N-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]-4-nitrobenzenesulfonamide

C12H14N4O4S2 — CID 2162129

IUPACN-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]-4-nitrobenzenesulfonamide
SMILESCC(C)Cc1nnc(NS(=O)(=O)c2ccc([N+](=O)[O-])cc2)s1
InChIInChI=1S/C12H14N4O4S2/c1-8(2)7-11-13-14-12(21-11)15-22(19,20)10-5-3-9(4-6-10)16(17)18/h3-6,8H,7H2,1-2H3,(H,14,15)
InChIKeyINOFJOJNRTYYRB-UHFFFAOYSA-N
MW342.40 g/mol
LogP2.45
Rot. Bonds6

About N-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]-4-nitrobenzenesulfonamide

N-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]-4-nitrobenzenesulfonamide (PubChem CID 2162129) has the molecular formula C12H14N4O4S2 and a molecular weight of 342.40 g/mol. Its IUPAC name is N-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]-4-nitrobenzenesulfonamide.

Molecular Properties

Compound NameN-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]-4-nitrobenzenesulfonamide
PubChem CID2162129
Molecular FormulaC12H14N4O4S2
Molecular Weight342.40 g/mol
Exact Mass342.05
IUPAC NameN-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]-4-nitrobenzenesulfonamide
SMILESCC(C)Cc1nnc(NS(=O)(=O)c2ccc([N+](=O)[O-])cc2)s1
InChIInChI=1S/C12H14N4O4S2/c1-8(2)7-11-13-14-12(21-11)15-22(19,20)10-5-3-9(4-6-10)16(17)18/h3-6,8H,7H2,1-2H3,(H,14,15)
InChIKeyINOFJOJNRTYYRB-UHFFFAOYSA-N
XLogP2.45
TPSA115.09 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.40
LogP ≤ 52.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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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Frequently Asked Questions

What is the IUPAC name of N-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]-4-nitrobenzenesulfonamide?
The IUPAC name of N-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]-4-nitrobenzenesulfonamide (CID 2162129) is N-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]-4-nitrobenzenesulfonamide.
What is the SMILES notation for N-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]-4-nitrobenzenesulfonamide?
The canonical SMILES for N-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]-4-nitrobenzenesulfonamide is CC(C)Cc1nnc(NS(=O)(=O)c2ccc([N+](=O)[O-])cc2)s1.
What is the InChIKey of N-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]-4-nitrobenzenesulfonamide?
The InChIKey is INOFJOJNRTYYRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N4O4S2/c1-8(2)7-11-13-14-12(21-11)15-22(19,20)10-5-3-9(4-6-10)16(17)18/h3-6,8H,7H2,1-2H3,(H,14,15).
What are the key properties of N-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]-4-nitrobenzenesulfonamide?
N-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]-4-nitrobenzenesulfonamide has a molecular weight of 342.40 g/mol, XLogP of 2.45, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]-4-nitrobenzenesulfonamide is sourced from PubChem (CID 2162129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).