5-chloro-N-[2-ethyl-1-(2-phenylpyrazol-3-yl)butyl]-N-methylthiophene-2-sulfonamide

C20H24ClN3O2S2 — CID 11235968

IUPAC5-chloro-N-[2-ethyl-1-(2-phenylpyrazol-3-yl)butyl]-N-methylthiophene-2-sulfonamide
SMILESCCC(CC)C(c1ccnn1-c1ccccc1)N(C)S(=O)(=O)c1ccc(Cl)s1
InChIInChI=1S/C20H24ClN3O2S2/c1-4-15(5-2)20(23(3)28(25,26)19-12-11-18(21)27-19)17-13-14-22-24(17)16-9-7-6-8-10-16/h6-15,20H,4-5H2,1-3H3
InChIKeyXWGOXXGKDYVVJF-UHFFFAOYSA-N
MW438.02 g/mol
LogP5.39
Rot. Bonds8

About 5-chloro-N-[2-ethyl-1-(2-phenylpyrazol-3-yl)butyl]-N-methylthiophene-2-sulfonamide

5-chloro-N-[2-ethyl-1-(2-phenylpyrazol-3-yl)butyl]-N-methylthiophene-2-sulfonamide (PubChem CID 11235968) has the molecular formula C20H24ClN3O2S2 and a molecular weight of 438.02 g/mol. Its IUPAC name is 5-chloro-N-[2-ethyl-1-(2-phenylpyrazol-3-yl)butyl]-N-methylthiophene-2-sulfonamide.

Molecular Properties

Compound Name5-chloro-N-[2-ethyl-1-(2-phenylpyrazol-3-yl)butyl]-N-methylthiophene-2-sulfonamide
PubChem CID11235968
Molecular FormulaC20H24ClN3O2S2
Molecular Weight438.02 g/mol
Exact Mass437.10
IUPAC Name5-chloro-N-[2-ethyl-1-(2-phenylpyrazol-3-yl)butyl]-N-methylthiophene-2-sulfonamide
SMILESCCC(CC)C(c1ccnn1-c1ccccc1)N(C)S(=O)(=O)c1ccc(Cl)s1
InChIInChI=1S/C20H24ClN3O2S2/c1-4-15(5-2)20(23(3)28(25,26)19-12-11-18(21)27-19)17-13-14-22-24(17)16-9-7-6-8-10-16/h6-15,20H,4-5H2,1-3H3
InChIKeyXWGOXXGKDYVVJF-UHFFFAOYSA-N
XLogP5.39
TPSA55.20 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500438.02
LogP ≤ 55.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-N-[2-ethyl-1-(2-phenylpyrazol-3-yl)butyl]-N-methylthiophene-2-sulfonamide?
The IUPAC name of 5-chloro-N-[2-ethyl-1-(2-phenylpyrazol-3-yl)butyl]-N-methylthiophene-2-sulfonamide (CID 11235968) is 5-chloro-N-[2-ethyl-1-(2-phenylpyrazol-3-yl)butyl]-N-methylthiophene-2-sulfonamide.
What is the SMILES notation for 5-chloro-N-[2-ethyl-1-(2-phenylpyrazol-3-yl)butyl]-N-methylthiophene-2-sulfonamide?
The canonical SMILES for 5-chloro-N-[2-ethyl-1-(2-phenylpyrazol-3-yl)butyl]-N-methylthiophene-2-sulfonamide is CCC(CC)C(c1ccnn1-c1ccccc1)N(C)S(=O)(=O)c1ccc(Cl)s1.
What is the InChIKey of 5-chloro-N-[2-ethyl-1-(2-phenylpyrazol-3-yl)butyl]-N-methylthiophene-2-sulfonamide?
The InChIKey is XWGOXXGKDYVVJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24ClN3O2S2/c1-4-15(5-2)20(23(3)28(25,26)19-12-11-18(21)27-19)17-13-14-22-24(17)16-9-7-6-8-10-16/h6-15,20H,4-5H2,1-3H3.
What are the key properties of 5-chloro-N-[2-ethyl-1-(2-phenylpyrazol-3-yl)butyl]-N-methylthiophene-2-sulfonamide?
5-chloro-N-[2-ethyl-1-(2-phenylpyrazol-3-yl)butyl]-N-methylthiophene-2-sulfonamide has a molecular weight of 438.02 g/mol, XLogP of 5.39, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-N-[2-ethyl-1-(2-phenylpyrazol-3-yl)butyl]-N-methylthiophene-2-sulfonamide is sourced from PubChem (CID 11235968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).