3-chloro-2-methyl-N-[2-(4-pyridin-2-ylpiperazin-1-yl)pyrimidin-5-yl]benzenesulfonamide

C20H21ClN6O2S — CID 122300152

IUPAC3-chloro-2-methyl-N-[2-(4-pyridin-2-ylpiperazin-1-yl)pyrimidin-5-yl]benzenesulfonamide
SMILESCc1c(Cl)cccc1S(=O)(=O)Nc1cnc(N2CCN(c3ccccn3)CC2)nc1
InChIInChI=1S/C20H21ClN6O2S/c1-15-17(21)5-4-6-18(15)30(28,29)25-16-13-23-20(24-14-16)27-11-9-26(10-12-27)19-7-2-3-8-22-19/h2-8,13-14,25H,9-12H2,1H3
InChIKeyPALFCVNPLLIKGO-UHFFFAOYSA-N
MW444.95 g/mol
LogP2.96
Rot. Bonds5

About 3-chloro-2-methyl-N-[2-(4-pyridin-2-ylpiperazin-1-yl)pyrimidin-5-yl]benzenesulfonamide

3-chloro-2-methyl-N-[2-(4-pyridin-2-ylpiperazin-1-yl)pyrimidin-5-yl]benzenesulfonamide (PubChem CID 122300152) has the molecular formula C20H21ClN6O2S and a molecular weight of 444.95 g/mol. Its IUPAC name is 3-chloro-2-methyl-N-[2-(4-pyridin-2-ylpiperazin-1-yl)pyrimidin-5-yl]benzenesulfonamide.

Molecular Properties

Compound Name3-chloro-2-methyl-N-[2-(4-pyridin-2-ylpiperazin-1-yl)pyrimidin-5-yl]benzenesulfonamide
PubChem CID122300152
Molecular FormulaC20H21ClN6O2S
Molecular Weight444.95 g/mol
Exact Mass444.11
IUPAC Name3-chloro-2-methyl-N-[2-(4-pyridin-2-ylpiperazin-1-yl)pyrimidin-5-yl]benzenesulfonamide
SMILESCc1c(Cl)cccc1S(=O)(=O)Nc1cnc(N2CCN(c3ccccn3)CC2)nc1
InChIInChI=1S/C20H21ClN6O2S/c1-15-17(21)5-4-6-18(15)30(28,29)25-16-13-23-20(24-14-16)27-11-9-26(10-12-27)19-7-2-3-8-22-19/h2-8,13-14,25H,9-12H2,1H3
InChIKeyPALFCVNPLLIKGO-UHFFFAOYSA-N
XLogP2.96
TPSA91.32 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.95
LogP ≤ 52.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

4-methyl-N-[2-(4-pyridin-2-ylpiperazin-1-yl)pyrimidin-5-yl]benzenesulfonamide
CID 121112921
5-fluoro-2-methyl-N-[2-(4-pyridin-2-ylpiperazin-1-yl)pyrimidin-5-yl]benzenesulfonamide
CID 71790232
2-chloro-N-(2-pyrrolidin-1-ylpyrimidin-5-yl)benzenesulfonamide
CID 71790187
1-propan-2-yl-N-[2-(4-pyridin-2-ylpiperazin-1-yl)pyrimidin-5-yl]imidazole-4-sulfonamide
CID 122300186
3-chloro-N-(2-methoxypyrimidin-5-yl)-2-methylbenzenesulfonamide
CID 122301667
5-[(3-chloro-2-methylphenyl)sulfonylamino]-2-morpholin-4-ylpyridine-3-carboxylic acid
CID 53024849
4-ethoxy-3-fluoro-N-[2-(4-pyridin-2-ylpiperazin-1-yl)pyrimidin-5-yl]benzenesulfonamide
CID 122300169
2-chloro-N-[6-(4-formylpiperazin-1-yl)-3-pyridinyl]benzenesulfonamide
CID 113011206
6-[(2-chlorophenyl)sulfonylamino]-2-(4-pyridin-2-ylpiperazin-1-yl)quinoline-4-carboxylic acid
CID 46298264
6-[(2-chlorophenyl)sulfonylamino]-2-(4-pyridin-2-ylpiperazin-1-yl)quinoline-4-carboxylic acid;trihydrochloride
CID 146057070
3-chloro-N-(4-chloro-3-pyrrolidin-1-ylsulfonylphenyl)-2-methylbenzenesulfonamide
CID 60532701
3-chloro-2-methyl-N-(5-piperidin-1-yl-2-pyridinyl)benzenesulfonamide
CID 68842273

Frequently Asked Questions

What is the IUPAC name of 3-chloro-2-methyl-N-[2-(4-pyridin-2-ylpiperazin-1-yl)pyrimidin-5-yl]benzenesulfonamide?
The IUPAC name of 3-chloro-2-methyl-N-[2-(4-pyridin-2-ylpiperazin-1-yl)pyrimidin-5-yl]benzenesulfonamide (CID 122300152) is 3-chloro-2-methyl-N-[2-(4-pyridin-2-ylpiperazin-1-yl)pyrimidin-5-yl]benzenesulfonamide.
What is the SMILES notation for 3-chloro-2-methyl-N-[2-(4-pyridin-2-ylpiperazin-1-yl)pyrimidin-5-yl]benzenesulfonamide?
The canonical SMILES for 3-chloro-2-methyl-N-[2-(4-pyridin-2-ylpiperazin-1-yl)pyrimidin-5-yl]benzenesulfonamide is Cc1c(Cl)cccc1S(=O)(=O)Nc1cnc(N2CCN(c3ccccn3)CC2)nc1.
What is the InChIKey of 3-chloro-2-methyl-N-[2-(4-pyridin-2-ylpiperazin-1-yl)pyrimidin-5-yl]benzenesulfonamide?
The InChIKey is PALFCVNPLLIKGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21ClN6O2S/c1-15-17(21)5-4-6-18(15)30(28,29)25-16-13-23-20(24-14-16)27-11-9-26(10-12-27)19-7-2-3-8-22-19/h2-8,13-14,25H,9-12H2,1H3.
What are the key properties of 3-chloro-2-methyl-N-[2-(4-pyridin-2-ylpiperazin-1-yl)pyrimidin-5-yl]benzenesulfonamide?
3-chloro-2-methyl-N-[2-(4-pyridin-2-ylpiperazin-1-yl)pyrimidin-5-yl]benzenesulfonamide has a molecular weight of 444.95 g/mol, XLogP of 2.96, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-2-methyl-N-[2-(4-pyridin-2-ylpiperazin-1-yl)pyrimidin-5-yl]benzenesulfonamide is sourced from PubChem (CID 122300152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).