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

C13H16N4O4S3 — CID 100641233

IUPAC2-methyl-N-[5-(2-methylpropylsulfanyl)-1,3,4-thiadiazol-2-yl]-5-nitrobenzenesulfonamide
SMILESCc1ccc([N+](=O)[O-])cc1S(=O)(=O)Nc1nnc(SCC(C)C)s1
InChIInChI=1S/C13H16N4O4S3/c1-8(2)7-22-13-15-14-12(23-13)16-24(20,21)11-6-10(17(18)19)5-4-9(11)3/h4-6,8H,7H2,1-3H3,(H,14,16)
InChIKeyOTFZEUXIHWGFLH-UHFFFAOYSA-N
MW388.50 g/mol
LogP3.30
Rot. Bonds7

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

2-methyl-N-[5-(2-methylpropylsulfanyl)-1,3,4-thiadiazol-2-yl]-5-nitrobenzenesulfonamide (PubChem CID 100641233) has the molecular formula C13H16N4O4S3 and a molecular weight of 388.50 g/mol. Its IUPAC name is 2-methyl-N-[5-(2-methylpropylsulfanyl)-1,3,4-thiadiazol-2-yl]-5-nitrobenzenesulfonamide.

Molecular Properties

Compound Name2-methyl-N-[5-(2-methylpropylsulfanyl)-1,3,4-thiadiazol-2-yl]-5-nitrobenzenesulfonamide
PubChem CID100641233
Molecular FormulaC13H16N4O4S3
Molecular Weight388.50 g/mol
Exact Mass388.03
IUPAC Name2-methyl-N-[5-(2-methylpropylsulfanyl)-1,3,4-thiadiazol-2-yl]-5-nitrobenzenesulfonamide
SMILESCc1ccc([N+](=O)[O-])cc1S(=O)(=O)Nc1nnc(SCC(C)C)s1
InChIInChI=1S/C13H16N4O4S3/c1-8(2)7-22-13-15-14-12(23-13)16-24(20,21)11-6-10(17(18)19)5-4-9(11)3/h4-6,8H,7H2,1-3H3,(H,14,16)
InChIKeyOTFZEUXIHWGFLH-UHFFFAOYSA-N
XLogP3.30
TPSA115.09 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.50
LogP ≤ 53.30
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

(2S)-2-(2-methyl-N-methylsulfonyl-5-nitroanilino)-N-[5-(2-methylpropylsulfanyl)-1,3,4-thiadiazol-2-yl]propanamide
CID 100769129
4-methoxy-2,3-dimethyl-N-[5-(2-methylpropylsulfanyl)-1,3,4-thiadiazol-2-yl]benzenesulfonamide
CID 100654510
5-fluoro-2-methoxy-N-[5-(2-methylpropylsulfanyl)-1,3,4-thiadiazol-2-yl]benzenesulfonamide
CID 100590151
4-ethoxy-N-[5-(2-methylpropylsulfanyl)-1,3,4-thiadiazol-2-yl]benzenesulfonamide
CID 100668931
N-(2,5-dimethylphenyl)-2-methyl-5-nitrobenzenesulfonamide
CID 7573611
N-(2-aminophenyl)-2-methyl-5-nitrobenzenesulfonamide
CID 43605579
N-(4-iodophenyl)-2-methyl-5-nitrobenzenesulfonamide
CID 2920673
2-(2-methylpropylsulfanyl)-6-nitro-1,3-benzothiazole
CID 71374982
2-methyl-5-nitro-N-(2-phenylphenyl)benzenesulfonamide
CID 2961153
N-(4-hydroxy-3-methylbutan-2-yl)-2-methyl-5-nitrobenzenesulfonamide
CID 115754825
N-(4-chloro-2-methylphenyl)-2-methyl-5-nitrobenzenesulfonamide
CID 21368314
N-(2-iodophenyl)-2-methyl-5-nitrobenzenesulfonamide
CID 2944627

Frequently Asked Questions

What is the IUPAC name of 2-methyl-N-[5-(2-methylpropylsulfanyl)-1,3,4-thiadiazol-2-yl]-5-nitrobenzenesulfonamide?
The IUPAC name of 2-methyl-N-[5-(2-methylpropylsulfanyl)-1,3,4-thiadiazol-2-yl]-5-nitrobenzenesulfonamide (CID 100641233) is 2-methyl-N-[5-(2-methylpropylsulfanyl)-1,3,4-thiadiazol-2-yl]-5-nitrobenzenesulfonamide.
What is the SMILES notation for 2-methyl-N-[5-(2-methylpropylsulfanyl)-1,3,4-thiadiazol-2-yl]-5-nitrobenzenesulfonamide?
The canonical SMILES for 2-methyl-N-[5-(2-methylpropylsulfanyl)-1,3,4-thiadiazol-2-yl]-5-nitrobenzenesulfonamide is Cc1ccc([N+](=O)[O-])cc1S(=O)(=O)Nc1nnc(SCC(C)C)s1.
What is the InChIKey of 2-methyl-N-[5-(2-methylpropylsulfanyl)-1,3,4-thiadiazol-2-yl]-5-nitrobenzenesulfonamide?
The InChIKey is OTFZEUXIHWGFLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N4O4S3/c1-8(2)7-22-13-15-14-12(23-13)16-24(20,21)11-6-10(17(18)19)5-4-9(11)3/h4-6,8H,7H2,1-3H3,(H,14,16).
What are the key properties of 2-methyl-N-[5-(2-methylpropylsulfanyl)-1,3,4-thiadiazol-2-yl]-5-nitrobenzenesulfonamide?
2-methyl-N-[5-(2-methylpropylsulfanyl)-1,3,4-thiadiazol-2-yl]-5-nitrobenzenesulfonamide has a molecular weight of 388.50 g/mol, XLogP of 3.30, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-N-[5-(2-methylpropylsulfanyl)-1,3,4-thiadiazol-2-yl]-5-nitrobenzenesulfonamide is sourced from PubChem (CID 100641233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).