3,4-difluoro-N-[3-oxo-3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]benzenesulfonamide

C17H19F2N5O3S — CID 24539431

IUPAC3,4-difluoro-N-[3-oxo-3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]benzenesulfonamide
SMILESO=C(CCNS(=O)(=O)c1ccc(F)c(F)c1)N1CCN(c2ncccn2)CC1
InChIInChI=1S/C17H19F2N5O3S/c18-14-3-2-13(12-15(14)19)28(26,27)22-7-4-16(25)23-8-10-24(11-9-23)17-20-5-1-6-21-17/h1-3,5-6,12,22H,4,7-11H2
InChIKeyVZJPBXHUABLYCX-UHFFFAOYSA-N
MW411.43 g/mol
LogP0.77
Rot. Bonds6

About 3,4-difluoro-N-[3-oxo-3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]benzenesulfonamide

3,4-difluoro-N-[3-oxo-3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]benzenesulfonamide (PubChem CID 24539431) has the molecular formula C17H19F2N5O3S and a molecular weight of 411.43 g/mol. Its IUPAC name is 3,4-difluoro-N-[3-oxo-3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]benzenesulfonamide.

Molecular Properties

Compound Name3,4-difluoro-N-[3-oxo-3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]benzenesulfonamide
PubChem CID24539431
Molecular FormulaC17H19F2N5O3S
Molecular Weight411.43 g/mol
Exact Mass411.12
IUPAC Name3,4-difluoro-N-[3-oxo-3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]benzenesulfonamide
SMILESO=C(CCNS(=O)(=O)c1ccc(F)c(F)c1)N1CCN(c2ncccn2)CC1
InChIInChI=1S/C17H19F2N5O3S/c18-14-3-2-13(12-15(14)19)28(26,27)22-7-4-16(25)23-8-10-24(11-9-23)17-20-5-1-6-21-17/h1-3,5-6,12,22H,4,7-11H2
InChIKeyVZJPBXHUABLYCX-UHFFFAOYSA-N
XLogP0.77
TPSA95.50 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.43
LogP ≤ 50.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

4-ethoxy-N-[3-oxo-3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]benzenesulfonamide
CID 9115821
3,4-difluoro-N-[3-[4-(2-methoxyacetyl)piperazin-1-yl]-3-oxopropyl]benzenesulfonamide
CID 55820617
3,4-difluoro-N-[3-[4-(2-hydroxybenzoyl)piperazin-1-yl]-3-oxopropyl]benzenesulfonamide
CID 55851497
N-[3-(4-benzylpiperazin-1-yl)-3-oxopropyl]-3,4-difluorobenzenesulfonamide
CID 26535228
3,4-difluoro-N-[3-(4-methyl-1,4-diazepan-1-yl)-3-oxopropyl]benzenesulfonamide
CID 78785614
3-[(3,4-difluorophenyl)sulfonylamino]-N-(1-pyrimidin-2-ylpiperidin-3-yl)propanamide
CID 55858070
3,4-difluoro-N-[3-[4-(3-fluorophenyl)sulfonylpiperazin-1-yl]-3-oxopropyl]benzenesulfonamide
CID 24546937
3,4-difluoro-N-[3-[4-(naphthalene-1-carbonyl)piperazin-1-yl]-3-oxopropyl]benzenesulfonamide
CID 38357337
3,4-difluoro-N-[3-oxo-3-(4-pyrrolidin-1-ylpiperidin-1-yl)propyl]benzenesulfonamide
CID 56551060
N-[3-(4-cyanopiperidin-1-yl)-3-oxopropyl]-3,4-difluorobenzenesulfonamide
CID 49063928
N-[3-(2,2-dimethylmorpholin-4-yl)-3-oxopropyl]-3,4-difluorobenzenesulfonamide
CID 86981340
2-[(3,4-dimethylphenyl)sulfonylamino]-N-[2-oxo-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]acetamide
CID 4968832

Frequently Asked Questions

What is the IUPAC name of 3,4-difluoro-N-[3-oxo-3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]benzenesulfonamide?
The IUPAC name of 3,4-difluoro-N-[3-oxo-3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]benzenesulfonamide (CID 24539431) is 3,4-difluoro-N-[3-oxo-3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]benzenesulfonamide.
What is the SMILES notation for 3,4-difluoro-N-[3-oxo-3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]benzenesulfonamide?
The canonical SMILES for 3,4-difluoro-N-[3-oxo-3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]benzenesulfonamide is O=C(CCNS(=O)(=O)c1ccc(F)c(F)c1)N1CCN(c2ncccn2)CC1.
What is the InChIKey of 3,4-difluoro-N-[3-oxo-3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]benzenesulfonamide?
The InChIKey is VZJPBXHUABLYCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19F2N5O3S/c18-14-3-2-13(12-15(14)19)28(26,27)22-7-4-16(25)23-8-10-24(11-9-23)17-20-5-1-6-21-17/h1-3,5-6,12,22H,4,7-11H2.
What are the key properties of 3,4-difluoro-N-[3-oxo-3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]benzenesulfonamide?
3,4-difluoro-N-[3-oxo-3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]benzenesulfonamide has a molecular weight of 411.43 g/mol, XLogP of 0.77, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-difluoro-N-[3-oxo-3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]benzenesulfonamide is sourced from PubChem (CID 24539431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).