5-chloro-N-[2-ethyl-1-[2-(4-methylphenyl)sulfonylpyrazol-3-yl]butyl]thiophene-2-sulfonamide

C20H24ClN3O4S3 — CID 11214237

IUPAC5-chloro-N-[2-ethyl-1-[2-(4-methylphenyl)sulfonylpyrazol-3-yl]butyl]thiophene-2-sulfonamide
SMILESCCC(CC)C(NS(=O)(=O)c1ccc(Cl)s1)c1ccnn1S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C20H24ClN3O4S3/c1-4-15(5-2)20(23-30(25,26)19-11-10-18(21)29-19)17-12-13-22-24(17)31(27,28)16-8-6-14(3)7-9-16/h6-13,15,20,23H,4-5H2,1-3H3
InChIKeyYZPHDBGOVWZRFN-UHFFFAOYSA-N
MW502.08 g/mol
LogP4.60
Rot. Bonds9

About 5-chloro-N-[2-ethyl-1-[2-(4-methylphenyl)sulfonylpyrazol-3-yl]butyl]thiophene-2-sulfonamide

5-chloro-N-[2-ethyl-1-[2-(4-methylphenyl)sulfonylpyrazol-3-yl]butyl]thiophene-2-sulfonamide (PubChem CID 11214237) has the molecular formula C20H24ClN3O4S3 and a molecular weight of 502.08 g/mol. Its IUPAC name is 5-chloro-N-[2-ethyl-1-[2-(4-methylphenyl)sulfonylpyrazol-3-yl]butyl]thiophene-2-sulfonamide.

Molecular Properties

Compound Name5-chloro-N-[2-ethyl-1-[2-(4-methylphenyl)sulfonylpyrazol-3-yl]butyl]thiophene-2-sulfonamide
PubChem CID11214237
Molecular FormulaC20H24ClN3O4S3
Molecular Weight502.08 g/mol
Exact Mass501.06
IUPAC Name5-chloro-N-[2-ethyl-1-[2-(4-methylphenyl)sulfonylpyrazol-3-yl]butyl]thiophene-2-sulfonamide
SMILESCCC(CC)C(NS(=O)(=O)c1ccc(Cl)s1)c1ccnn1S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C20H24ClN3O4S3/c1-4-15(5-2)20(23-30(25,26)19-11-10-18(21)29-19)17-12-13-22-24(17)31(27,28)16-8-6-14(3)7-9-16/h6-13,15,20,23H,4-5H2,1-3H3
InChIKeyYZPHDBGOVWZRFN-UHFFFAOYSA-N
XLogP4.60
TPSA98.13 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500502.08
LogP ≤ 54.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

4-[1-(4-Chlorophenyl)sulfonylpyrazol-3-yl]-3-methyl-5-methylsulfanylthiophene-2-carbonitrile
CID 2820236
5-chloro-N-[2-methyl-1-[2-(4-methylphenyl)pyrazol-3-yl]propyl]thiophene-2-sulfonamide
CID 11200695
5-chloro-N-[(1S)-2-methyl-1-[2-(4-methylphenyl)pyrazol-3-yl]propyl]thiophene-2-sulfonamide
CID 45481681
5-chloro-N-[2-methyl-1-(2-phenylpyrazol-3-yl)propyl]thiophene-2-sulfonamide
CID 11153660
5-chloro-N-[2-ethyl-1-[2-[4-(trifluoromethyl)phenyl]pyrazol-3-yl]butyl]thiophene-2-sulfonamide
CID 11156102
5-chloro-N-[(1R)-1-[2-(4-fluorophenyl)pyrazol-3-yl]-2-methylpropyl]thiophene-2-sulfonamide
CID 11200800
5-chloro-N-[2-ethyl-1-(2-phenylpyrazol-3-yl)butyl]-N-methylthiophene-2-sulfonamide
CID 11235968
5-chloro-N-[1-[2-(4-fluorophenyl)pyrazol-3-yl]-2-methylpropyl]thiophene-2-sulfonamide
CID 11281404
5-chloro-N-[2-ethyl-1-(2-phenylpyrazol-3-yl)butyl]thiophene-2-sulfonamide
CID 11327711
5-chloro-N-[2-methyl-1-[2-(3-methylphenyl)pyrazol-3-yl]propyl]thiophene-2-sulfonamide
CID 11384302
4,5-dichloro-N-[2-ethyl-1-(2-phenylpyrazol-3-yl)butyl]thiophene-2-sulfonamide
CID 11476626
5-chloro-N-[(1S)-1-[2-(4-fluorophenyl)pyrazol-3-yl]-2-methylpropyl]thiophene-2-sulfonamide
CID 11750314

Frequently Asked Questions

What is the IUPAC name of 5-chloro-N-[2-ethyl-1-[2-(4-methylphenyl)sulfonylpyrazol-3-yl]butyl]thiophene-2-sulfonamide?
The IUPAC name of 5-chloro-N-[2-ethyl-1-[2-(4-methylphenyl)sulfonylpyrazol-3-yl]butyl]thiophene-2-sulfonamide (CID 11214237) is 5-chloro-N-[2-ethyl-1-[2-(4-methylphenyl)sulfonylpyrazol-3-yl]butyl]thiophene-2-sulfonamide.
What is the SMILES notation for 5-chloro-N-[2-ethyl-1-[2-(4-methylphenyl)sulfonylpyrazol-3-yl]butyl]thiophene-2-sulfonamide?
The canonical SMILES for 5-chloro-N-[2-ethyl-1-[2-(4-methylphenyl)sulfonylpyrazol-3-yl]butyl]thiophene-2-sulfonamide is CCC(CC)C(NS(=O)(=O)c1ccc(Cl)s1)c1ccnn1S(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of 5-chloro-N-[2-ethyl-1-[2-(4-methylphenyl)sulfonylpyrazol-3-yl]butyl]thiophene-2-sulfonamide?
The InChIKey is YZPHDBGOVWZRFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24ClN3O4S3/c1-4-15(5-2)20(23-30(25,26)19-11-10-18(21)29-19)17-12-13-22-24(17)31(27,28)16-8-6-14(3)7-9-16/h6-13,15,20,23H,4-5H2,1-3H3.
What are the key properties of 5-chloro-N-[2-ethyl-1-[2-(4-methylphenyl)sulfonylpyrazol-3-yl]butyl]thiophene-2-sulfonamide?
5-chloro-N-[2-ethyl-1-[2-(4-methylphenyl)sulfonylpyrazol-3-yl]butyl]thiophene-2-sulfonamide has a molecular weight of 502.08 g/mol, XLogP of 4.60, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-N-[2-ethyl-1-[2-(4-methylphenyl)sulfonylpyrazol-3-yl]butyl]thiophene-2-sulfonamide is sourced from PubChem (CID 11214237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).