N-(1-chloro-2-methylbutan-2-yl)-1,3,5-trimethylpyrazole-4-sulfonamide

C11H20ClN3O2S — CID 65032716

IUPACN-(1-chloro-2-methylbutan-2-yl)-1,3,5-trimethylpyrazole-4-sulfonamide
SMILESCCC(C)(CCl)NS(=O)(=O)c1c(C)nn(C)c1C
InChIInChI=1S/C11H20ClN3O2S/c1-6-11(4,7-12)14-18(16,17)10-8(2)13-15(5)9(10)3/h14H,6-7H2,1-5H3
InChIKeyBWKNQXKXCKGTDP-UHFFFAOYSA-N
MW293.82 g/mol
LogP1.72
Rot. Bonds5

About N-(1-chloro-2-methylbutan-2-yl)-1,3,5-trimethylpyrazole-4-sulfonamide

N-(1-chloro-2-methylbutan-2-yl)-1,3,5-trimethylpyrazole-4-sulfonamide (PubChem CID 65032716) has the molecular formula C11H20ClN3O2S and a molecular weight of 293.82 g/mol. Its IUPAC name is N-(1-chloro-2-methylbutan-2-yl)-1,3,5-trimethylpyrazole-4-sulfonamide.

Molecular Properties

Compound NameN-(1-chloro-2-methylbutan-2-yl)-1,3,5-trimethylpyrazole-4-sulfonamide
PubChem CID65032716
Molecular FormulaC11H20ClN3O2S
Molecular Weight293.82 g/mol
Exact Mass293.10
IUPAC NameN-(1-chloro-2-methylbutan-2-yl)-1,3,5-trimethylpyrazole-4-sulfonamide
SMILESCCC(C)(CCl)NS(=O)(=O)c1c(C)nn(C)c1C
InChIInChI=1S/C11H20ClN3O2S/c1-6-11(4,7-12)14-18(16,17)10-8(2)13-15(5)9(10)3/h14H,6-7H2,1-5H3
InChIKeyBWKNQXKXCKGTDP-UHFFFAOYSA-N
XLogP1.72
TPSA63.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.82
LogP ≤ 51.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-(1-chloro-2-methylbutan-2-yl)-1,3,5-trimethylpyrazole-4-sulfonamide?
The IUPAC name of N-(1-chloro-2-methylbutan-2-yl)-1,3,5-trimethylpyrazole-4-sulfonamide (CID 65032716) is N-(1-chloro-2-methylbutan-2-yl)-1,3,5-trimethylpyrazole-4-sulfonamide.
What is the SMILES notation for N-(1-chloro-2-methylbutan-2-yl)-1,3,5-trimethylpyrazole-4-sulfonamide?
The canonical SMILES for N-(1-chloro-2-methylbutan-2-yl)-1,3,5-trimethylpyrazole-4-sulfonamide is CCC(C)(CCl)NS(=O)(=O)c1c(C)nn(C)c1C.
What is the InChIKey of N-(1-chloro-2-methylbutan-2-yl)-1,3,5-trimethylpyrazole-4-sulfonamide?
The InChIKey is BWKNQXKXCKGTDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20ClN3O2S/c1-6-11(4,7-12)14-18(16,17)10-8(2)13-15(5)9(10)3/h14H,6-7H2,1-5H3.
What are the key properties of N-(1-chloro-2-methylbutan-2-yl)-1,3,5-trimethylpyrazole-4-sulfonamide?
N-(1-chloro-2-methylbutan-2-yl)-1,3,5-trimethylpyrazole-4-sulfonamide has a molecular weight of 293.82 g/mol, XLogP of 1.72, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-chloro-2-methylbutan-2-yl)-1,3,5-trimethylpyrazole-4-sulfonamide is sourced from PubChem (CID 65032716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).