4-[4-(4-chloro-3-nitrophenyl)sulfonylpiperazin-1-yl]-6-methyl-2-[4-(trifluoromethyl)phenyl]pyrimidine

C22H19ClF3N5O4S — CID 46131995

IUPAC4-[4-(4-chloro-3-nitrophenyl)sulfonylpiperazin-1-yl]-6-methyl-2-[4-(trifluoromethyl)phenyl]pyrimidine
SMILESCc1cc(N2CCN(S(=O)(=O)c3ccc(Cl)c([N+](=O)[O-])c3)CC2)nc(-c2ccc(C(F)(F)F)cc2)n1
InChIInChI=1S/C22H19ClF3N5O4S/c1-14-12-20(28-21(27-14)15-2-4-16(5-3-15)22(24,25)26)29-8-10-30(11-9-29)36(34,35)17-6-7-18(23)19(13-17)31(32)33/h2-7,12-13H,8-11H2,1H3
InChIKeyRHILXYRQWSWBEA-UHFFFAOYSA-N
MW541.94 g/mol
LogP4.54
Rot. Bonds5

About 4-[4-(4-chloro-3-nitrophenyl)sulfonylpiperazin-1-yl]-6-methyl-2-[4-(trifluoromethyl)phenyl]pyrimidine

4-[4-(4-chloro-3-nitrophenyl)sulfonylpiperazin-1-yl]-6-methyl-2-[4-(trifluoromethyl)phenyl]pyrimidine (PubChem CID 46131995) has the molecular formula C22H19ClF3N5O4S and a molecular weight of 541.94 g/mol. Its IUPAC name is 4-[4-(4-chloro-3-nitrophenyl)sulfonylpiperazin-1-yl]-6-methyl-2-[4-(trifluoromethyl)phenyl]pyrimidine.

Molecular Properties

Compound Name4-[4-(4-chloro-3-nitrophenyl)sulfonylpiperazin-1-yl]-6-methyl-2-[4-(trifluoromethyl)phenyl]pyrimidine
PubChem CID46131995
Molecular FormulaC22H19ClF3N5O4S
Molecular Weight541.94 g/mol
Exact Mass541.08
IUPAC Name4-[4-(4-chloro-3-nitrophenyl)sulfonylpiperazin-1-yl]-6-methyl-2-[4-(trifluoromethyl)phenyl]pyrimidine
SMILESCc1cc(N2CCN(S(=O)(=O)c3ccc(Cl)c([N+](=O)[O-])c3)CC2)nc(-c2ccc(C(F)(F)F)cc2)n1
InChIInChI=1S/C22H19ClF3N5O4S/c1-14-12-20(28-21(27-14)15-2-4-16(5-3-15)22(24,25)26)29-8-10-30(11-9-29)36(34,35)17-6-7-18(23)19(13-17)31(32)33/h2-7,12-13H,8-11H2,1H3
InChIKeyRHILXYRQWSWBEA-UHFFFAOYSA-N
XLogP4.54
TPSA109.54 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500541.94
LogP ≤ 54.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

4-methyl-2-[4-(trifluoromethyl)phenyl]-6-[4-(2,4,6-trimethylphenyl)sulfonylpiperazin-1-yl]pyrimidine
CID 46131996
4-[4-(2,5-dichlorophenyl)sulfonylpiperazin-1-yl]-6-methyl-2-[3-(trifluoromethyl)phenyl]pyrimidine
CID 42802864
1-(6-methyl-2-pyridinyl)-4-[3-(trifluoromethyl)phenyl]sulfonylpiperazine
CID 3836694
4-methyl-6-(4-nitrophenyl)-2-[4-(trifluoromethyl)phenyl]pyrimidine
CID 141290043
1-(benzenesulfonyl)-4-[2-nitro-4-(trifluoromethyl)phenyl]piperazine
CID 2890367
1-(3,4-dimethylphenyl)sulfonyl-4-[4-(trifluoromethyl)phenyl]sulfonylpiperazine
CID 43008778
1-(4-chloro-3-nitrophenyl)sulfonyl-4-methyl-1,4-diazepane;sulfamide
CID 161287993
(2-methoxyphenyl)-[4-[6-methyl-2-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]piperazin-1-yl]methanone
CID 42802624
1-(3,4-dichlorophenyl)sulfonyl-4-(4-fluoro-2-nitrophenyl)piperazine
CID 26451257
1-(3,4-dichlorophenyl)sulfonyl-4-(4-nitro-3-piperidin-1-ylphenyl)piperazine
CID 2942744
4-[4-(4-tert-butylphenyl)sulfonylpiperazin-1-yl]-N-ethyl-6-methylpyrimidin-2-amine
CID 53047736
4-[4-(3-chlorophenyl)sulfonylpiperazin-1-yl]-6-methyl-2-pyrrolidin-1-ylpyrimidine
CID 50946303

Frequently Asked Questions

What is the IUPAC name of 4-[4-(4-chloro-3-nitrophenyl)sulfonylpiperazin-1-yl]-6-methyl-2-[4-(trifluoromethyl)phenyl]pyrimidine?
The IUPAC name of 4-[4-(4-chloro-3-nitrophenyl)sulfonylpiperazin-1-yl]-6-methyl-2-[4-(trifluoromethyl)phenyl]pyrimidine (CID 46131995) is 4-[4-(4-chloro-3-nitrophenyl)sulfonylpiperazin-1-yl]-6-methyl-2-[4-(trifluoromethyl)phenyl]pyrimidine.
What is the SMILES notation for 4-[4-(4-chloro-3-nitrophenyl)sulfonylpiperazin-1-yl]-6-methyl-2-[4-(trifluoromethyl)phenyl]pyrimidine?
The canonical SMILES for 4-[4-(4-chloro-3-nitrophenyl)sulfonylpiperazin-1-yl]-6-methyl-2-[4-(trifluoromethyl)phenyl]pyrimidine is Cc1cc(N2CCN(S(=O)(=O)c3ccc(Cl)c([N+](=O)[O-])c3)CC2)nc(-c2ccc(C(F)(F)F)cc2)n1.
What is the InChIKey of 4-[4-(4-chloro-3-nitrophenyl)sulfonylpiperazin-1-yl]-6-methyl-2-[4-(trifluoromethyl)phenyl]pyrimidine?
The InChIKey is RHILXYRQWSWBEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19ClF3N5O4S/c1-14-12-20(28-21(27-14)15-2-4-16(5-3-15)22(24,25)26)29-8-10-30(11-9-29)36(34,35)17-6-7-18(23)19(13-17)31(32)33/h2-7,12-13H,8-11H2,1H3.
What are the key properties of 4-[4-(4-chloro-3-nitrophenyl)sulfonylpiperazin-1-yl]-6-methyl-2-[4-(trifluoromethyl)phenyl]pyrimidine?
4-[4-(4-chloro-3-nitrophenyl)sulfonylpiperazin-1-yl]-6-methyl-2-[4-(trifluoromethyl)phenyl]pyrimidine has a molecular weight of 541.94 g/mol, XLogP of 4.54, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(4-chloro-3-nitrophenyl)sulfonylpiperazin-1-yl]-6-methyl-2-[4-(trifluoromethyl)phenyl]pyrimidine is sourced from PubChem (CID 46131995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).