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

C20H24BrN3O2S2 — CID 11431622

IUPAC5-bromo-N-[2-ethyl-1-(2-phenylpyrazol-3-yl)butyl]-N-methylthiophene-2-sulfonamide
SMILESCCC(CC)C(c1ccnn1-c1ccccc1)N(C)S(=O)(=O)c1ccc(Br)s1
InChIInChI=1S/C20H24BrN3O2S2/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
InChIKeyQXCMHNSNDUJJHI-UHFFFAOYSA-N
MW482.47 g/mol
LogP5.49
Rot. Bonds8

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

5-bromo-N-[2-ethyl-1-(2-phenylpyrazol-3-yl)butyl]-N-methylthiophene-2-sulfonamide (PubChem CID 11431622) has the molecular formula C20H24BrN3O2S2 and a molecular weight of 482.47 g/mol. Its IUPAC name is 5-bromo-N-[2-ethyl-1-(2-phenylpyrazol-3-yl)butyl]-N-methylthiophene-2-sulfonamide.

Molecular Properties

Compound Name5-bromo-N-[2-ethyl-1-(2-phenylpyrazol-3-yl)butyl]-N-methylthiophene-2-sulfonamide
PubChem CID11431622
Molecular FormulaC20H24BrN3O2S2
Molecular Weight482.47 g/mol
Exact Mass481.05
IUPAC Name5-bromo-N-[2-ethyl-1-(2-phenylpyrazol-3-yl)butyl]-N-methylthiophene-2-sulfonamide
SMILESCCC(CC)C(c1ccnn1-c1ccccc1)N(C)S(=O)(=O)c1ccc(Br)s1
InChIInChI=1S/C20H24BrN3O2S2/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
InChIKeyQXCMHNSNDUJJHI-UHFFFAOYSA-N
XLogP5.49
TPSA55.20 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500482.47
LogP ≤ 55.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

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-[1-(3-Bromophenyl)triazol-4-yl]thiophene-2-sulfonamide
CID 71770915
5-chloro-N-[2-methyl-1-(2-phenylpyrazol-3-yl)propyl]thiophene-2-sulfonamide
CID 11153660
5-chloro-N-[2-ethyl-1-(2-phenylpyrazol-3-yl)butyl]-N-methylthiophene-2-sulfonamide
CID 11235968
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-bromo-N-[2-ethyl-1-(2-phenylpyrazol-3-yl)butyl]thiophene-2-sulfonamide
CID 11751713
3-methyl-N-{1-[5-methyl-1-(2-methylphenyl)-1H-pyrazol-4-yl]ethyl}-2-thiophenesulfonamide
CID 24816641
5-chloro-N-[(1R)-2-methyl-1-[2-(4-methylphenyl)pyrazol-3-yl]propyl]thiophene-2-sulfonamide
CID 45481677
2-[5-(4-Bromo-3,5-dimethylpyrazol-1-yl)sulfonylthiophen-2-yl]pyridine
CID 2820405

Frequently Asked Questions

What is the IUPAC name of 5-bromo-N-[2-ethyl-1-(2-phenylpyrazol-3-yl)butyl]-N-methylthiophene-2-sulfonamide?
The IUPAC name of 5-bromo-N-[2-ethyl-1-(2-phenylpyrazol-3-yl)butyl]-N-methylthiophene-2-sulfonamide (CID 11431622) is 5-bromo-N-[2-ethyl-1-(2-phenylpyrazol-3-yl)butyl]-N-methylthiophene-2-sulfonamide.
What is the SMILES notation for 5-bromo-N-[2-ethyl-1-(2-phenylpyrazol-3-yl)butyl]-N-methylthiophene-2-sulfonamide?
The canonical SMILES for 5-bromo-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(Br)s1.
What is the InChIKey of 5-bromo-N-[2-ethyl-1-(2-phenylpyrazol-3-yl)butyl]-N-methylthiophene-2-sulfonamide?
The InChIKey is QXCMHNSNDUJJHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24BrN3O2S2/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-bromo-N-[2-ethyl-1-(2-phenylpyrazol-3-yl)butyl]-N-methylthiophene-2-sulfonamide?
5-bromo-N-[2-ethyl-1-(2-phenylpyrazol-3-yl)butyl]-N-methylthiophene-2-sulfonamide has a molecular weight of 482.47 g/mol, XLogP of 5.49, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-N-[2-ethyl-1-(2-phenylpyrazol-3-yl)butyl]-N-methylthiophene-2-sulfonamide is sourced from PubChem (CID 11431622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).