2,3-dimethyl-5-nitro-N-[4-(tetrazol-1-yl)phenyl]benzenesulfonamide

C15H14N6O4S — CID 24510066

IUPAC2,3-dimethyl-5-nitro-N-[4-(tetrazol-1-yl)phenyl]benzenesulfonamide
SMILESCc1cc([N+](=O)[O-])cc(S(=O)(=O)Nc2ccc(-n3cnnn3)cc2)c1C
InChIInChI=1S/C15H14N6O4S/c1-10-7-14(21(22)23)8-15(11(10)2)26(24,25)17-12-3-5-13(6-4-12)20-9-16-18-19-20/h3-9,17H,1-2H3
InChIKeyIXKVHJOPASXEER-UHFFFAOYSA-N
MW374.38 g/mol
LogP1.99
Rot. Bonds5

About 2,3-dimethyl-5-nitro-N-[4-(tetrazol-1-yl)phenyl]benzenesulfonamide

2,3-dimethyl-5-nitro-N-[4-(tetrazol-1-yl)phenyl]benzenesulfonamide (PubChem CID 24510066) has the molecular formula C15H14N6O4S and a molecular weight of 374.38 g/mol. Its IUPAC name is 2,3-dimethyl-5-nitro-N-[4-(tetrazol-1-yl)phenyl]benzenesulfonamide.

Molecular Properties

Compound Name2,3-dimethyl-5-nitro-N-[4-(tetrazol-1-yl)phenyl]benzenesulfonamide
PubChem CID24510066
Molecular FormulaC15H14N6O4S
Molecular Weight374.38 g/mol
Exact Mass374.08
IUPAC Name2,3-dimethyl-5-nitro-N-[4-(tetrazol-1-yl)phenyl]benzenesulfonamide
SMILESCc1cc([N+](=O)[O-])cc(S(=O)(=O)Nc2ccc(-n3cnnn3)cc2)c1C
InChIInChI=1S/C15H14N6O4S/c1-10-7-14(21(22)23)8-15(11(10)2)26(24,25)17-12-3-5-13(6-4-12)20-9-16-18-19-20/h3-9,17H,1-2H3
InChIKeyIXKVHJOPASXEER-UHFFFAOYSA-N
XLogP1.99
TPSA132.91 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.38
LogP ≤ 51.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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-[(2,3-dimethyl-5-nitrophenyl)sulfonylamino]benzamide
CID 26487023
2-methyl-5-[[4-(tetrazol-1-yl)phenyl]sulfamoyl]benzoate
CID 7042585
N-[3-(diethylsulfamoyl)-4-methylphenyl]-2,3-dimethyl-5-nitrobenzenesulfonamide
CID 26488410
N-[4-[(2,5-dioxopyrrolidin-1-yl)methyl]phenyl]-2,3-dimethyl-5-nitrobenzenesulfonamide
CID 35544176
2,3-dimethyl-5-nitro-N-[4-(1,3-oxazol-5-yl)phenyl]benzenesulfonamide
CID 87008464
2,3-dimethyl-5-nitro-N-[4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]benzenesulfonamide
CID 26487300
N-[4-[(2,3-dimethyl-5-nitrophenyl)sulfonylamino]phenyl]-2-methoxyacetamide
CID 35542103
N-[4-(tetrazol-1-yl)phenyl]naphthalene-2-sulfonamide
CID 2467029
N,2,3-trimethyl-5-nitrobenzenesulfonamide
CID 26527022
ethyl 3-nitro-5-[[4-(tetrazol-1-yl)phenyl]carbamoyl]benzoate
CID 26729054
methyl 3-nitro-5-[[4-(tetrazol-1-yl)phenyl]carbamoyl]benzoate
CID 26729292
4-nitro-N-[4-(tetrazol-1-yl)phenyl]benzamide
CID 17011174

Frequently Asked Questions

What is the IUPAC name of 2,3-dimethyl-5-nitro-N-[4-(tetrazol-1-yl)phenyl]benzenesulfonamide?
The IUPAC name of 2,3-dimethyl-5-nitro-N-[4-(tetrazol-1-yl)phenyl]benzenesulfonamide (CID 24510066) is 2,3-dimethyl-5-nitro-N-[4-(tetrazol-1-yl)phenyl]benzenesulfonamide.
What is the SMILES notation for 2,3-dimethyl-5-nitro-N-[4-(tetrazol-1-yl)phenyl]benzenesulfonamide?
The canonical SMILES for 2,3-dimethyl-5-nitro-N-[4-(tetrazol-1-yl)phenyl]benzenesulfonamide is Cc1cc([N+](=O)[O-])cc(S(=O)(=O)Nc2ccc(-n3cnnn3)cc2)c1C.
What is the InChIKey of 2,3-dimethyl-5-nitro-N-[4-(tetrazol-1-yl)phenyl]benzenesulfonamide?
The InChIKey is IXKVHJOPASXEER-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14N6O4S/c1-10-7-14(21(22)23)8-15(11(10)2)26(24,25)17-12-3-5-13(6-4-12)20-9-16-18-19-20/h3-9,17H,1-2H3.
What are the key properties of 2,3-dimethyl-5-nitro-N-[4-(tetrazol-1-yl)phenyl]benzenesulfonamide?
2,3-dimethyl-5-nitro-N-[4-(tetrazol-1-yl)phenyl]benzenesulfonamide has a molecular weight of 374.38 g/mol, XLogP of 1.99, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-dimethyl-5-nitro-N-[4-(tetrazol-1-yl)phenyl]benzenesulfonamide is sourced from PubChem (CID 24510066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).