N-(4-methyl-1,3-benzothiazol-2-yl)-1-propan-2-yl-3-thiophen-2-ylpyrazole-4-sulfonamide

C18H18N4O2S3 — CID 42285299

IUPACN-(4-methyl-1,3-benzothiazol-2-yl)-1-propan-2-yl-3-thiophen-2-ylpyrazole-4-sulfonamide
SMILESCc1cccc2sc(NS(=O)(=O)c3cn(C(C)C)nc3-c3cccs3)nc12
InChIInChI=1S/C18H18N4O2S3/c1-11(2)22-10-15(17(20-22)13-8-5-9-25-13)27(23,24)21-18-19-16-12(3)6-4-7-14(16)26-18/h4-11H,1-3H3,(H,19,21)
InChIKeyZSGVEXILTZFJGO-UHFFFAOYSA-N
MW418.57 g/mol
LogP4.91
Rot. Bonds5

About N-(4-methyl-1,3-benzothiazol-2-yl)-1-propan-2-yl-3-thiophen-2-ylpyrazole-4-sulfonamide

N-(4-methyl-1,3-benzothiazol-2-yl)-1-propan-2-yl-3-thiophen-2-ylpyrazole-4-sulfonamide (PubChem CID 42285299) has the molecular formula C18H18N4O2S3 and a molecular weight of 418.57 g/mol. Its IUPAC name is N-(4-methyl-1,3-benzothiazol-2-yl)-1-propan-2-yl-3-thiophen-2-ylpyrazole-4-sulfonamide.

Molecular Properties

Compound NameN-(4-methyl-1,3-benzothiazol-2-yl)-1-propan-2-yl-3-thiophen-2-ylpyrazole-4-sulfonamide
PubChem CID42285299
Molecular FormulaC18H18N4O2S3
Molecular Weight418.57 g/mol
Exact Mass418.06
IUPAC NameN-(4-methyl-1,3-benzothiazol-2-yl)-1-propan-2-yl-3-thiophen-2-ylpyrazole-4-sulfonamide
SMILESCc1cccc2sc(NS(=O)(=O)c3cn(C(C)C)nc3-c3cccs3)nc12
InChIInChI=1S/C18H18N4O2S3/c1-11(2)22-10-15(17(20-22)13-8-5-9-25-13)27(23,24)21-18-19-16-12(3)6-4-7-14(16)26-18/h4-11H,1-3H3,(H,19,21)
InChIKeyZSGVEXILTZFJGO-UHFFFAOYSA-N
XLogP4.91
TPSA76.88 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.57
LogP ≤ 54.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

N-(4-methyl-1,3-benzothiazol-2-yl)-1-propan-2-ylpyrazole-4-sulfonamide
CID 71688396
N-(3-fluoro-4-methylphenyl)-1-propan-2-yl-3-thiophen-2-ylpyrazole-4-sulfonamide
CID 42350500
N-(4-hydroxyphenyl)-1-propan-2-yl-3-thiophen-2-ylpyrazole-4-sulfonamide
CID 42285261
N-(4-anilinophenyl)-1-propan-2-yl-3-thiophen-2-ylpyrazole-4-sulfonamide
CID 42285313
N-(4-acetylphenyl)-1-propan-2-yl-3-thiophen-2-ylpyrazole-4-sulfonamide
CID 42285268
N-cyclopropyl-1-propan-2-yl-3-thiophen-2-ylpyrazole-4-sulfonamide
CID 42350557
N-(4-phenoxyphenyl)-1-propan-2-yl-3-thiophen-2-ylpyrazole-4-sulfonamide
CID 42285273
N-butyl-1-propan-2-yl-3-thiophen-2-ylpyrazole-4-sulfonamide
CID 42350218
N,N-dimethyl-1-propan-2-yl-3-thiophen-2-ylpyrazole-4-sulfonamide
CID 42350047
N-cyclohexyl-1-propan-2-yl-3-thiophen-2-ylpyrazole-4-sulfonamide
CID 42350287
N-(1,3-benzodioxol-5-yl)-1-propan-2-yl-3-thiophen-2-ylpyrazole-4-sulfonamide
CID 42285285
N-(1,3-benzothiazol-2-yl)-1-cyclopentyl-3-thiophen-2-ylpyrazole-4-sulfonamide
CID 42285372

Frequently Asked Questions

What is the IUPAC name of N-(4-methyl-1,3-benzothiazol-2-yl)-1-propan-2-yl-3-thiophen-2-ylpyrazole-4-sulfonamide?
The IUPAC name of N-(4-methyl-1,3-benzothiazol-2-yl)-1-propan-2-yl-3-thiophen-2-ylpyrazole-4-sulfonamide (CID 42285299) is N-(4-methyl-1,3-benzothiazol-2-yl)-1-propan-2-yl-3-thiophen-2-ylpyrazole-4-sulfonamide.
What is the SMILES notation for N-(4-methyl-1,3-benzothiazol-2-yl)-1-propan-2-yl-3-thiophen-2-ylpyrazole-4-sulfonamide?
The canonical SMILES for N-(4-methyl-1,3-benzothiazol-2-yl)-1-propan-2-yl-3-thiophen-2-ylpyrazole-4-sulfonamide is Cc1cccc2sc(NS(=O)(=O)c3cn(C(C)C)nc3-c3cccs3)nc12.
What is the InChIKey of N-(4-methyl-1,3-benzothiazol-2-yl)-1-propan-2-yl-3-thiophen-2-ylpyrazole-4-sulfonamide?
The InChIKey is ZSGVEXILTZFJGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N4O2S3/c1-11(2)22-10-15(17(20-22)13-8-5-9-25-13)27(23,24)21-18-19-16-12(3)6-4-7-14(16)26-18/h4-11H,1-3H3,(H,19,21).
What are the key properties of N-(4-methyl-1,3-benzothiazol-2-yl)-1-propan-2-yl-3-thiophen-2-ylpyrazole-4-sulfonamide?
N-(4-methyl-1,3-benzothiazol-2-yl)-1-propan-2-yl-3-thiophen-2-ylpyrazole-4-sulfonamide has a molecular weight of 418.57 g/mol, XLogP of 4.91, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-methyl-1,3-benzothiazol-2-yl)-1-propan-2-yl-3-thiophen-2-ylpyrazole-4-sulfonamide is sourced from PubChem (CID 42285299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).