4-fluoro-N-(3-phenylpropyl)-N-(2-piperazin-1-ylsulfonylethyl)benzenesulfonamide

C21H28FN3O4S2 — CID 20971419

IUPAC4-fluoro-N-(3-phenylpropyl)-N-(2-piperazin-1-ylsulfonylethyl)benzenesulfonamide
SMILESO=S(=O)(CCN(CCCc1ccccc1)S(=O)(=O)c1ccc(F)cc1)N1CCNCC1
InChIInChI=1S/C21H28FN3O4S2/c22-20-8-10-21(11-9-20)31(28,29)25(14-4-7-19-5-2-1-3-6-19)17-18-30(26,27)24-15-12-23-13-16-24/h1-3,5-6,8-11,23H,4,7,12-18H2
InChIKeyDVUCEBKZGJZBBK-UHFFFAOYSA-N
MW469.60 g/mol
LogP1.68
Rot. Bonds10

About 4-fluoro-N-(3-phenylpropyl)-N-(2-piperazin-1-ylsulfonylethyl)benzenesulfonamide

4-fluoro-N-(3-phenylpropyl)-N-(2-piperazin-1-ylsulfonylethyl)benzenesulfonamide (PubChem CID 20971419) has the molecular formula C21H28FN3O4S2 and a molecular weight of 469.60 g/mol. Its IUPAC name is 4-fluoro-N-(3-phenylpropyl)-N-(2-piperazin-1-ylsulfonylethyl)benzenesulfonamide.

Molecular Properties

Compound Name4-fluoro-N-(3-phenylpropyl)-N-(2-piperazin-1-ylsulfonylethyl)benzenesulfonamide
PubChem CID20971419
Molecular FormulaC21H28FN3O4S2
Molecular Weight469.60 g/mol
Exact Mass469.15
IUPAC Name4-fluoro-N-(3-phenylpropyl)-N-(2-piperazin-1-ylsulfonylethyl)benzenesulfonamide
SMILESO=S(=O)(CCN(CCCc1ccccc1)S(=O)(=O)c1ccc(F)cc1)N1CCNCC1
InChIInChI=1S/C21H28FN3O4S2/c22-20-8-10-21(11-9-20)31(28,29)25(14-4-7-19-5-2-1-3-6-19)17-18-30(26,27)24-15-12-23-13-16-24/h1-3,5-6,8-11,23H,4,7,12-18H2
InChIKeyDVUCEBKZGJZBBK-UHFFFAOYSA-N
XLogP1.68
TPSA86.79 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.60
LogP ≤ 51.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-fluoro-N-(3-phenylpropyl)-N-(2-piperazin-1-ylsulfonylethyl)benzenesulfonamide?
The IUPAC name of 4-fluoro-N-(3-phenylpropyl)-N-(2-piperazin-1-ylsulfonylethyl)benzenesulfonamide (CID 20971419) is 4-fluoro-N-(3-phenylpropyl)-N-(2-piperazin-1-ylsulfonylethyl)benzenesulfonamide.
What is the SMILES notation for 4-fluoro-N-(3-phenylpropyl)-N-(2-piperazin-1-ylsulfonylethyl)benzenesulfonamide?
The canonical SMILES for 4-fluoro-N-(3-phenylpropyl)-N-(2-piperazin-1-ylsulfonylethyl)benzenesulfonamide is O=S(=O)(CCN(CCCc1ccccc1)S(=O)(=O)c1ccc(F)cc1)N1CCNCC1.
What is the InChIKey of 4-fluoro-N-(3-phenylpropyl)-N-(2-piperazin-1-ylsulfonylethyl)benzenesulfonamide?
The InChIKey is DVUCEBKZGJZBBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28FN3O4S2/c22-20-8-10-21(11-9-20)31(28,29)25(14-4-7-19-5-2-1-3-6-19)17-18-30(26,27)24-15-12-23-13-16-24/h1-3,5-6,8-11,23H,4,7,12-18H2.
What are the key properties of 4-fluoro-N-(3-phenylpropyl)-N-(2-piperazin-1-ylsulfonylethyl)benzenesulfonamide?
4-fluoro-N-(3-phenylpropyl)-N-(2-piperazin-1-ylsulfonylethyl)benzenesulfonamide has a molecular weight of 469.60 g/mol, XLogP of 1.68, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-N-(3-phenylpropyl)-N-(2-piperazin-1-ylsulfonylethyl)benzenesulfonamide is sourced from PubChem (CID 20971419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).