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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Related Compounds

4-chloro-N-(3-phenylpropyl)-N-(2-piperazin-1-ylsulfonylethyl)benzenesulfonamide
CID 20971418
4-fluoro-N-(3-methylbutyl)-N-(2-piperazin-1-ylsulfonylethyl)benzenesulfonamide
CID 20971322
4-bromo-N-butyl-N-(2-piperazin-1-ylsulfonylethyl)benzenesulfonamide;2,2,2-trifluoroacetic acid
CID 146061770
N-[(4-fluorophenyl)methyl]-N-(2-piperazin-1-ylsulfonylethyl)-5,6,7,8-tetrahydronaphthalene-2-sulfonamide
CID 20971380
N-ethyl-4-methyl-N-(2-piperazin-1-ylsulfonylethyl)benzenesulfonamide;2,2,2-trifluoroacetic acid
CID 146061729
4-methoxy-N-(2-methoxyethyl)-N-(2-piperazin-1-ylsulfonylethyl)benzenesulfonamide
CID 20971352
4-bromo-N-(3-methylbutyl)-N-(2-piperazin-1-ylsulfonylethyl)benzenesulfonamide;2,2,2-trifluoroacetic acid
CID 146061723
4-ethoxy-N-(2-oxo-2-piperazin-1-ylethyl)-N-(3-phenylpropyl)benzenesulfonamide
CID 50788403
4-(2-methylpropyl)-N-(2-oxo-2-piperazin-1-ylethyl)-N-(3-phenylpropyl)benzenesulfonamide;2,2,2-trifluoroacetic acid
CID 146065370
2-fluoro-N-[(4-fluorophenyl)methyl]-N-(2-piperazin-1-ylsulfonylethyl)benzamide;2,2,2-trifluoroacetic acid
CID 146061605
3,4-dimethyl-N-(2-phenylpropyl)-N-(2-piperazin-1-ylsulfonylethyl)benzenesulfonamide
CID 20971388
4-methoxy-N-[3-(2-oxopyrrolidin-1-yl)propyl]-N-(2-piperazin-1-ylsulfonylethyl)benzenesulfonamide;2,2,2-trifluoroacetic acid
CID 146061694

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).