N-(5-chloro-1,3-benzothiazol-4-yl)-5-methyl-1H-pyrazole-4-sulfonamide

C11H9ClN4O2S2 — CID 61248974

IUPACN-(5-chloro-1,3-benzothiazol-4-yl)-5-methyl-1H-pyrazole-4-sulfonamide
SMILESCc1[nH]ncc1S(=O)(=O)Nc1c(Cl)ccc2scnc12
InChIInChI=1S/C11H9ClN4O2S2/c1-6-9(4-14-15-6)20(17,18)16-10-7(12)2-3-8-11(10)13-5-19-8/h2-5,16H,1H3,(H,14,15)
InChIKeyMFIYEYNJNKXPOQ-UHFFFAOYSA-N
MW328.81 g/mol
LogP2.78
Rot. Bonds3

About N-(5-chloro-1,3-benzothiazol-4-yl)-5-methyl-1H-pyrazole-4-sulfonamide

N-(5-chloro-1,3-benzothiazol-4-yl)-5-methyl-1H-pyrazole-4-sulfonamide (PubChem CID 61248974) has the molecular formula C11H9ClN4O2S2 and a molecular weight of 328.81 g/mol. Its IUPAC name is N-(5-chloro-1,3-benzothiazol-4-yl)-5-methyl-1H-pyrazole-4-sulfonamide.

Molecular Properties

Compound NameN-(5-chloro-1,3-benzothiazol-4-yl)-5-methyl-1H-pyrazole-4-sulfonamide
PubChem CID61248974
Molecular FormulaC11H9ClN4O2S2
Molecular Weight328.81 g/mol
Exact Mass327.99
IUPAC NameN-(5-chloro-1,3-benzothiazol-4-yl)-5-methyl-1H-pyrazole-4-sulfonamide
SMILESCc1[nH]ncc1S(=O)(=O)Nc1c(Cl)ccc2scnc12
InChIInChI=1S/C11H9ClN4O2S2/c1-6-9(4-14-15-6)20(17,18)16-10-7(12)2-3-8-11(10)13-5-19-8/h2-5,16H,1H3,(H,14,15)
InChIKeyMFIYEYNJNKXPOQ-UHFFFAOYSA-N
XLogP2.78
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.81
LogP ≤ 52.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-(5-chloro-2,1,3-benzothiadiazol-4-yl)-5-methyl-1H-pyrazole-4-sulfonamide
CID 65453182
N-(2-chloro-6-methylphenyl)-5-methyl-1H-pyrazole-4-sulfonamide
CID 66257339
N-(2-amino-6-chlorophenyl)-5-methyl-1H-pyrazole-4-sulfonamide
CID 62086051
N-(4-chloro-3-pyridinyl)-5-methyl-1H-pyrazole-4-sulfonamide
CID 83167318
5-chloro-N-(3-methylbutyl)-1,3-benzothiazol-4-amine
CID 43674780
3-[(5-chloro-1,3-benzothiazol-4-yl)sulfamoyl]propanoic acid
CID 43702638
2-amino-N-(5-chloro-1,3-benzothiazol-4-yl)-4-methylsulfonylbutanamide
CID 43699874
N-(4-bromo-2,6-dimethylphenyl)-5-methyl-1H-pyrazole-4-sulfonamide
CID 54929630
5-chloro-N-(5-methylheptan-3-yl)-1,3-benzothiazol-4-amine
CID 43674821
N-(3-chloro-4-fluorophenyl)-5-methyl-1H-pyrazole-4-sulfonamide
CID 54930110
N-[1-(3,4-dichlorophenyl)ethyl]-5-methyl-1H-pyrazole-4-sulfonamide
CID 61249472
N-[4-chloro-3-(trifluoromethyl)phenyl]-5-methyl-1H-pyrazole-4-sulfonamide
CID 60911975

Frequently Asked Questions

What is the IUPAC name of N-(5-chloro-1,3-benzothiazol-4-yl)-5-methyl-1H-pyrazole-4-sulfonamide?
The IUPAC name of N-(5-chloro-1,3-benzothiazol-4-yl)-5-methyl-1H-pyrazole-4-sulfonamide (CID 61248974) is N-(5-chloro-1,3-benzothiazol-4-yl)-5-methyl-1H-pyrazole-4-sulfonamide.
What is the SMILES notation for N-(5-chloro-1,3-benzothiazol-4-yl)-5-methyl-1H-pyrazole-4-sulfonamide?
The canonical SMILES for N-(5-chloro-1,3-benzothiazol-4-yl)-5-methyl-1H-pyrazole-4-sulfonamide is Cc1[nH]ncc1S(=O)(=O)Nc1c(Cl)ccc2scnc12.
What is the InChIKey of N-(5-chloro-1,3-benzothiazol-4-yl)-5-methyl-1H-pyrazole-4-sulfonamide?
The InChIKey is MFIYEYNJNKXPOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9ClN4O2S2/c1-6-9(4-14-15-6)20(17,18)16-10-7(12)2-3-8-11(10)13-5-19-8/h2-5,16H,1H3,(H,14,15).
What are the key properties of N-(5-chloro-1,3-benzothiazol-4-yl)-5-methyl-1H-pyrazole-4-sulfonamide?
N-(5-chloro-1,3-benzothiazol-4-yl)-5-methyl-1H-pyrazole-4-sulfonamide has a molecular weight of 328.81 g/mol, XLogP of 2.78, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-chloro-1,3-benzothiazol-4-yl)-5-methyl-1H-pyrazole-4-sulfonamide is sourced from PubChem (CID 61248974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).