2-amino-4-nitro-N-(oxan-4-ylmethyl)benzenesulfonamide

C12H17N3O5S — CID 63706934

IUPAC2-amino-4-nitro-N-(oxan-4-ylmethyl)benzenesulfonamide
SMILESNc1cc([N+](=O)[O-])ccc1S(=O)(=O)NCC1CCOCC1
InChIInChI=1S/C12H17N3O5S/c13-11-7-10(15(16)17)1-2-12(11)21(18,19)14-8-9-3-5-20-6-4-9/h1-2,7,9,14H,3-6,8,13H2
InChIKeyDGFJIEYIGLNHJG-UHFFFAOYSA-N
MW315.35 g/mol
LogP0.88
Rot. Bonds5

About 2-amino-4-nitro-N-(oxan-4-ylmethyl)benzenesulfonamide

2-amino-4-nitro-N-(oxan-4-ylmethyl)benzenesulfonamide (PubChem CID 63706934) has the molecular formula C12H17N3O5S and a molecular weight of 315.35 g/mol. Its IUPAC name is 2-amino-4-nitro-N-(oxan-4-ylmethyl)benzenesulfonamide.

Molecular Properties

Compound Name2-amino-4-nitro-N-(oxan-4-ylmethyl)benzenesulfonamide
PubChem CID63706934
Molecular FormulaC12H17N3O5S
Molecular Weight315.35 g/mol
Exact Mass315.09
IUPAC Name2-amino-4-nitro-N-(oxan-4-ylmethyl)benzenesulfonamide
SMILESNc1cc([N+](=O)[O-])ccc1S(=O)(=O)NCC1CCOCC1
InChIInChI=1S/C12H17N3O5S/c13-11-7-10(15(16)17)1-2-12(11)21(18,19)14-8-9-3-5-20-6-4-9/h1-2,7,9,14H,3-6,8,13H2
InChIKeyDGFJIEYIGLNHJG-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

2-amino-N-(cyclopentylmethyl)-4-nitrobenzenesulfonamide
CID 62143603
2-chloro-5-nitro-N-(oxan-4-ylmethyl)benzenesulfonamide
CID 63711095
2-amino-N-(cyclopentylmethyl)-5-nitrobenzenesulfonamide
CID 62143602
N-(cyclopropylmethyl)-2-hydrazinyl-5-nitrobenzenesulfonamide
CID 43325324
N-(cyclopropylmethyl)-2-(ethylamino)-4-nitrobenzenesulfonamide
CID 62149900
4-amino-2-chloro-N-(oxan-4-ylmethyl)benzenesulfonamide
CID 63726955
3-amino-4-methyl-N-(oxan-4-ylmethyl)benzenesulfonamide
CID 63725059
2,4-difluoro-N-(oxan-4-ylmethyl)benzenesulfonamide
CID 110875681
4-methoxy-2-methyl-N-(oxan-4-ylmethyl)benzenesulfonamide
CID 110736436
5-bromo-2-nitro-N-(oxolan-3-ylmethyl)benzenesulfonamide
CID 61047560
2-amino-N-[(5-methyl-1,3-oxazol-2-yl)methyl]-4-nitrobenzenesulfonamide
CID 106376760
5-amino-2-nitro-N-(oxan-3-ylmethyl)benzenesulfonamide
CID 62159364

Frequently Asked Questions

What is the IUPAC name of 2-amino-4-nitro-N-(oxan-4-ylmethyl)benzenesulfonamide?
The IUPAC name of 2-amino-4-nitro-N-(oxan-4-ylmethyl)benzenesulfonamide (CID 63706934) is 2-amino-4-nitro-N-(oxan-4-ylmethyl)benzenesulfonamide.
What is the SMILES notation for 2-amino-4-nitro-N-(oxan-4-ylmethyl)benzenesulfonamide?
The canonical SMILES for 2-amino-4-nitro-N-(oxan-4-ylmethyl)benzenesulfonamide is Nc1cc([N+](=O)[O-])ccc1S(=O)(=O)NCC1CCOCC1.
What is the InChIKey of 2-amino-4-nitro-N-(oxan-4-ylmethyl)benzenesulfonamide?
The InChIKey is DGFJIEYIGLNHJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N3O5S/c13-11-7-10(15(16)17)1-2-12(11)21(18,19)14-8-9-3-5-20-6-4-9/h1-2,7,9,14H,3-6,8,13H2.
What are the key properties of 2-amino-4-nitro-N-(oxan-4-ylmethyl)benzenesulfonamide?
2-amino-4-nitro-N-(oxan-4-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 2-amino-4-nitro-N-(oxan-4-ylmethyl)benzenesulfonamide is sourced from PubChem (CID 63706934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).