2-[4-[3-(4-fluorophenoxy)propylsulfonyl]piperazin-1-yl]pyrimidine

C17H21FN4O3S — CID 16884387

IUPAC2-[4-[3-(4-fluorophenoxy)propylsulfonyl]piperazin-1-yl]pyrimidine
SMILESO=S(=O)(CCCOc1ccc(F)cc1)N1CCN(c2ncccn2)CC1
InChIInChI=1S/C17H21FN4O3S/c18-15-3-5-16(6-4-15)25-13-2-14-26(23,24)22-11-9-21(10-12-22)17-19-7-1-8-20-17/h1,3-8H,2,9-14H2
InChIKeyYJWVHVAOZXURKJ-UHFFFAOYSA-N
MW380.45 g/mol
LogP1.54
Rot. Bonds7

About 2-[4-[3-(4-fluorophenoxy)propylsulfonyl]piperazin-1-yl]pyrimidine

2-[4-[3-(4-fluorophenoxy)propylsulfonyl]piperazin-1-yl]pyrimidine (PubChem CID 16884387) has the molecular formula C17H21FN4O3S and a molecular weight of 380.45 g/mol. Its IUPAC name is 2-[4-[3-(4-fluorophenoxy)propylsulfonyl]piperazin-1-yl]pyrimidine.

Molecular Properties

Compound Name2-[4-[3-(4-fluorophenoxy)propylsulfonyl]piperazin-1-yl]pyrimidine
PubChem CID16884387
Molecular FormulaC17H21FN4O3S
Molecular Weight380.45 g/mol
Exact Mass380.13
IUPAC Name2-[4-[3-(4-fluorophenoxy)propylsulfonyl]piperazin-1-yl]pyrimidine
SMILESO=S(=O)(CCCOc1ccc(F)cc1)N1CCN(c2ncccn2)CC1
InChIInChI=1S/C17H21FN4O3S/c18-15-3-5-16(6-4-15)25-13-2-14-26(23,24)22-11-9-21(10-12-22)17-19-7-1-8-20-17/h1,3-8H,2,9-14H2
InChIKeyYJWVHVAOZXURKJ-UHFFFAOYSA-N
XLogP1.54
TPSA75.63 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.45
LogP ≤ 51.54
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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Related Compounds

Sodium [3-(2-methoxyethoxy)benzene-1-sulfonyl](pyrimidin-2-yl)azanide
CID 23691021
2-{[4-(2-Fluorophenoxy)butyl]thio}pyrimidine
CID 2200018
2-{[2-(2-Phenoxyethoxy)ethyl]thio}pyrimidine
CID 2935739
2-[4-(3,4-Dimethoxy-benzenesulfonyl)-piperazin-1-yl]-pyrimidine
CID 3159096
4-ethoxy-N-[3-oxo-3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]benzenesulfonamide
CID 9115821
2-[4-[3-(4-Fluorophenoxy)propyl]piperazin-1-yl]pyrimidine
CID 57396484
2-{4-[(4-Ethoxyphenyl)sulfonyl]-1-piperazinyl}pyrimidine
CID 6469507
2-Phenoxy-1-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone
CID 2707490
2-(4-Fluorophenoxy)-1-(4-pyrimidin-2-ylpiperazinyl)propan-1-one
CID 16277170
5-Fluoro-2-{4-[3-(4-fluoro-phenoxy)-propyl]-piperazin-1-yl}-pyrimidine
CID 20068655
2-{4-[(2,5-Dimethoxyphenyl)sulfonyl]piperazino}pyrimidine
CID 3741741
1-Phenoxy-3-[4-(2-pyrimidinyl)piperazino]-2-propanol
CID 3766043

Frequently Asked Questions

What is the IUPAC name of 2-[4-[3-(4-fluorophenoxy)propylsulfonyl]piperazin-1-yl]pyrimidine?
The IUPAC name of 2-[4-[3-(4-fluorophenoxy)propylsulfonyl]piperazin-1-yl]pyrimidine (CID 16884387) is 2-[4-[3-(4-fluorophenoxy)propylsulfonyl]piperazin-1-yl]pyrimidine.
What is the SMILES notation for 2-[4-[3-(4-fluorophenoxy)propylsulfonyl]piperazin-1-yl]pyrimidine?
The canonical SMILES for 2-[4-[3-(4-fluorophenoxy)propylsulfonyl]piperazin-1-yl]pyrimidine is O=S(=O)(CCCOc1ccc(F)cc1)N1CCN(c2ncccn2)CC1.
What is the InChIKey of 2-[4-[3-(4-fluorophenoxy)propylsulfonyl]piperazin-1-yl]pyrimidine?
The InChIKey is YJWVHVAOZXURKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21FN4O3S/c18-15-3-5-16(6-4-15)25-13-2-14-26(23,24)22-11-9-21(10-12-22)17-19-7-1-8-20-17/h1,3-8H,2,9-14H2.
What are the key properties of 2-[4-[3-(4-fluorophenoxy)propylsulfonyl]piperazin-1-yl]pyrimidine?
2-[4-[3-(4-fluorophenoxy)propylsulfonyl]piperazin-1-yl]pyrimidine has a molecular weight of 380.45 g/mol, XLogP of 1.54, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[3-(4-fluorophenoxy)propylsulfonyl]piperazin-1-yl]pyrimidine is sourced from PubChem (CID 16884387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).