4,5-dichloro-N-[2-ethyl-1-(2-phenylpyrazol-3-yl)butyl]thiophene-2-sulfonamide

C19H21Cl2N3O2S2 — CID 11476626

IUPAC4,5-dichloro-N-[2-ethyl-1-(2-phenylpyrazol-3-yl)butyl]thiophene-2-sulfonamide
SMILESCCC(CC)C(NS(=O)(=O)c1cc(Cl)c(Cl)s1)c1ccnn1-c1ccccc1
InChIInChI=1S/C19H21Cl2N3O2S2/c1-3-13(4-2)18(23-28(25,26)17-12-15(20)19(21)27-17)16-10-11-22-24(16)14-8-6-5-7-9-14/h5-13,18,23H,3-4H2,1-2H3
InChIKeyMGWGKJQFLHRGES-UHFFFAOYSA-N
MW458.44 g/mol
LogP5.70
Rot. Bonds8

About 4,5-dichloro-N-[2-ethyl-1-(2-phenylpyrazol-3-yl)butyl]thiophene-2-sulfonamide

4,5-dichloro-N-[2-ethyl-1-(2-phenylpyrazol-3-yl)butyl]thiophene-2-sulfonamide (PubChem CID 11476626) has the molecular formula C19H21Cl2N3O2S2 and a molecular weight of 458.44 g/mol. Its IUPAC name is 4,5-dichloro-N-[2-ethyl-1-(2-phenylpyrazol-3-yl)butyl]thiophene-2-sulfonamide.

Molecular Properties

Compound Name4,5-dichloro-N-[2-ethyl-1-(2-phenylpyrazol-3-yl)butyl]thiophene-2-sulfonamide
PubChem CID11476626
Molecular FormulaC19H21Cl2N3O2S2
Molecular Weight458.44 g/mol
Exact Mass457.05
IUPAC Name4,5-dichloro-N-[2-ethyl-1-(2-phenylpyrazol-3-yl)butyl]thiophene-2-sulfonamide
SMILESCCC(CC)C(NS(=O)(=O)c1cc(Cl)c(Cl)s1)c1ccnn1-c1ccccc1
InChIInChI=1S/C19H21Cl2N3O2S2/c1-3-13(4-2)18(23-28(25,26)17-12-15(20)19(21)27-17)16-10-11-22-24(16)14-8-6-5-7-9-14/h5-13,18,23H,3-4H2,1-2H3
InChIKeyMGWGKJQFLHRGES-UHFFFAOYSA-N
XLogP5.70
TPSA63.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500458.44
LogP ≤ 55.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4,5-dichloro-N-[2-ethyl-1-(2-phenylpyrazol-3-yl)butyl]thiophene-2-sulfonamide?
The IUPAC name of 4,5-dichloro-N-[2-ethyl-1-(2-phenylpyrazol-3-yl)butyl]thiophene-2-sulfonamide (CID 11476626) is 4,5-dichloro-N-[2-ethyl-1-(2-phenylpyrazol-3-yl)butyl]thiophene-2-sulfonamide.
What is the SMILES notation for 4,5-dichloro-N-[2-ethyl-1-(2-phenylpyrazol-3-yl)butyl]thiophene-2-sulfonamide?
The canonical SMILES for 4,5-dichloro-N-[2-ethyl-1-(2-phenylpyrazol-3-yl)butyl]thiophene-2-sulfonamide is CCC(CC)C(NS(=O)(=O)c1cc(Cl)c(Cl)s1)c1ccnn1-c1ccccc1.
What is the InChIKey of 4,5-dichloro-N-[2-ethyl-1-(2-phenylpyrazol-3-yl)butyl]thiophene-2-sulfonamide?
The InChIKey is MGWGKJQFLHRGES-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21Cl2N3O2S2/c1-3-13(4-2)18(23-28(25,26)17-12-15(20)19(21)27-17)16-10-11-22-24(16)14-8-6-5-7-9-14/h5-13,18,23H,3-4H2,1-2H3.
What are the key properties of 4,5-dichloro-N-[2-ethyl-1-(2-phenylpyrazol-3-yl)butyl]thiophene-2-sulfonamide?
4,5-dichloro-N-[2-ethyl-1-(2-phenylpyrazol-3-yl)butyl]thiophene-2-sulfonamide has a molecular weight of 458.44 g/mol, XLogP of 5.70, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5-dichloro-N-[2-ethyl-1-(2-phenylpyrazol-3-yl)butyl]thiophene-2-sulfonamide is sourced from PubChem (CID 11476626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).