3-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-N-(2-pyrrolidin-1-ylethyl)benzenesulfonamide

C24H26F3N5O2S — CID 118307580

IUPAC3-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-N-(2-pyrrolidin-1-ylethyl)benzenesulfonamide
SMILESCc1cc(Nc2nccc(C(F)(F)F)n2)cc(-c2cccc(S(=O)(=O)NCCN3CCCC3)c2)c1
InChIInChI=1S/C24H26F3N5O2S/c1-17-13-19(15-20(14-17)30-23-28-8-7-22(31-23)24(25,26)27)18-5-4-6-21(16-18)35(33,34)29-9-12-32-10-2-3-11-32/h4-8,13-16,29H,2-3,9-12H2,1H3,(H,28,30,31)
InChIKeyQPSBYAMSFIQILC-UHFFFAOYSA-N
MW505.57 g/mol
LogP4.59
Rot. Bonds8

About 3-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-N-(2-pyrrolidin-1-ylethyl)benzenesulfonamide

3-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-N-(2-pyrrolidin-1-ylethyl)benzenesulfonamide (PubChem CID 118307580) has the molecular formula C24H26F3N5O2S and a molecular weight of 505.57 g/mol. Its IUPAC name is 3-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-N-(2-pyrrolidin-1-ylethyl)benzenesulfonamide.

Molecular Properties

Compound Name3-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-N-(2-pyrrolidin-1-ylethyl)benzenesulfonamide
PubChem CID118307580
Molecular FormulaC24H26F3N5O2S
Molecular Weight505.57 g/mol
Exact Mass505.18
IUPAC Name3-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-N-(2-pyrrolidin-1-ylethyl)benzenesulfonamide
SMILESCc1cc(Nc2nccc(C(F)(F)F)n2)cc(-c2cccc(S(=O)(=O)NCCN3CCCC3)c2)c1
InChIInChI=1S/C24H26F3N5O2S/c1-17-13-19(15-20(14-17)30-23-28-8-7-22(31-23)24(25,26)27)18-5-4-6-21(16-18)35(33,34)29-9-12-32-10-2-3-11-32/h4-8,13-16,29H,2-3,9-12H2,1H3,(H,28,30,31)
InChIKeyQPSBYAMSFIQILC-UHFFFAOYSA-N
XLogP4.59
TPSA87.22 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500505.57
LogP ≤ 54.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-N-(2-pyrrolidin-1-ylethyl)benzenesulfonamide?
The IUPAC name of 3-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-N-(2-pyrrolidin-1-ylethyl)benzenesulfonamide (CID 118307580) is 3-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-N-(2-pyrrolidin-1-ylethyl)benzenesulfonamide.
What is the SMILES notation for 3-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-N-(2-pyrrolidin-1-ylethyl)benzenesulfonamide?
The canonical SMILES for 3-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-N-(2-pyrrolidin-1-ylethyl)benzenesulfonamide is Cc1cc(Nc2nccc(C(F)(F)F)n2)cc(-c2cccc(S(=O)(=O)NCCN3CCCC3)c2)c1.
What is the InChIKey of 3-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-N-(2-pyrrolidin-1-ylethyl)benzenesulfonamide?
The InChIKey is QPSBYAMSFIQILC-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26F3N5O2S/c1-17-13-19(15-20(14-17)30-23-28-8-7-22(31-23)24(25,26)27)18-5-4-6-21(16-18)35(33,34)29-9-12-32-10-2-3-11-32/h4-8,13-16,29H,2-3,9-12H2,1H3,(H,28,30,31).
What are the key properties of 3-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-N-(2-pyrrolidin-1-ylethyl)benzenesulfonamide?
3-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-N-(2-pyrrolidin-1-ylethyl)benzenesulfonamide has a molecular weight of 505.57 g/mol, XLogP of 4.59, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-N-(2-pyrrolidin-1-ylethyl)benzenesulfonamide is sourced from PubChem (CID 118307580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).