N-[1-(1,3-benzothiazol-2-yl)ethyl]-3-methyl-1-propan-2-ylpyrazole-4-sulfonamide

C16H20N4O2S2 — CID 46957054

IUPACN-[1-(1,3-benzothiazol-2-yl)ethyl]-3-methyl-1-propan-2-ylpyrazole-4-sulfonamide
SMILESCc1nn(C(C)C)cc1S(=O)(=O)NC(C)c1nc2ccccc2s1
InChIInChI=1S/C16H20N4O2S2/c1-10(2)20-9-15(11(3)18-20)24(21,22)19-12(4)16-17-13-7-5-6-8-14(13)23-16/h5-10,12,19H,1-4H3
InChIKeyZAZUAEWKEWCWBR-UHFFFAOYSA-N
MW364.50 g/mol
LogP3.42
Rot. Bonds5

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

N-[1-(1,3-benzothiazol-2-yl)ethyl]-3-methyl-1-propan-2-ylpyrazole-4-sulfonamide (PubChem CID 46957054) has the molecular formula C16H20N4O2S2 and a molecular weight of 364.50 g/mol. Its IUPAC name is N-[1-(1,3-benzothiazol-2-yl)ethyl]-3-methyl-1-propan-2-ylpyrazole-4-sulfonamide.

Molecular Properties

Compound NameN-[1-(1,3-benzothiazol-2-yl)ethyl]-3-methyl-1-propan-2-ylpyrazole-4-sulfonamide
PubChem CID46957054
Molecular FormulaC16H20N4O2S2
Molecular Weight364.50 g/mol
Exact Mass364.10
IUPAC NameN-[1-(1,3-benzothiazol-2-yl)ethyl]-3-methyl-1-propan-2-ylpyrazole-4-sulfonamide
SMILESCc1nn(C(C)C)cc1S(=O)(=O)NC(C)c1nc2ccccc2s1
InChIInChI=1S/C16H20N4O2S2/c1-10(2)20-9-15(11(3)18-20)24(21,22)19-12(4)16-17-13-7-5-6-8-14(13)23-16/h5-10,12,19H,1-4H3
InChIKeyZAZUAEWKEWCWBR-UHFFFAOYSA-N
XLogP3.42
TPSA76.88 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.50
LogP ≤ 53.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

3-methyl-1-propan-2-yl-N-[2-(trifluoromethyl)phenyl]pyrazole-4-sulfonamide
CID 42282470
3-methyl-1-propan-2-yl-N-propylpyrazole-4-sulfonamide
CID 42282361
1-acetyl-N-[1-(1,3-benzothiazol-2-yl)ethyl]-2,3-dihydroindole-5-sulfonamide
CID 46970376
3-methyl-N-(4-methylphenyl)-1-propan-2-ylpyrazole-4-sulfonamide
CID 42282457
N-[(1S)-1-(1,3-benzothiazol-2-yl)ethyl]acetamide
CID 94044935
N-[2-(1,3-benzothiazol-2-yl)propyl]-6-ethyl-2-methylpyrimidin-4-amine
CID 133472762
N-[1-(1,3-benzothiazol-2-yl)ethyl]but-3-yn-2-amine
CID 114414954
1-(1,3-benzothiazol-2-yl)-N-[(2-methylpropan-2-yl)oxy]ethanamine
CID 82720318
N-(4-bromophenyl)-3-methyl-1-propan-2-ylpyrazole-4-sulfonamide
CID 42282469
N-(2-methoxyethyl)-3-methyl-1-propan-2-ylpyrazole-4-sulfonamide
CID 42282369
N-[1-(1,3-benzothiazol-2-yl)ethyl]-3-methylsulfinylpropan-1-amine
CID 113261728
1-(1,3-benzothiazol-2-yl)ethyl methanesulfonate
CID 18932378

Frequently Asked Questions

What is the IUPAC name of N-[1-(1,3-benzothiazol-2-yl)ethyl]-3-methyl-1-propan-2-ylpyrazole-4-sulfonamide?
The IUPAC name of N-[1-(1,3-benzothiazol-2-yl)ethyl]-3-methyl-1-propan-2-ylpyrazole-4-sulfonamide (CID 46957054) is N-[1-(1,3-benzothiazol-2-yl)ethyl]-3-methyl-1-propan-2-ylpyrazole-4-sulfonamide.
What is the SMILES notation for N-[1-(1,3-benzothiazol-2-yl)ethyl]-3-methyl-1-propan-2-ylpyrazole-4-sulfonamide?
The canonical SMILES for N-[1-(1,3-benzothiazol-2-yl)ethyl]-3-methyl-1-propan-2-ylpyrazole-4-sulfonamide is Cc1nn(C(C)C)cc1S(=O)(=O)NC(C)c1nc2ccccc2s1.
What is the InChIKey of N-[1-(1,3-benzothiazol-2-yl)ethyl]-3-methyl-1-propan-2-ylpyrazole-4-sulfonamide?
The InChIKey is ZAZUAEWKEWCWBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N4O2S2/c1-10(2)20-9-15(11(3)18-20)24(21,22)19-12(4)16-17-13-7-5-6-8-14(13)23-16/h5-10,12,19H,1-4H3.
What are the key properties of N-[1-(1,3-benzothiazol-2-yl)ethyl]-3-methyl-1-propan-2-ylpyrazole-4-sulfonamide?
N-[1-(1,3-benzothiazol-2-yl)ethyl]-3-methyl-1-propan-2-ylpyrazole-4-sulfonamide has a molecular weight of 364.50 g/mol, XLogP of 3.42, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(1,3-benzothiazol-2-yl)ethyl]-3-methyl-1-propan-2-ylpyrazole-4-sulfonamide is sourced from PubChem (CID 46957054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).