4-fluoro-N-methyl-N-[4-oxo-4-(4-pyrimidin-2-ylpiperazin-1-yl)butyl]benzenesulfonamide

C19H24FN5O3S — CID 9169610

IUPAC4-fluoro-N-methyl-N-[4-oxo-4-(4-pyrimidin-2-ylpiperazin-1-yl)butyl]benzenesulfonamide
SMILESCN(CCCC(=O)N1CCN(c2ncccn2)CC1)S(=O)(=O)c1ccc(F)cc1
InChIInChI=1S/C19H24FN5O3S/c1-23(29(27,28)17-7-5-16(20)6-8-17)11-2-4-18(26)24-12-14-25(15-13-24)19-21-9-3-10-22-19/h3,5-10H,2,4,11-15H2,1H3
InChIKeyPBWNLDRNRJEIHR-UHFFFAOYSA-N
MW421.50 g/mol
LogP1.37
Rot. Bonds7

About 4-fluoro-N-methyl-N-[4-oxo-4-(4-pyrimidin-2-ylpiperazin-1-yl)butyl]benzenesulfonamide

4-fluoro-N-methyl-N-[4-oxo-4-(4-pyrimidin-2-ylpiperazin-1-yl)butyl]benzenesulfonamide (PubChem CID 9169610) has the molecular formula C19H24FN5O3S and a molecular weight of 421.50 g/mol. Its IUPAC name is 4-fluoro-N-methyl-N-[4-oxo-4-(4-pyrimidin-2-ylpiperazin-1-yl)butyl]benzenesulfonamide.

Molecular Properties

Compound Name4-fluoro-N-methyl-N-[4-oxo-4-(4-pyrimidin-2-ylpiperazin-1-yl)butyl]benzenesulfonamide
PubChem CID9169610
Molecular FormulaC19H24FN5O3S
Molecular Weight421.50 g/mol
Exact Mass421.16
IUPAC Name4-fluoro-N-methyl-N-[4-oxo-4-(4-pyrimidin-2-ylpiperazin-1-yl)butyl]benzenesulfonamide
SMILESCN(CCCC(=O)N1CCN(c2ncccn2)CC1)S(=O)(=O)c1ccc(F)cc1
InChIInChI=1S/C19H24FN5O3S/c1-23(29(27,28)17-7-5-16(20)6-8-17)11-2-4-18(26)24-12-14-25(15-13-24)19-21-9-3-10-22-19/h3,5-10H,2,4,11-15H2,1H3
InChIKeyPBWNLDRNRJEIHR-UHFFFAOYSA-N
XLogP1.37
TPSA86.71 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.50
LogP ≤ 51.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-fluoro-N-methyl-N-[4-oxo-4-(4-pyrimidin-2-ylpiperazin-1-yl)butyl]benzenesulfonamide?
The IUPAC name of 4-fluoro-N-methyl-N-[4-oxo-4-(4-pyrimidin-2-ylpiperazin-1-yl)butyl]benzenesulfonamide (CID 9169610) is 4-fluoro-N-methyl-N-[4-oxo-4-(4-pyrimidin-2-ylpiperazin-1-yl)butyl]benzenesulfonamide.
What is the SMILES notation for 4-fluoro-N-methyl-N-[4-oxo-4-(4-pyrimidin-2-ylpiperazin-1-yl)butyl]benzenesulfonamide?
The canonical SMILES for 4-fluoro-N-methyl-N-[4-oxo-4-(4-pyrimidin-2-ylpiperazin-1-yl)butyl]benzenesulfonamide is CN(CCCC(=O)N1CCN(c2ncccn2)CC1)S(=O)(=O)c1ccc(F)cc1.
What is the InChIKey of 4-fluoro-N-methyl-N-[4-oxo-4-(4-pyrimidin-2-ylpiperazin-1-yl)butyl]benzenesulfonamide?
The InChIKey is PBWNLDRNRJEIHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24FN5O3S/c1-23(29(27,28)17-7-5-16(20)6-8-17)11-2-4-18(26)24-12-14-25(15-13-24)19-21-9-3-10-22-19/h3,5-10H,2,4,11-15H2,1H3.
What are the key properties of 4-fluoro-N-methyl-N-[4-oxo-4-(4-pyrimidin-2-ylpiperazin-1-yl)butyl]benzenesulfonamide?
4-fluoro-N-methyl-N-[4-oxo-4-(4-pyrimidin-2-ylpiperazin-1-yl)butyl]benzenesulfonamide has a molecular weight of 421.50 g/mol, XLogP of 1.37, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-N-methyl-N-[4-oxo-4-(4-pyrimidin-2-ylpiperazin-1-yl)butyl]benzenesulfonamide is sourced from PubChem (CID 9169610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).