyridin-5-ylmethyl)benzamide
CID 162475349
4-(benzenesulfonyl)-N-(cyclopropylmethyl)-2-nitroaniline
CID 68870552
[2-[[4-[4-[[3-nitro-4-(oxan-4-ylmethylamino)phenyl]sulfonylcarbamoyl]phenyl]piperazin-1-yl]methyl]phenoxy]boronic acid
CID 142766414
[3-nitro-4-(oxolan-3-ylmethylamino)phenyl]sulfamic acid
CID 166521477

Frequently Asked Questions

What is the IUPAC name of N-[3-nitro-4-(oxan-4-ylmethylamino)phenyl]sulfonylacetamide?
The IUPAC name of N-[3-nitro-4-(oxan-4-ylmethylamino)phenyl]sulfonylacetamide (CID 126480776) is N-[3-nitro-4-(oxan-4-ylmethylamino)phenyl]sulfonylacetamide.
What is the SMILES notation for N-[3-nitro-4-(oxan-4-ylmethylamino)phenyl]sulfonylacetamide?
The canonical SMILES for N-[3-nitro-4-(oxan-4-ylmethylamino)phenyl]sulfonylacetamide is CC(=O)NS(=O)(=O)c1ccc(NCC2CCOCC2)c([N+](=O)[O-])c1.
What is the InChIKey of N-[3-nitro-4-(oxan-4-ylmethylamino)phenyl]sulfonylacetamide?
The InChIKey is BPPYSWYJOPNUHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19N3O6S/c1-10(18)16-24(21,22)12-2-3-13(14(8-12)17(19)20)15-9-11-4-6-23-7-5-11/h2-3,8,11,15H,4-7,9H2,1H3,(H,16,18).
What are the key properties of N-[3-nitro-4-(oxan-4-ylmethylamino)phenyl]sulfonylacetamide?
N-[3-nitro-4-(oxan-4-ylmethylamino)phenyl]sulfonylacetamide has a molecular weight of 357.39 g/mol, XLogP of 1.26, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-nitro-4-(oxan-4-ylmethylamino)phenyl]sulfonylacetamide is sourced from PubChem (CID 126480776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).