N-[3-(4-chloro-3,5-dimethylpyrazol-1-yl)propyl]-2,1,3-benzothiadiazole-4-sulfonamide

C14H16ClN5O2S2 — CID 22207634

IUPACN-[3-(4-chloro-3,5-dimethylpyrazol-1-yl)propyl]-2,1,3-benzothiadiazole-4-sulfonamide
SMILESCc1nn(CCCNS(=O)(=O)c2cccc3nsnc23)c(C)c1Cl
InChIInChI=1S/C14H16ClN5O2S2/c1-9-13(15)10(2)20(17-9)8-4-7-16-24(21,22)12-6-3-5-11-14(12)19-23-18-11/h3,5-6,16H,4,7-8H2,1-2H3
InChIKeyJHGMKVMQPYAZTC-UHFFFAOYSA-N
MW385.90 g/mol
LogP2.53
Rot. Bonds6

About N-[3-(4-chloro-3,5-dimethylpyrazol-1-yl)propyl]-2,1,3-benzothiadiazole-4-sulfonamide

N-[3-(4-chloro-3,5-dimethylpyrazol-1-yl)propyl]-2,1,3-benzothiadiazole-4-sulfonamide (PubChem CID 22207634) has the molecular formula C14H16ClN5O2S2 and a molecular weight of 385.90 g/mol. Its IUPAC name is N-[3-(4-chloro-3,5-dimethylpyrazol-1-yl)propyl]-2,1,3-benzothiadiazole-4-sulfonamide.

Molecular Properties

Compound NameN-[3-(4-chloro-3,5-dimethylpyrazol-1-yl)propyl]-2,1,3-benzothiadiazole-4-sulfonamide
PubChem CID22207634
Molecular FormulaC14H16ClN5O2S2
Molecular Weight385.90 g/mol
Exact Mass385.04
IUPAC NameN-[3-(4-chloro-3,5-dimethylpyrazol-1-yl)propyl]-2,1,3-benzothiadiazole-4-sulfonamide
SMILESCc1nn(CCCNS(=O)(=O)c2cccc3nsnc23)c(C)c1Cl
InChIInChI=1S/C14H16ClN5O2S2/c1-9-13(15)10(2)20(17-9)8-4-7-16-24(21,22)12-6-3-5-11-14(12)19-23-18-11/h3,5-6,16H,4,7-8H2,1-2H3
InChIKeyJHGMKVMQPYAZTC-UHFFFAOYSA-N
XLogP2.53
TPSA89.77 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.90
LogP ≤ 52.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-[3-[4-bromo-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]-2,1,3-benzothiadiazole-4-sulfonamide
CID 22208688
N-butyl-2,1,3-benzothiadiazole-4-sulfonamide
CID 3377484
N-[3-(4-chloro-3,5-dimethylpyrazol-1-yl)propyl]-2,5-dimethylbenzenesulfonamide
CID 22207611
N-[2-(methylamino)ethyl]-2,1,3-benzothiadiazole-4-sulfonamide
CID 62657997
N-(1-benzyl-3,5-dimethylpyrazol-4-yl)-2,1,3-benzothiadiazole-4-sulfonamide
CID 22202444
N-(3-chlorobutyl)-2,1,3-benzothiadiazole-4-sulfonamide
CID 65033045
N-[3-(4-chloro-3,5-dimethylpyrazol-1-yl)propyl]-3,4-difluorobenzenesulfonamide
CID 22207619
N-[3-(4-methylpiperazin-1-yl)-3-oxopropyl]-2,1,3-benzothiadiazole-4-sulfonamide
CID 4053515
[2-(5-chlorothiophen-2-yl)-2-oxoethyl] 4-(2,1,3-benzothiadiazol-4-ylsulfonylamino)butanoate
CID 4842022
N-[2-(3-oxo-6,7-dihydro-5H-cyclopenta[c]pyridazin-2-yl)ethyl]-2,1,3-benzothiadiazole-4-sulfonamide
CID 122280996
N-(2-aminopropyl)-2,1,3-benzothiadiazole-4-sulfonamide
CID 63732959
N-[2-(4-chloro-3,5-dimethylpyrazol-1-yl)ethyl]-4-methylbenzenesulfonamide
CID 16877071

Frequently Asked Questions

What is the IUPAC name of N-[3-(4-chloro-3,5-dimethylpyrazol-1-yl)propyl]-2,1,3-benzothiadiazole-4-sulfonamide?
The IUPAC name of N-[3-(4-chloro-3,5-dimethylpyrazol-1-yl)propyl]-2,1,3-benzothiadiazole-4-sulfonamide (CID 22207634) is N-[3-(4-chloro-3,5-dimethylpyrazol-1-yl)propyl]-2,1,3-benzothiadiazole-4-sulfonamide.
What is the SMILES notation for N-[3-(4-chloro-3,5-dimethylpyrazol-1-yl)propyl]-2,1,3-benzothiadiazole-4-sulfonamide?
The canonical SMILES for N-[3-(4-chloro-3,5-dimethylpyrazol-1-yl)propyl]-2,1,3-benzothiadiazole-4-sulfonamide is Cc1nn(CCCNS(=O)(=O)c2cccc3nsnc23)c(C)c1Cl.
What is the InChIKey of N-[3-(4-chloro-3,5-dimethylpyrazol-1-yl)propyl]-2,1,3-benzothiadiazole-4-sulfonamide?
The InChIKey is JHGMKVMQPYAZTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16ClN5O2S2/c1-9-13(15)10(2)20(17-9)8-4-7-16-24(21,22)12-6-3-5-11-14(12)19-23-18-11/h3,5-6,16H,4,7-8H2,1-2H3.
What are the key properties of N-[3-(4-chloro-3,5-dimethylpyrazol-1-yl)propyl]-2,1,3-benzothiadiazole-4-sulfonamide?
N-[3-(4-chloro-3,5-dimethylpyrazol-1-yl)propyl]-2,1,3-benzothiadiazole-4-sulfonamide has a molecular weight of 385.90 g/mol, XLogP of 2.53, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(4-chloro-3,5-dimethylpyrazol-1-yl)propyl]-2,1,3-benzothiadiazole-4-sulfonamide is sourced from PubChem (CID 22207634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).