4-butyl-N-[1-(4-butylphenyl)-3-thiophen-2-ylpyrazol-5-yl]benzenesulfonamide

C27H31N3O2S2 — CID 67173912

IUPAC4-butyl-N-[1-(4-butylphenyl)-3-thiophen-2-ylpyrazol-5-yl]benzenesulfonamide
SMILESCCCCc1ccc(-n2nc(-c3cccs3)cc2NS(=O)(=O)c2ccc(CCCC)cc2)cc1
InChIInChI=1S/C27H31N3O2S2/c1-3-5-8-21-11-15-23(16-12-21)30-27(20-25(28-30)26-10-7-19-33-26)29-34(31,32)24-17-13-22(14-18-24)9-6-4-2/h7,10-20,29H,3-6,8-9H2,1-2H3
InChIKeyXPZQCYWHVXVVLU-UHFFFAOYSA-N
MW493.70 g/mol
LogP7.09
Rot. Bonds11

About 4-butyl-N-[1-(4-butylphenyl)-3-thiophen-2-ylpyrazol-5-yl]benzenesulfonamide

4-butyl-N-[1-(4-butylphenyl)-3-thiophen-2-ylpyrazol-5-yl]benzenesulfonamide (PubChem CID 67173912) has the molecular formula C27H31N3O2S2 and a molecular weight of 493.70 g/mol. Its IUPAC name is 4-butyl-N-[1-(4-butylphenyl)-3-thiophen-2-ylpyrazol-5-yl]benzenesulfonamide.

Molecular Properties

Compound Name4-butyl-N-[1-(4-butylphenyl)-3-thiophen-2-ylpyrazol-5-yl]benzenesulfonamide
PubChem CID67173912
Molecular FormulaC27H31N3O2S2
Molecular Weight493.70 g/mol
Exact Mass493.19
IUPAC Name4-butyl-N-[1-(4-butylphenyl)-3-thiophen-2-ylpyrazol-5-yl]benzenesulfonamide
SMILESCCCCc1ccc(-n2nc(-c3cccs3)cc2NS(=O)(=O)c2ccc(CCCC)cc2)cc1
InChIInChI=1S/C27H31N3O2S2/c1-3-5-8-21-11-15-23(16-12-21)30-27(20-25(28-30)26-10-7-19-33-26)29-34(31,32)24-17-13-22(14-18-24)9-6-4-2/h7,10-20,29H,3-6,8-9H2,1-2H3
InChIKeyXPZQCYWHVXVVLU-UHFFFAOYSA-N
XLogP7.09
TPSA63.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500493.70
LogP ≤ 57.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-butyl-N-[1-(4-butylphenyl)-3-thiophen-2-ylpyrazol-5-yl]benzenesulfonamide?
The IUPAC name of 4-butyl-N-[1-(4-butylphenyl)-3-thiophen-2-ylpyrazol-5-yl]benzenesulfonamide (CID 67173912) is 4-butyl-N-[1-(4-butylphenyl)-3-thiophen-2-ylpyrazol-5-yl]benzenesulfonamide.
What is the SMILES notation for 4-butyl-N-[1-(4-butylphenyl)-3-thiophen-2-ylpyrazol-5-yl]benzenesulfonamide?
The canonical SMILES for 4-butyl-N-[1-(4-butylphenyl)-3-thiophen-2-ylpyrazol-5-yl]benzenesulfonamide is CCCCc1ccc(-n2nc(-c3cccs3)cc2NS(=O)(=O)c2ccc(CCCC)cc2)cc1.
What is the InChIKey of 4-butyl-N-[1-(4-butylphenyl)-3-thiophen-2-ylpyrazol-5-yl]benzenesulfonamide?
The InChIKey is XPZQCYWHVXVVLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31N3O2S2/c1-3-5-8-21-11-15-23(16-12-21)30-27(20-25(28-30)26-10-7-19-33-26)29-34(31,32)24-17-13-22(14-18-24)9-6-4-2/h7,10-20,29H,3-6,8-9H2,1-2H3.
What are the key properties of 4-butyl-N-[1-(4-butylphenyl)-3-thiophen-2-ylpyrazol-5-yl]benzenesulfonamide?
4-butyl-N-[1-(4-butylphenyl)-3-thiophen-2-ylpyrazol-5-yl]benzenesulfonamide has a molecular weight of 493.70 g/mol, XLogP of 7.09, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-butyl-N-[1-(4-butylphenyl)-3-thiophen-2-ylpyrazol-5-yl]benzenesulfonamide is sourced from PubChem (CID 67173912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).