3-amino-2-nitro-N-(2H-tetrazol-5-ylmethyl)benzenesulfonamide

C8H9N7O4S — CID 115993512

IUPAC3-amino-2-nitro-N-(2H-tetrazol-5-ylmethyl)benzenesulfonamide
SMILESNc1cccc(S(=O)(=O)NCc2nn[nH]n2)c1[N+](=O)[O-]
InChIInChI=1S/C8H9N7O4S/c9-5-2-1-3-6(8(5)15(16)17)20(18,19)10-4-7-11-13-14-12-7/h1-3,10H,4,9H2,(H,11,12,13,14)
InChIKeyZXSJWXHNJDIKDV-UHFFFAOYSA-N
MW299.27 g/mol
LogP-0.83
Rot. Bonds5

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

3-amino-2-nitro-N-(2H-tetrazol-5-ylmethyl)benzenesulfonamide (PubChem CID 115993512) has the molecular formula C8H9N7O4S and a molecular weight of 299.27 g/mol. Its IUPAC name is 3-amino-2-nitro-N-(2H-tetrazol-5-ylmethyl)benzenesulfonamide.

Molecular Properties

Compound Name3-amino-2-nitro-N-(2H-tetrazol-5-ylmethyl)benzenesulfonamide
PubChem CID115993512
Molecular FormulaC8H9N7O4S
Molecular Weight299.27 g/mol
Exact Mass299.04
IUPAC Name3-amino-2-nitro-N-(2H-tetrazol-5-ylmethyl)benzenesulfonamide
SMILESNc1cccc(S(=O)(=O)NCc2nn[nH]n2)c1[N+](=O)[O-]
InChIInChI=1S/C8H9N7O4S/c9-5-2-1-3-6(8(5)15(16)17)20(18,19)10-4-7-11-13-14-12-7/h1-3,10H,4,9H2,(H,11,12,13,14)
InChIKeyZXSJWXHNJDIKDV-UHFFFAOYSA-N
XLogP-0.83
TPSA169.79 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.27
LogP ≤ 5-0.83
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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

3-amino-N-(1H-imidazol-2-ylmethyl)-2-nitrobenzenesulfonamide
CID 115993693
3-amino-N-(2,2-dimethylpropyl)-2-nitrobenzenesulfonamide
CID 112675326
3-amino-N-[(3-methylthiophen-2-yl)methyl]-2-nitrobenzenesulfonamide
CID 115993741
3-amino-N-[(2-methyl-1,3-thiazol-4-yl)methyl]-2-nitrobenzenesulfonamide
CID 115993516
5-amino-N-(2H-tetrazol-5-ylmethyl)quinoline-8-sulfonamide
CID 104850425
3-amino-N-(cyclopentylmethyl)-2-nitrobenzenesulfonamide
CID 115993381
3-amino-2-nitro-N-[2-(1,2,4-oxadiazol-3-yl)ethyl]benzenesulfonamide
CID 106408060
potassium 3-amino-2-nitrobenzenesulfonate
CID 101305376
sodium 3-amino-2-nitrobenzenesulfonate
CID 101305367
3-amino-N-(4-methylpentyl)-2-nitrobenzenesulfonamide
CID 115993613
3-amino-N-(3-methoxypropyl)-2-nitrobenzenesulfonamide
CID 112675302
3-amino-N-(2-ethoxyethyl)-2-nitrobenzenesulfonamide
CID 112675241

Frequently Asked Questions

What is the IUPAC name of 3-amino-2-nitro-N-(2H-tetrazol-5-ylmethyl)benzenesulfonamide?
The IUPAC name of 3-amino-2-nitro-N-(2H-tetrazol-5-ylmethyl)benzenesulfonamide (CID 115993512) is 3-amino-2-nitro-N-(2H-tetrazol-5-ylmethyl)benzenesulfonamide.
What is the SMILES notation for 3-amino-2-nitro-N-(2H-tetrazol-5-ylmethyl)benzenesulfonamide?
The canonical SMILES for 3-amino-2-nitro-N-(2H-tetrazol-5-ylmethyl)benzenesulfonamide is Nc1cccc(S(=O)(=O)NCc2nn[nH]n2)c1[N+](=O)[O-].
What is the InChIKey of 3-amino-2-nitro-N-(2H-tetrazol-5-ylmethyl)benzenesulfonamide?
The InChIKey is ZXSJWXHNJDIKDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9N7O4S/c9-5-2-1-3-6(8(5)15(16)17)20(18,19)10-4-7-11-13-14-12-7/h1-3,10H,4,9H2,(H,11,12,13,14).
What are the key properties of 3-amino-2-nitro-N-(2H-tetrazol-5-ylmethyl)benzenesulfonamide?
3-amino-2-nitro-N-(2H-tetrazol-5-ylmethyl)benzenesulfonamide has a molecular weight of 299.27 g/mol, XLogP of -0.83, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-2-nitro-N-(2H-tetrazol-5-ylmethyl)benzenesulfonamide is sourced from PubChem (CID 115993512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).