4-chloro-N-[(1R)-1-(4-fluorophenyl)-3-oxo-3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]benzenesulfonamide

C23H23ClFN5O3S — CID 25351885

IUPAC4-chloro-N-[(1R)-1-(4-fluorophenyl)-3-oxo-3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]benzenesulfonamide
SMILESO=C(C[C@@H](NS(=O)(=O)c1ccc(Cl)cc1)c1ccc(F)cc1)N1CCN(c2ncccn2)CC1
InChIInChI=1S/C23H23ClFN5O3S/c24-18-4-8-20(9-5-18)34(32,33)28-21(17-2-6-19(25)7-3-17)16-22(31)29-12-14-30(15-13-29)23-26-10-1-11-27-23/h1-11,21,28H,12-16H2/t21-/m1/s1
InChIKeyTXIQJISXVFGYHT-OAQYLSRUSA-N
MW503.99 g/mol
LogP3.03
Rot. Bonds7

About 4-chloro-N-[(1R)-1-(4-fluorophenyl)-3-oxo-3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]benzenesulfonamide

4-chloro-N-[(1R)-1-(4-fluorophenyl)-3-oxo-3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]benzenesulfonamide (PubChem CID 25351885) has the molecular formula C23H23ClFN5O3S and a molecular weight of 503.99 g/mol. Its IUPAC name is 4-chloro-N-[(1R)-1-(4-fluorophenyl)-3-oxo-3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]benzenesulfonamide.

Molecular Properties

Compound Name4-chloro-N-[(1R)-1-(4-fluorophenyl)-3-oxo-3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]benzenesulfonamide
PubChem CID25351885
Molecular FormulaC23H23ClFN5O3S
Molecular Weight503.99 g/mol
Exact Mass503.12
IUPAC Name4-chloro-N-[(1R)-1-(4-fluorophenyl)-3-oxo-3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]benzenesulfonamide
SMILESO=C(C[C@@H](NS(=O)(=O)c1ccc(Cl)cc1)c1ccc(F)cc1)N1CCN(c2ncccn2)CC1
InChIInChI=1S/C23H23ClFN5O3S/c24-18-4-8-20(9-5-18)34(32,33)28-21(17-2-6-19(25)7-3-17)16-22(31)29-12-14-30(15-13-29)23-26-10-1-11-27-23/h1-11,21,28H,12-16H2/t21-/m1/s1
InChIKeyTXIQJISXVFGYHT-OAQYLSRUSA-N
XLogP3.03
TPSA95.50 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500503.99
LogP ≤ 53.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-[3-(4-benzylpiperazin-1-yl)-1-(4-chlorophenyl)-3-oxopropyl]benzenesulfonamide
CID 140607836
3-(4-fluorophenyl)-4-methyl-1-(4-pyrimidin-2-ylpiperazin-1-yl)pentan-1-one
CID 110355854
2-(4-chlorophenyl)-1-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone
CID 5163593
4-chloro-N-[1-(4-fluorophenyl)propyl]benzenesulfonamide
CID 66978869
3,4-difluoro-N-[3-oxo-3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]benzenesulfonamide
CID 24539431
3-(4-fluorophenyl)sulfanyl-1-(4-pyrimidin-2-ylpiperazin-1-yl)propan-1-one
CID 112789374
2-[2-(4-chlorophenyl)ethylamino]-1-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone
CID 109002819
4-methoxy-N-[(1R)-1-(4-methoxyphenyl)-3-oxo-3-piperidin-1-ylpropyl]benzenesulfonamide
CID 92698423
N-[(1S)-3-[2-(adamantane-1-carbonyl)hydrazinyl]-1-(4-fluorophenyl)-3-oxopropyl]-4-chlorobenzenesulfonamide
CID 98651410
N-[(4-fluorophenyl)methyl]-3-oxo-3-(4-pyrimidin-2-ylpiperazin-1-yl)propanamide
CID 108946407
N-[(1R)-1-(4-chlorophenyl)-2-methylpropyl]-4-pyrimidin-2-ylpiperazine-1-carboxamide
CID 41287206
N-(3-chloro-4-fluorophenyl)-3-oxo-3-(4-pyrimidin-2-ylpiperazin-1-yl)propanamide
CID 108951000

Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-[(1R)-1-(4-fluorophenyl)-3-oxo-3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]benzenesulfonamide?
The IUPAC name of 4-chloro-N-[(1R)-1-(4-fluorophenyl)-3-oxo-3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]benzenesulfonamide (CID 25351885) is 4-chloro-N-[(1R)-1-(4-fluorophenyl)-3-oxo-3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]benzenesulfonamide.
What is the SMILES notation for 4-chloro-N-[(1R)-1-(4-fluorophenyl)-3-oxo-3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]benzenesulfonamide?
The canonical SMILES for 4-chloro-N-[(1R)-1-(4-fluorophenyl)-3-oxo-3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]benzenesulfonamide is O=C(C[C@@H](NS(=O)(=O)c1ccc(Cl)cc1)c1ccc(F)cc1)N1CCN(c2ncccn2)CC1.
What is the InChIKey of 4-chloro-N-[(1R)-1-(4-fluorophenyl)-3-oxo-3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]benzenesulfonamide?
The InChIKey is TXIQJISXVFGYHT-OAQYLSRUSA-N. The full InChI is InChI=1S/C23H23ClFN5O3S/c24-18-4-8-20(9-5-18)34(32,33)28-21(17-2-6-19(25)7-3-17)16-22(31)29-12-14-30(15-13-29)23-26-10-1-11-27-23/h1-11,21,28H,12-16H2/t21-/m1/s1.
What are the key properties of 4-chloro-N-[(1R)-1-(4-fluorophenyl)-3-oxo-3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]benzenesulfonamide?
4-chloro-N-[(1R)-1-(4-fluorophenyl)-3-oxo-3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]benzenesulfonamide has a molecular weight of 503.99 g/mol, XLogP of 3.03, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-[(1R)-1-(4-fluorophenyl)-3-oxo-3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]benzenesulfonamide is sourced from PubChem (CID 25351885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).