2-[2-[4-[5-(4-chlorophenyl)-3,4-dihydropyrazol-2-yl]phenyl]sulfonylethoxy]-N,N-dimethylethanamine

C21H26ClN3O3S — CID 21115727

IUPAC2-[2-[4-[5-(4-chlorophenyl)-3,4-dihydropyrazol-2-yl]phenyl]sulfonylethoxy]-N,N-dimethylethanamine
SMILESCN(C)CCOCCS(=O)(=O)c1ccc(N2CCC(c3ccc(Cl)cc3)=N2)cc1
InChIInChI=1S/C21H26ClN3O3S/c1-24(2)13-14-28-15-16-29(26,27)20-9-7-19(8-10-20)25-12-11-21(23-25)17-3-5-18(22)6-4-17/h3-10H,11-16H2,1-2H3
InChIKeyOKLQMPFASOHRNX-UHFFFAOYSA-N
MW435.98 g/mol
LogP3.31
Rot. Bonds9

About 2-[2-[4-[5-(4-chlorophenyl)-3,4-dihydropyrazol-2-yl]phenyl]sulfonylethoxy]-N,N-dimethylethanamine

2-[2-[4-[5-(4-chlorophenyl)-3,4-dihydropyrazol-2-yl]phenyl]sulfonylethoxy]-N,N-dimethylethanamine (PubChem CID 21115727) has the molecular formula C21H26ClN3O3S and a molecular weight of 435.98 g/mol. Its IUPAC name is 2-[2-[4-[5-(4-chlorophenyl)-3,4-dihydropyrazol-2-yl]phenyl]sulfonylethoxy]-N,N-dimethylethanamine.

Molecular Properties

Compound Name2-[2-[4-[5-(4-chlorophenyl)-3,4-dihydropyrazol-2-yl]phenyl]sulfonylethoxy]-N,N-dimethylethanamine
PubChem CID21115727
Molecular FormulaC21H26ClN3O3S
Molecular Weight435.98 g/mol
Exact Mass435.14
IUPAC Name2-[2-[4-[5-(4-chlorophenyl)-3,4-dihydropyrazol-2-yl]phenyl]sulfonylethoxy]-N,N-dimethylethanamine
SMILESCN(C)CCOCCS(=O)(=O)c1ccc(N2CCC(c3ccc(Cl)cc3)=N2)cc1
InChIInChI=1S/C21H26ClN3O3S/c1-24(2)13-14-28-15-16-29(26,27)20-9-7-19(8-10-20)25-12-11-21(23-25)17-3-5-18(22)6-4-17/h3-10H,11-16H2,1-2H3
InChIKeyOKLQMPFASOHRNX-UHFFFAOYSA-N
XLogP3.31
TPSA62.21 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.98
LogP ≤ 53.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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 2-[2-[4-[5-(4-chlorophenyl)-3,4-dihydropyrazol-2-yl]phenyl]sulfonylethoxy]-N,N-dimethylethanamine?
The IUPAC name of 2-[2-[4-[5-(4-chlorophenyl)-3,4-dihydropyrazol-2-yl]phenyl]sulfonylethoxy]-N,N-dimethylethanamine (CID 21115727) is 2-[2-[4-[5-(4-chlorophenyl)-3,4-dihydropyrazol-2-yl]phenyl]sulfonylethoxy]-N,N-dimethylethanamine.
What is the SMILES notation for 2-[2-[4-[5-(4-chlorophenyl)-3,4-dihydropyrazol-2-yl]phenyl]sulfonylethoxy]-N,N-dimethylethanamine?
The canonical SMILES for 2-[2-[4-[5-(4-chlorophenyl)-3,4-dihydropyrazol-2-yl]phenyl]sulfonylethoxy]-N,N-dimethylethanamine is CN(C)CCOCCS(=O)(=O)c1ccc(N2CCC(c3ccc(Cl)cc3)=N2)cc1.
What is the InChIKey of 2-[2-[4-[5-(4-chlorophenyl)-3,4-dihydropyrazol-2-yl]phenyl]sulfonylethoxy]-N,N-dimethylethanamine?
The InChIKey is OKLQMPFASOHRNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26ClN3O3S/c1-24(2)13-14-28-15-16-29(26,27)20-9-7-19(8-10-20)25-12-11-21(23-25)17-3-5-18(22)6-4-17/h3-10H,11-16H2,1-2H3.
What are the key properties of 2-[2-[4-[5-(4-chlorophenyl)-3,4-dihydropyrazol-2-yl]phenyl]sulfonylethoxy]-N,N-dimethylethanamine?
2-[2-[4-[5-(4-chlorophenyl)-3,4-dihydropyrazol-2-yl]phenyl]sulfonylethoxy]-N,N-dimethylethanamine has a molecular weight of 435.98 g/mol, XLogP of 3.31, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[4-[5-(4-chlorophenyl)-3,4-dihydropyrazol-2-yl]phenyl]sulfonylethoxy]-N,N-dimethylethanamine is sourced from PubChem (CID 21115727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).