N-(5-cyclohexyl-1,3,4-thiadiazol-2-yl)-4-nitrobenzenesulfonamide

C14H16N4O4S2 — CID 2179193

IUPACN-(5-cyclohexyl-1,3,4-thiadiazol-2-yl)-4-nitrobenzenesulfonamide
SMILESO=[N+]([O-])c1ccc(S(=O)(=O)Nc2nnc(C3CCCCC3)s2)cc1
InChIInChI=1S/C14H16N4O4S2/c19-18(20)11-6-8-12(9-7-11)24(21,22)17-14-16-15-13(23-14)10-4-2-1-3-5-10/h6-10H,1-5H2,(H,16,17)
InChIKeyZYZYAMCRTULXFT-UHFFFAOYSA-N
MW368.44 g/mol
LogP3.29
Rot. Bonds5

About N-(5-cyclohexyl-1,3,4-thiadiazol-2-yl)-4-nitrobenzenesulfonamide

N-(5-cyclohexyl-1,3,4-thiadiazol-2-yl)-4-nitrobenzenesulfonamide (PubChem CID 2179193) has the molecular formula C14H16N4O4S2 and a molecular weight of 368.44 g/mol. Its IUPAC name is N-(5-cyclohexyl-1,3,4-thiadiazol-2-yl)-4-nitrobenzenesulfonamide.

Molecular Properties

Compound NameN-(5-cyclohexyl-1,3,4-thiadiazol-2-yl)-4-nitrobenzenesulfonamide
PubChem CID2179193
Molecular FormulaC14H16N4O4S2
Molecular Weight368.44 g/mol
Exact Mass368.06
IUPAC NameN-(5-cyclohexyl-1,3,4-thiadiazol-2-yl)-4-nitrobenzenesulfonamide
SMILESO=[N+]([O-])c1ccc(S(=O)(=O)Nc2nnc(C3CCCCC3)s2)cc1
InChIInChI=1S/C14H16N4O4S2/c19-18(20)11-6-8-12(9-7-11)24(21,22)17-14-16-15-13(23-14)10-4-2-1-3-5-10/h6-10H,1-5H2,(H,16,17)
InChIKeyZYZYAMCRTULXFT-UHFFFAOYSA-N
XLogP3.29
TPSA115.09 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.44
LogP ≤ 53.29
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-cyclohexyl-1,3,4-thiadiazol-2-yl)-4-nitrobenzenesulfonamide?
The IUPAC name of N-(5-cyclohexyl-1,3,4-thiadiazol-2-yl)-4-nitrobenzenesulfonamide (CID 2179193) is N-(5-cyclohexyl-1,3,4-thiadiazol-2-yl)-4-nitrobenzenesulfonamide.
What is the SMILES notation for N-(5-cyclohexyl-1,3,4-thiadiazol-2-yl)-4-nitrobenzenesulfonamide?
The canonical SMILES for N-(5-cyclohexyl-1,3,4-thiadiazol-2-yl)-4-nitrobenzenesulfonamide is O=[N+]([O-])c1ccc(S(=O)(=O)Nc2nnc(C3CCCCC3)s2)cc1.
What is the InChIKey of N-(5-cyclohexyl-1,3,4-thiadiazol-2-yl)-4-nitrobenzenesulfonamide?
The InChIKey is ZYZYAMCRTULXFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N4O4S2/c19-18(20)11-6-8-12(9-7-11)24(21,22)17-14-16-15-13(23-14)10-4-2-1-3-5-10/h6-10H,1-5H2,(H,16,17).
What are the key properties of N-(5-cyclohexyl-1,3,4-thiadiazol-2-yl)-4-nitrobenzenesulfonamide?
N-(5-cyclohexyl-1,3,4-thiadiazol-2-yl)-4-nitrobenzenesulfonamide has a molecular weight of 368.44 g/mol, XLogP of 3.29, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-cyclohexyl-1,3,4-thiadiazol-2-yl)-4-nitrobenzenesulfonamide is sourced from PubChem (CID 2179193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).