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

C27H31N3O3S2 — CID 56680215

IUPACN-[2-[3-(3-methoxyphenyl)-5-thiophen-2-yl-1H-pyrazol-4-yl]ethyl]-4-pentylbenzenesulfonamide
SMILESCCCCCc1ccc(S(=O)(=O)NCCc2c(-c3cccc(OC)c3)n[nH]c2-c2cccs2)cc1
InChIInChI=1S/C27H31N3O3S2/c1-3-4-5-8-20-12-14-23(15-13-20)35(31,32)28-17-16-24-26(21-9-6-10-22(19-21)33-2)29-30-27(24)25-11-7-18-34-25/h6-7,9-15,18-19,28H,3-5,8,16-17H2,1-2H3,(H,29,30)
InChIKeyFDOBTLVKJAHQEM-UHFFFAOYSA-N
MW509.70 g/mol
LogP6.07
Rot. Bonds12

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

N-[2-[3-(3-methoxyphenyl)-5-thiophen-2-yl-1H-pyrazol-4-yl]ethyl]-4-pentylbenzenesulfonamide (PubChem CID 56680215) has the molecular formula C27H31N3O3S2 and a molecular weight of 509.70 g/mol. Its IUPAC name is N-[2-[3-(3-methoxyphenyl)-5-thiophen-2-yl-1H-pyrazol-4-yl]ethyl]-4-pentylbenzenesulfonamide.

Molecular Properties

Compound NameN-[2-[3-(3-methoxyphenyl)-5-thiophen-2-yl-1H-pyrazol-4-yl]ethyl]-4-pentylbenzenesulfonamide
PubChem CID56680215
Molecular FormulaC27H31N3O3S2
Molecular Weight509.70 g/mol
Exact Mass509.18
IUPAC NameN-[2-[3-(3-methoxyphenyl)-5-thiophen-2-yl-1H-pyrazol-4-yl]ethyl]-4-pentylbenzenesulfonamide
SMILESCCCCCc1ccc(S(=O)(=O)NCCc2c(-c3cccc(OC)c3)n[nH]c2-c2cccs2)cc1
InChIInChI=1S/C27H31N3O3S2/c1-3-4-5-8-20-12-14-23(15-13-20)35(31,32)28-17-16-24-26(21-9-6-10-22(19-21)33-2)29-30-27(24)25-11-7-18-34-25/h6-7,9-15,18-19,28H,3-5,8,16-17H2,1-2H3,(H,29,30)
InChIKeyFDOBTLVKJAHQEM-UHFFFAOYSA-N
XLogP6.07
TPSA84.08 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500509.70
LogP ≤ 56.07
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-(3-methoxyphenyl)-5-thiophen-2-yl-1H-pyrazol-4-yl]ethyl]-4-pentylbenzenesulfonamide?
The IUPAC name of N-[2-[3-(3-methoxyphenyl)-5-thiophen-2-yl-1H-pyrazol-4-yl]ethyl]-4-pentylbenzenesulfonamide (CID 56680215) is N-[2-[3-(3-methoxyphenyl)-5-thiophen-2-yl-1H-pyrazol-4-yl]ethyl]-4-pentylbenzenesulfonamide.
What is the SMILES notation for N-[2-[3-(3-methoxyphenyl)-5-thiophen-2-yl-1H-pyrazol-4-yl]ethyl]-4-pentylbenzenesulfonamide?
The canonical SMILES for N-[2-[3-(3-methoxyphenyl)-5-thiophen-2-yl-1H-pyrazol-4-yl]ethyl]-4-pentylbenzenesulfonamide is CCCCCc1ccc(S(=O)(=O)NCCc2c(-c3cccc(OC)c3)n[nH]c2-c2cccs2)cc1.
What is the InChIKey of N-[2-[3-(3-methoxyphenyl)-5-thiophen-2-yl-1H-pyrazol-4-yl]ethyl]-4-pentylbenzenesulfonamide?
The InChIKey is FDOBTLVKJAHQEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31N3O3S2/c1-3-4-5-8-20-12-14-23(15-13-20)35(31,32)28-17-16-24-26(21-9-6-10-22(19-21)33-2)29-30-27(24)25-11-7-18-34-25/h6-7,9-15,18-19,28H,3-5,8,16-17H2,1-2H3,(H,29,30).
What are the key properties of N-[2-[3-(3-methoxyphenyl)-5-thiophen-2-yl-1H-pyrazol-4-yl]ethyl]-4-pentylbenzenesulfonamide?
N-[2-[3-(3-methoxyphenyl)-5-thiophen-2-yl-1H-pyrazol-4-yl]ethyl]-4-pentylbenzenesulfonamide has a molecular weight of 509.70 g/mol, XLogP of 6.07, 12 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[3-(3-methoxyphenyl)-5-thiophen-2-yl-1H-pyrazol-4-yl]ethyl]-4-pentylbenzenesulfonamide is sourced from PubChem (CID 56680215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).