5-amino-2-nitro-N-[1-(2H-tetrazol-5-yl)ethyl]benzenesulfonamide

C9H11N7O4S — CID 62158794

IUPAC5-amino-2-nitro-N-[1-(2H-tetrazol-5-yl)ethyl]benzenesulfonamide
SMILESCC(NS(=O)(=O)c1cc(N)ccc1[N+](=O)[O-])c1nn[nH]n1
InChIInChI=1S/C9H11N7O4S/c1-5(9-11-14-15-12-9)13-21(19,20)8-4-6(10)2-3-7(8)16(17)18/h2-5,13H,10H2,1H3,(H,11,12,14,15)
InChIKeyQYPAVICLESCJSM-UHFFFAOYSA-N
MW313.30 g/mol
LogP-0.27
Rot. Bonds5

About 5-amino-2-nitro-N-[1-(2H-tetrazol-5-yl)ethyl]benzenesulfonamide

5-amino-2-nitro-N-[1-(2H-tetrazol-5-yl)ethyl]benzenesulfonamide (PubChem CID 62158794) has the molecular formula C9H11N7O4S and a molecular weight of 313.30 g/mol. Its IUPAC name is 5-amino-2-nitro-N-[1-(2H-tetrazol-5-yl)ethyl]benzenesulfonamide.

Molecular Properties

Compound Name5-amino-2-nitro-N-[1-(2H-tetrazol-5-yl)ethyl]benzenesulfonamide
PubChem CID62158794
Molecular FormulaC9H11N7O4S
Molecular Weight313.30 g/mol
Exact Mass313.06
IUPAC Name5-amino-2-nitro-N-[1-(2H-tetrazol-5-yl)ethyl]benzenesulfonamide
SMILESCC(NS(=O)(=O)c1cc(N)ccc1[N+](=O)[O-])c1nn[nH]n1
InChIInChI=1S/C9H11N7O4S/c1-5(9-11-14-15-12-9)13-21(19,20)8-4-6(10)2-3-7(8)16(17)18/h2-5,13H,10H2,1H3,(H,11,12,14,15)
InChIKeyQYPAVICLESCJSM-UHFFFAOYSA-N
XLogP-0.27
TPSA169.79 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.30
LogP ≤ 5-0.27
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

4-amino-N-[1-(2H-tetrazol-5-yl)ethyl]benzenesulfonamide
CID 55207573
4-nitro-1-N-[1-(2H-tetrazol-5-yl)ethyl]benzene-1,3-diamine
CID 106749198
5-(aminomethyl)-2-fluoro-N-[1-(2H-tetrazol-5-yl)ethyl]benzenesulfonamide
CID 106051346
2-amino-5-bromo-4-fluoro-N-[1-(2H-tetrazol-5-yl)ethyl]benzenesulfonamide
CID 106491683
5-amino-N-[4-(dimethylamino)butan-2-yl]-2-nitrobenzenesulfonamide
CID 62152733
4-bromo-3-fluoro-N-[1-(2H-tetrazol-5-yl)ethyl]benzenesulfonamide
CID 107650040
5-bromo-2-nitro-N-[1-(2H-tetrazol-5-yl)ethyl]aniline
CID 65341832
3-fluoro-4-[1-(2H-tetrazol-5-yl)ethylsulfamoyl]benzoic acid
CID 79177706
2-fluoro-4-(methylaminomethyl)-N-[1-(2H-tetrazol-5-yl)ethyl]benzenesulfonamide
CID 106051400
5-amino-N-(4-methylpentyl)-2-nitrobenzenesulfonamide
CID 63004393
4-(aminomethyl)-3-methyl-N-[1-(2H-tetrazol-5-yl)ethyl]benzenesulfonamide
CID 106919313
3-(aminomethyl)-2,5-dichloro-N-[1-(2H-tetrazol-5-yl)ethyl]benzenesulfonamide
CID 106051329

Frequently Asked Questions

What is the IUPAC name of 5-amino-2-nitro-N-[1-(2H-tetrazol-5-yl)ethyl]benzenesulfonamide?
The IUPAC name of 5-amino-2-nitro-N-[1-(2H-tetrazol-5-yl)ethyl]benzenesulfonamide (CID 62158794) is 5-amino-2-nitro-N-[1-(2H-tetrazol-5-yl)ethyl]benzenesulfonamide.
What is the SMILES notation for 5-amino-2-nitro-N-[1-(2H-tetrazol-5-yl)ethyl]benzenesulfonamide?
The canonical SMILES for 5-amino-2-nitro-N-[1-(2H-tetrazol-5-yl)ethyl]benzenesulfonamide is CC(NS(=O)(=O)c1cc(N)ccc1[N+](=O)[O-])c1nn[nH]n1.
What is the InChIKey of 5-amino-2-nitro-N-[1-(2H-tetrazol-5-yl)ethyl]benzenesulfonamide?
The InChIKey is QYPAVICLESCJSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11N7O4S/c1-5(9-11-14-15-12-9)13-21(19,20)8-4-6(10)2-3-7(8)16(17)18/h2-5,13H,10H2,1H3,(H,11,12,14,15).
What are the key properties of 5-amino-2-nitro-N-[1-(2H-tetrazol-5-yl)ethyl]benzenesulfonamide?
5-amino-2-nitro-N-[1-(2H-tetrazol-5-yl)ethyl]benzenesulfonamide has a molecular weight of 313.30 g/mol, XLogP of -0.27, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-2-nitro-N-[1-(2H-tetrazol-5-yl)ethyl]benzenesulfonamide is sourced from PubChem (CID 62158794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).