4-[[5-(3-ethoxypropylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-methyl-3-nitrobenzenesulfonamide

C14H19N5O5S3 — CID 24623855

IUPAC4-[[5-(3-ethoxypropylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-methyl-3-nitrobenzenesulfonamide
SMILESCCOCCCNc1nnc(Sc2ccc(S(=O)(=O)NC)cc2[N+](=O)[O-])s1
InChIInChI=1S/C14H19N5O5S3/c1-3-24-8-4-7-16-13-17-18-14(26-13)25-12-6-5-10(27(22,23)15-2)9-11(12)19(20)21/h5-6,9,15H,3-4,7-8H2,1-2H3,(H,16,17)
InChIKeyXRFJVMXDWQLBEN-UHFFFAOYSA-N
MW433.54 g/mol
LogP2.34
Rot. Bonds11

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

4-[[5-(3-ethoxypropylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-methyl-3-nitrobenzenesulfonamide (PubChem CID 24623855) has the molecular formula C14H19N5O5S3 and a molecular weight of 433.54 g/mol. Its IUPAC name is 4-[[5-(3-ethoxypropylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-methyl-3-nitrobenzenesulfonamide.

Molecular Properties

Compound Name4-[[5-(3-ethoxypropylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-methyl-3-nitrobenzenesulfonamide
PubChem CID24623855
Molecular FormulaC14H19N5O5S3
Molecular Weight433.54 g/mol
Exact Mass433.05
IUPAC Name4-[[5-(3-ethoxypropylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-methyl-3-nitrobenzenesulfonamide
SMILESCCOCCCNc1nnc(Sc2ccc(S(=O)(=O)NC)cc2[N+](=O)[O-])s1
InChIInChI=1S/C14H19N5O5S3/c1-3-24-8-4-7-16-13-17-18-14(26-13)25-12-6-5-10(27(22,23)15-2)9-11(12)19(20)21/h5-6,9,15H,3-4,7-8H2,1-2H3,(H,16,17)
InChIKeyXRFJVMXDWQLBEN-UHFFFAOYSA-N
XLogP2.34
TPSA136.35 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.54
LogP ≤ 52.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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

N-(3-ethoxypropyl)-5-[(3-nitro-2-pyridinyl)sulfanyl]-1,3,4-thiadiazol-2-amine
CID 17495846
N-(2-methoxyethyl)-5-(4-methyl-2-nitrophenyl)sulfanyl-1,3,4-thiadiazol-2-amine
CID 133413670
4-[[5-(ethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-methyl-3-nitrobenzamide
CID 60567740
2-methyl-5-(4-methylsulfonyl-2-nitrophenyl)sulfanyl-1,3,4-thiadiazole
CID 2228043
5-[4-(azepan-1-ylsulfonyl)-2-nitrophenyl]sulfanyl-N-tert-butyl-1,3,4-thiadiazol-2-amine
CID 24525953
4-butan-2-yloxy-N-methyl-3-nitrobenzenesulfonamide
CID 70649088
5-(1,3-benzothiazol-2-ylsulfanyl)-N-(3-ethoxypropyl)-1,3,4-thiadiazol-2-amine
CID 31259585
N-tert-butyl-5-[4-(3-methylpiperidin-1-yl)sulfonyl-2-nitrophenyl]sulfanyl-1,3,4-thiadiazol-2-amine
CID 24525961
ethyl 2-[[5-[2-nitro-4-(trifluoromethyl)phenyl]sulfanyl-1,3,4-thiadiazol-2-yl]amino]-2-oxoacetate
CID 56695396
N-cyclopropyl-2-[[5-(3-ethoxypropylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-2-(4-fluorophenyl)acetamide
CID 16589423
2-[4-(methylsulfamoyl)-2-nitrophenyl]sulfanylpropanoic acid
CID 43386228
4-chloro-N-(2-ethoxyethyl)-3-nitrobenzenesulfonamide
CID 43591364

Frequently Asked Questions

What is the IUPAC name of 4-[[5-(3-ethoxypropylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-methyl-3-nitrobenzenesulfonamide?
The IUPAC name of 4-[[5-(3-ethoxypropylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-methyl-3-nitrobenzenesulfonamide (CID 24623855) is 4-[[5-(3-ethoxypropylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-methyl-3-nitrobenzenesulfonamide.
What is the SMILES notation for 4-[[5-(3-ethoxypropylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-methyl-3-nitrobenzenesulfonamide?
The canonical SMILES for 4-[[5-(3-ethoxypropylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-methyl-3-nitrobenzenesulfonamide is CCOCCCNc1nnc(Sc2ccc(S(=O)(=O)NC)cc2[N+](=O)[O-])s1.
What is the InChIKey of 4-[[5-(3-ethoxypropylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-methyl-3-nitrobenzenesulfonamide?
The InChIKey is XRFJVMXDWQLBEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19N5O5S3/c1-3-24-8-4-7-16-13-17-18-14(26-13)25-12-6-5-10(27(22,23)15-2)9-11(12)19(20)21/h5-6,9,15H,3-4,7-8H2,1-2H3,(H,16,17).
What are the key properties of 4-[[5-(3-ethoxypropylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-methyl-3-nitrobenzenesulfonamide?
4-[[5-(3-ethoxypropylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-methyl-3-nitrobenzenesulfonamide has a molecular weight of 433.54 g/mol, XLogP of 2.34, 11 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[5-(3-ethoxypropylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-methyl-3-nitrobenzenesulfonamide is sourced from PubChem (CID 24623855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).