4-chloro-N-methyl-N-[2-oxo-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]benzenesulfonamide

C17H20ClN5O3S — CID 2488220

IUPAC4-chloro-N-methyl-N-[2-oxo-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]benzenesulfonamide
SMILESCN(CC(=O)N1CCN(c2ncccn2)CC1)S(=O)(=O)c1ccc(Cl)cc1
InChIInChI=1S/C17H20ClN5O3S/c1-21(27(25,26)15-5-3-14(18)4-6-15)13-16(24)22-9-11-23(12-10-22)17-19-7-2-8-20-17/h2-8H,9-13H2,1H3
InChIKeyGHUDTHHFMQSHCT-UHFFFAOYSA-N
MW409.90 g/mol
LogP1.10
Rot. Bonds5

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

4-chloro-N-methyl-N-[2-oxo-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]benzenesulfonamide (PubChem CID 2488220) has the molecular formula C17H20ClN5O3S and a molecular weight of 409.90 g/mol. Its IUPAC name is 4-chloro-N-methyl-N-[2-oxo-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]benzenesulfonamide.

Molecular Properties

Compound Name4-chloro-N-methyl-N-[2-oxo-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]benzenesulfonamide
PubChem CID2488220
Molecular FormulaC17H20ClN5O3S
Molecular Weight409.90 g/mol
Exact Mass409.10
IUPAC Name4-chloro-N-methyl-N-[2-oxo-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]benzenesulfonamide
SMILESCN(CC(=O)N1CCN(c2ncccn2)CC1)S(=O)(=O)c1ccc(Cl)cc1
InChIInChI=1S/C17H20ClN5O3S/c1-21(27(25,26)15-5-3-14(18)4-6-15)13-16(24)22-9-11-23(12-10-22)17-19-7-2-8-20-17/h2-8H,9-13H2,1H3
InChIKeyGHUDTHHFMQSHCT-UHFFFAOYSA-N
XLogP1.10
TPSA86.71 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.90
LogP ≤ 51.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-methyl-N-[2-oxo-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]benzenesulfonamide?
The IUPAC name of 4-chloro-N-methyl-N-[2-oxo-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]benzenesulfonamide (CID 2488220) is 4-chloro-N-methyl-N-[2-oxo-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]benzenesulfonamide.
What is the SMILES notation for 4-chloro-N-methyl-N-[2-oxo-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]benzenesulfonamide?
The canonical SMILES for 4-chloro-N-methyl-N-[2-oxo-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]benzenesulfonamide is CN(CC(=O)N1CCN(c2ncccn2)CC1)S(=O)(=O)c1ccc(Cl)cc1.
What is the InChIKey of 4-chloro-N-methyl-N-[2-oxo-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]benzenesulfonamide?
The InChIKey is GHUDTHHFMQSHCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20ClN5O3S/c1-21(27(25,26)15-5-3-14(18)4-6-15)13-16(24)22-9-11-23(12-10-22)17-19-7-2-8-20-17/h2-8H,9-13H2,1H3.
What are the key properties of 4-chloro-N-methyl-N-[2-oxo-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]benzenesulfonamide?
4-chloro-N-methyl-N-[2-oxo-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]benzenesulfonamide has a molecular weight of 409.90 g/mol, XLogP of 1.10, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-methyl-N-[2-oxo-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]benzenesulfonamide is sourced from PubChem (CID 2488220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).