N-[2-(3,5-dithiophen-2-yl-1H-pyrazol-4-yl)ethyl]-4-pentylbenzenesulfonamide

C24H27N3O2S3 — CID 56663203

IUPACN-[2-(3,5-dithiophen-2-yl-1H-pyrazol-4-yl)ethyl]-4-pentylbenzenesulfonamide
SMILESCCCCCc1ccc(S(=O)(=O)NCCc2c(-c3cccs3)n[nH]c2-c2cccs2)cc1
InChIInChI=1S/C24H27N3O2S3/c1-2-3-4-7-18-10-12-19(13-11-18)32(28,29)25-15-14-20-23(21-8-5-16-30-21)26-27-24(20)22-9-6-17-31-22/h5-6,8-13,16-17,25H,2-4,7,14-15H2,1H3,(H,26,27)
InChIKeyLECPGRBMDCKPOH-UHFFFAOYSA-N
MW485.70 g/mol
LogP6.12
Rot. Bonds11

About N-[2-(3,5-dithiophen-2-yl-1H-pyrazol-4-yl)ethyl]-4-pentylbenzenesulfonamide

N-[2-(3,5-dithiophen-2-yl-1H-pyrazol-4-yl)ethyl]-4-pentylbenzenesulfonamide (PubChem CID 56663203) has the molecular formula C24H27N3O2S3 and a molecular weight of 485.70 g/mol. Its IUPAC name is N-[2-(3,5-dithiophen-2-yl-1H-pyrazol-4-yl)ethyl]-4-pentylbenzenesulfonamide.

Molecular Properties

Compound NameN-[2-(3,5-dithiophen-2-yl-1H-pyrazol-4-yl)ethyl]-4-pentylbenzenesulfonamide
PubChem CID56663203
Molecular FormulaC24H27N3O2S3
Molecular Weight485.70 g/mol
Exact Mass485.13
IUPAC NameN-[2-(3,5-dithiophen-2-yl-1H-pyrazol-4-yl)ethyl]-4-pentylbenzenesulfonamide
SMILESCCCCCc1ccc(S(=O)(=O)NCCc2c(-c3cccs3)n[nH]c2-c2cccs2)cc1
InChIInChI=1S/C24H27N3O2S3/c1-2-3-4-7-18-10-12-19(13-11-18)32(28,29)25-15-14-20-23(21-8-5-16-30-21)26-27-24(20)22-9-6-17-31-22/h5-6,8-13,16-17,25H,2-4,7,14-15H2,1H3,(H,26,27)
InChIKeyLECPGRBMDCKPOH-UHFFFAOYSA-N
XLogP6.12
TPSA74.85 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500485.70
LogP ≤ 56.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[2-(3,5-dithiophen-2-yl-1H-pyrazol-4-yl)ethyl]-4-pentylbenzenesulfonamide?
The IUPAC name of N-[2-(3,5-dithiophen-2-yl-1H-pyrazol-4-yl)ethyl]-4-pentylbenzenesulfonamide (CID 56663203) is N-[2-(3,5-dithiophen-2-yl-1H-pyrazol-4-yl)ethyl]-4-pentylbenzenesulfonamide.
What is the SMILES notation for N-[2-(3,5-dithiophen-2-yl-1H-pyrazol-4-yl)ethyl]-4-pentylbenzenesulfonamide?
The canonical SMILES for N-[2-(3,5-dithiophen-2-yl-1H-pyrazol-4-yl)ethyl]-4-pentylbenzenesulfonamide is CCCCCc1ccc(S(=O)(=O)NCCc2c(-c3cccs3)n[nH]c2-c2cccs2)cc1.
What is the InChIKey of N-[2-(3,5-dithiophen-2-yl-1H-pyrazol-4-yl)ethyl]-4-pentylbenzenesulfonamide?
The InChIKey is LECPGRBMDCKPOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27N3O2S3/c1-2-3-4-7-18-10-12-19(13-11-18)32(28,29)25-15-14-20-23(21-8-5-16-30-21)26-27-24(20)22-9-6-17-31-22/h5-6,8-13,16-17,25H,2-4,7,14-15H2,1H3,(H,26,27).
What are the key properties of N-[2-(3,5-dithiophen-2-yl-1H-pyrazol-4-yl)ethyl]-4-pentylbenzenesulfonamide?
N-[2-(3,5-dithiophen-2-yl-1H-pyrazol-4-yl)ethyl]-4-pentylbenzenesulfonamide has a molecular weight of 485.70 g/mol, XLogP of 6.12, 11 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(3,5-dithiophen-2-yl-1H-pyrazol-4-yl)ethyl]-4-pentylbenzenesulfonamide is sourced from PubChem (CID 56663203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).