5-amino-2-nitro-N-(oxan-3-ylmethyl)benzenesulfonamide

C12H17N3O5S — CID 62159364

IUPAC5-amino-2-nitro-N-(oxan-3-ylmethyl)benzenesulfonamide
SMILESNc1ccc([N+](=O)[O-])c(S(=O)(=O)NCC2CCCOC2)c1
InChIInChI=1S/C12H17N3O5S/c13-10-3-4-11(15(16)17)12(6-10)21(18,19)14-7-9-2-1-5-20-8-9/h3-4,6,9,14H,1-2,5,7-8,13H2
InChIKeyYLJHPNDODKECSU-UHFFFAOYSA-N
MW315.35 g/mol
LogP0.88
Rot. Bonds5

About 5-amino-2-nitro-N-(oxan-3-ylmethyl)benzenesulfonamide

5-amino-2-nitro-N-(oxan-3-ylmethyl)benzenesulfonamide (PubChem CID 62159364) has the molecular formula C12H17N3O5S and a molecular weight of 315.35 g/mol. Its IUPAC name is 5-amino-2-nitro-N-(oxan-3-ylmethyl)benzenesulfonamide.

Molecular Properties

Compound Name5-amino-2-nitro-N-(oxan-3-ylmethyl)benzenesulfonamide
PubChem CID62159364
Molecular FormulaC12H17N3O5S
Molecular Weight315.35 g/mol
Exact Mass315.09
IUPAC Name5-amino-2-nitro-N-(oxan-3-ylmethyl)benzenesulfonamide
SMILESNc1ccc([N+](=O)[O-])c(S(=O)(=O)NCC2CCCOC2)c1
InChIInChI=1S/C12H17N3O5S/c13-10-3-4-11(15(16)17)12(6-10)21(18,19)14-7-9-2-1-5-20-8-9/h3-4,6,9,14H,1-2,5,7-8,13H2
InChIKeyYLJHPNDODKECSU-UHFFFAOYSA-N
XLogP0.88
TPSA124.56 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.35
LogP ≤ 50.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', '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

5-bromo-2-nitro-N-(oxolan-3-ylmethyl)benzenesulfonamide
CID 61047560
5-amino-2-fluoro-N-(oxolan-3-ylmethyl)benzenesulfonamide
CID 61116313
4-amino-N-(oxolan-3-ylmethyl)benzenesulfonamide
CID 61114420
5-bromo-N-(cyclopentylmethyl)-2-nitrobenzenesulfonamide
CID 61016024
3-amino-4-hydroxy-N-(oxan-3-ylmethyl)benzenesulfonamide
CID 61126988
3-amino-4-bromo-N-(oxan-3-ylmethyl)benzenesulfonamide
CID 115329018
5-methyl-4-(oxan-3-ylmethylsulfamoyl)furan-2-carboxylic acid
CID 62804859
4-nitro-3-(oxan-3-ylmethylamino)benzamide
CID 82995576
2,4-dinitro-N-(oxan-3-ylmethyl)aniline
CID 47292421
3-amino-5-chloro-2-fluoro-N-(oxan-3-ylmethyl)benzenesulfonamide
CID 103050953
N-(oxan-3-ylmethyl)benzenesulfonamide
CID 47320394
4-iodo-2-nitro-N-(oxan-3-ylmethyl)aniline
CID 47292873

Frequently Asked Questions

What is the IUPAC name of 5-amino-2-nitro-N-(oxan-3-ylmethyl)benzenesulfonamide?
The IUPAC name of 5-amino-2-nitro-N-(oxan-3-ylmethyl)benzenesulfonamide (CID 62159364) is 5-amino-2-nitro-N-(oxan-3-ylmethyl)benzenesulfonamide.
What is the SMILES notation for 5-amino-2-nitro-N-(oxan-3-ylmethyl)benzenesulfonamide?
The canonical SMILES for 5-amino-2-nitro-N-(oxan-3-ylmethyl)benzenesulfonamide is Nc1ccc([N+](=O)[O-])c(S(=O)(=O)NCC2CCCOC2)c1.
What is the InChIKey of 5-amino-2-nitro-N-(oxan-3-ylmethyl)benzenesulfonamide?
The InChIKey is YLJHPNDODKECSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N3O5S/c13-10-3-4-11(15(16)17)12(6-10)21(18,19)14-7-9-2-1-5-20-8-9/h3-4,6,9,14H,1-2,5,7-8,13H2.
What are the key properties of 5-amino-2-nitro-N-(oxan-3-ylmethyl)benzenesulfonamide?
5-amino-2-nitro-N-(oxan-3-ylmethyl)benzenesulfonamide has a molecular weight of 315.35 g/mol, XLogP of 0.88, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-2-nitro-N-(oxan-3-ylmethyl)benzenesulfonamide is sourced from PubChem (CID 62159364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).