1-[(2-chloro-1-benzofuran-3-yl)methyl]-N-ethyl-N,3,5-trimethylpyrazole-4-sulfonamide

C17H20ClN3O3S — CID 132972540

IUPAC1-[(2-chloro-1-benzofuran-3-yl)methyl]-N-ethyl-N,3,5-trimethylpyrazole-4-sulfonamide
SMILESCCN(C)S(=O)(=O)c1c(C)nn(Cc2c(Cl)oc3ccccc23)c1C
InChIInChI=1S/C17H20ClN3O3S/c1-5-20(4)25(22,23)16-11(2)19-21(12(16)3)10-14-13-8-6-7-9-15(13)24-17(14)18/h6-9H,5,10H2,1-4H3
InChIKeyBKGGEQYHXXYQHQ-UHFFFAOYSA-N
MW381.89 g/mol
LogP3.59
Rot. Bonds5

About 1-[(2-chloro-1-benzofuran-3-yl)methyl]-N-ethyl-N,3,5-trimethylpyrazole-4-sulfonamide

1-[(2-chloro-1-benzofuran-3-yl)methyl]-N-ethyl-N,3,5-trimethylpyrazole-4-sulfonamide (PubChem CID 132972540) has the molecular formula C17H20ClN3O3S and a molecular weight of 381.89 g/mol. Its IUPAC name is 1-[(2-chloro-1-benzofuran-3-yl)methyl]-N-ethyl-N,3,5-trimethylpyrazole-4-sulfonamide.

Molecular Properties

Compound Name1-[(2-chloro-1-benzofuran-3-yl)methyl]-N-ethyl-N,3,5-trimethylpyrazole-4-sulfonamide
PubChem CID132972540
Molecular FormulaC17H20ClN3O3S
Molecular Weight381.89 g/mol
Exact Mass381.09
IUPAC Name1-[(2-chloro-1-benzofuran-3-yl)methyl]-N-ethyl-N,3,5-trimethylpyrazole-4-sulfonamide
SMILESCCN(C)S(=O)(=O)c1c(C)nn(Cc2c(Cl)oc3ccccc23)c1C
InChIInChI=1S/C17H20ClN3O3S/c1-5-20(4)25(22,23)16-11(2)19-21(12(16)3)10-14-13-8-6-7-9-15(13)24-17(14)18/h6-9H,5,10H2,1-4H3
InChIKeyBKGGEQYHXXYQHQ-UHFFFAOYSA-N
XLogP3.59
TPSA68.34 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.89
LogP ≤ 53.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[(2-chloro-1-benzofuran-3-yl)methyl]-N-ethyl-N,3,5-trimethylpyrazole-4-sulfonamide?
The IUPAC name of 1-[(2-chloro-1-benzofuran-3-yl)methyl]-N-ethyl-N,3,5-trimethylpyrazole-4-sulfonamide (CID 132972540) is 1-[(2-chloro-1-benzofuran-3-yl)methyl]-N-ethyl-N,3,5-trimethylpyrazole-4-sulfonamide.
What is the SMILES notation for 1-[(2-chloro-1-benzofuran-3-yl)methyl]-N-ethyl-N,3,5-trimethylpyrazole-4-sulfonamide?
The canonical SMILES for 1-[(2-chloro-1-benzofuran-3-yl)methyl]-N-ethyl-N,3,5-trimethylpyrazole-4-sulfonamide is CCN(C)S(=O)(=O)c1c(C)nn(Cc2c(Cl)oc3ccccc23)c1C.
What is the InChIKey of 1-[(2-chloro-1-benzofuran-3-yl)methyl]-N-ethyl-N,3,5-trimethylpyrazole-4-sulfonamide?
The InChIKey is BKGGEQYHXXYQHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20ClN3O3S/c1-5-20(4)25(22,23)16-11(2)19-21(12(16)3)10-14-13-8-6-7-9-15(13)24-17(14)18/h6-9H,5,10H2,1-4H3.
What are the key properties of 1-[(2-chloro-1-benzofuran-3-yl)methyl]-N-ethyl-N,3,5-trimethylpyrazole-4-sulfonamide?
1-[(2-chloro-1-benzofuran-3-yl)methyl]-N-ethyl-N,3,5-trimethylpyrazole-4-sulfonamide has a molecular weight of 381.89 g/mol, XLogP of 3.59, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-chloro-1-benzofuran-3-yl)methyl]-N-ethyl-N,3,5-trimethylpyrazole-4-sulfonamide is sourced from PubChem (CID 132972540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).