3-(4-bromophenyl)sulfonyl-N-[2-[4-(2-fluorophenyl)piperazin-1-yl]ethyl]propanamide

C21H25BrFN3O3S — CID 15997966

IUPAC3-(4-bromophenyl)sulfonyl-N-[2-[4-(2-fluorophenyl)piperazin-1-yl]ethyl]propanamide
SMILESO=C(CCS(=O)(=O)c1ccc(Br)cc1)NCCN1CCN(c2ccccc2F)CC1
InChIInChI=1S/C21H25BrFN3O3S/c22-17-5-7-18(8-6-17)30(28,29)16-9-21(27)24-10-11-25-12-14-26(15-13-25)20-4-2-1-3-19(20)23/h1-8H,9-16H2,(H,24,27)
InChIKeyXJFIDZYRAKXFRP-UHFFFAOYSA-N
MW498.42 g/mol
LogP2.69
Rot. Bonds8

About 3-(4-bromophenyl)sulfonyl-N-[2-[4-(2-fluorophenyl)piperazin-1-yl]ethyl]propanamide

3-(4-bromophenyl)sulfonyl-N-[2-[4-(2-fluorophenyl)piperazin-1-yl]ethyl]propanamide (PubChem CID 15997966) has the molecular formula C21H25BrFN3O3S and a molecular weight of 498.42 g/mol. Its IUPAC name is 3-(4-bromophenyl)sulfonyl-N-[2-[4-(2-fluorophenyl)piperazin-1-yl]ethyl]propanamide.

Molecular Properties

Compound Name3-(4-bromophenyl)sulfonyl-N-[2-[4-(2-fluorophenyl)piperazin-1-yl]ethyl]propanamide
PubChem CID15997966
Molecular FormulaC21H25BrFN3O3S
Molecular Weight498.42 g/mol
Exact Mass497.08
IUPAC Name3-(4-bromophenyl)sulfonyl-N-[2-[4-(2-fluorophenyl)piperazin-1-yl]ethyl]propanamide
SMILESO=C(CCS(=O)(=O)c1ccc(Br)cc1)NCCN1CCN(c2ccccc2F)CC1
InChIInChI=1S/C21H25BrFN3O3S/c22-17-5-7-18(8-6-17)30(28,29)16-9-21(27)24-10-11-25-12-14-26(15-13-25)20-4-2-1-3-19(20)23/h1-8H,9-16H2,(H,24,27)
InChIKeyXJFIDZYRAKXFRP-UHFFFAOYSA-N
XLogP2.69
TPSA69.72 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.42
LogP ≤ 52.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-(4-bromophenyl)sulfonyl-N-[2-[4-(2-fluorophenyl)piperazin-1-yl]ethyl]propanamide?
The IUPAC name of 3-(4-bromophenyl)sulfonyl-N-[2-[4-(2-fluorophenyl)piperazin-1-yl]ethyl]propanamide (CID 15997966) is 3-(4-bromophenyl)sulfonyl-N-[2-[4-(2-fluorophenyl)piperazin-1-yl]ethyl]propanamide.
What is the SMILES notation for 3-(4-bromophenyl)sulfonyl-N-[2-[4-(2-fluorophenyl)piperazin-1-yl]ethyl]propanamide?
The canonical SMILES for 3-(4-bromophenyl)sulfonyl-N-[2-[4-(2-fluorophenyl)piperazin-1-yl]ethyl]propanamide is O=C(CCS(=O)(=O)c1ccc(Br)cc1)NCCN1CCN(c2ccccc2F)CC1.
What is the InChIKey of 3-(4-bromophenyl)sulfonyl-N-[2-[4-(2-fluorophenyl)piperazin-1-yl]ethyl]propanamide?
The InChIKey is XJFIDZYRAKXFRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25BrFN3O3S/c22-17-5-7-18(8-6-17)30(28,29)16-9-21(27)24-10-11-25-12-14-26(15-13-25)20-4-2-1-3-19(20)23/h1-8H,9-16H2,(H,24,27).
What are the key properties of 3-(4-bromophenyl)sulfonyl-N-[2-[4-(2-fluorophenyl)piperazin-1-yl]ethyl]propanamide?
3-(4-bromophenyl)sulfonyl-N-[2-[4-(2-fluorophenyl)piperazin-1-yl]ethyl]propanamide has a molecular weight of 498.42 g/mol, XLogP of 2.69, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-bromophenyl)sulfonyl-N-[2-[4-(2-fluorophenyl)piperazin-1-yl]ethyl]propanamide is sourced from PubChem (CID 15997966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).