4-[4-(4-methylsulfonylphenyl)-6-piperazin-1-yl-2-(trifluoromethyl)pyrimidin-5-yl]benzenesulfonamide

C22H22F3N5O4S2 — CID 58089376

IUPAC4-[4-(4-methylsulfonylphenyl)-6-piperazin-1-yl-2-(trifluoromethyl)pyrimidin-5-yl]benzenesulfonamide
SMILESCS(=O)(=O)c1ccc(-c2nc(C(F)(F)F)nc(N3CCNCC3)c2-c2ccc(S(N)(=O)=O)cc2)cc1
InChIInChI=1S/C22H22F3N5O4S2/c1-35(31,32)16-6-4-15(5-7-16)19-18(14-2-8-17(9-3-14)36(26,33)34)20(30-12-10-27-11-13-30)29-21(28-19)22(23,24)25/h2-9,27H,10-13H2,1H3,(H2,26,33,34)
InChIKeyRGVYWGAQGGICRW-UHFFFAOYSA-N
MW541.58 g/mol
LogP2.29
Rot. Bonds5

About 4-[4-(4-methylsulfonylphenyl)-6-piperazin-1-yl-2-(trifluoromethyl)pyrimidin-5-yl]benzenesulfonamide

4-[4-(4-methylsulfonylphenyl)-6-piperazin-1-yl-2-(trifluoromethyl)pyrimidin-5-yl]benzenesulfonamide (PubChem CID 58089376) has the molecular formula C22H22F3N5O4S2 and a molecular weight of 541.58 g/mol. Its IUPAC name is 4-[4-(4-methylsulfonylphenyl)-6-piperazin-1-yl-2-(trifluoromethyl)pyrimidin-5-yl]benzenesulfonamide.

Molecular Properties

Compound Name4-[4-(4-methylsulfonylphenyl)-6-piperazin-1-yl-2-(trifluoromethyl)pyrimidin-5-yl]benzenesulfonamide
PubChem CID58089376
Molecular FormulaC22H22F3N5O4S2
Molecular Weight541.58 g/mol
Exact Mass541.11
IUPAC Name4-[4-(4-methylsulfonylphenyl)-6-piperazin-1-yl-2-(trifluoromethyl)pyrimidin-5-yl]benzenesulfonamide
SMILESCS(=O)(=O)c1ccc(-c2nc(C(F)(F)F)nc(N3CCNCC3)c2-c2ccc(S(N)(=O)=O)cc2)cc1
InChIInChI=1S/C22H22F3N5O4S2/c1-35(31,32)16-6-4-15(5-7-16)19-18(14-2-8-17(9-3-14)36(26,33)34)20(30-12-10-27-11-13-30)29-21(28-19)22(23,24)25/h2-9,27H,10-13H2,1H3,(H2,26,33,34)
InChIKeyRGVYWGAQGGICRW-UHFFFAOYSA-N
XLogP2.29
TPSA135.35 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500541.58
LogP ≤ 52.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 4-[4-(4-methylsulfonylphenyl)-6-piperazin-1-yl-2-(trifluoromethyl)pyrimidin-5-yl]benzenesulfonamide?
The IUPAC name of 4-[4-(4-methylsulfonylphenyl)-6-piperazin-1-yl-2-(trifluoromethyl)pyrimidin-5-yl]benzenesulfonamide (CID 58089376) is 4-[4-(4-methylsulfonylphenyl)-6-piperazin-1-yl-2-(trifluoromethyl)pyrimidin-5-yl]benzenesulfonamide.
What is the SMILES notation for 4-[4-(4-methylsulfonylphenyl)-6-piperazin-1-yl-2-(trifluoromethyl)pyrimidin-5-yl]benzenesulfonamide?
The canonical SMILES for 4-[4-(4-methylsulfonylphenyl)-6-piperazin-1-yl-2-(trifluoromethyl)pyrimidin-5-yl]benzenesulfonamide is CS(=O)(=O)c1ccc(-c2nc(C(F)(F)F)nc(N3CCNCC3)c2-c2ccc(S(N)(=O)=O)cc2)cc1.
What is the InChIKey of 4-[4-(4-methylsulfonylphenyl)-6-piperazin-1-yl-2-(trifluoromethyl)pyrimidin-5-yl]benzenesulfonamide?
The InChIKey is RGVYWGAQGGICRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22F3N5O4S2/c1-35(31,32)16-6-4-15(5-7-16)19-18(14-2-8-17(9-3-14)36(26,33)34)20(30-12-10-27-11-13-30)29-21(28-19)22(23,24)25/h2-9,27H,10-13H2,1H3,(H2,26,33,34).
What are the key properties of 4-[4-(4-methylsulfonylphenyl)-6-piperazin-1-yl-2-(trifluoromethyl)pyrimidin-5-yl]benzenesulfonamide?
4-[4-(4-methylsulfonylphenyl)-6-piperazin-1-yl-2-(trifluoromethyl)pyrimidin-5-yl]benzenesulfonamide has a molecular weight of 541.58 g/mol, XLogP of 2.29, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(4-methylsulfonylphenyl)-6-piperazin-1-yl-2-(trifluoromethyl)pyrimidin-5-yl]benzenesulfonamide is sourced from PubChem (CID 58089376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).