N-benzyl-4-[[[4-(trifluoromethyl)pyrimidin-2-yl]amino]methyl]benzenesulfonamide

C19H17F3N4O2S — CID 25073831

IUPACN-benzyl-4-[[[4-(trifluoromethyl)pyrimidin-2-yl]amino]methyl]benzenesulfonamide
SMILESO=S(=O)(NCc1ccccc1)c1ccc(CNc2nccc(C(F)(F)F)n2)cc1
InChIInChI=1S/C19H17F3N4O2S/c20-19(21,22)17-10-11-23-18(26-17)24-12-15-6-8-16(9-7-15)29(27,28)25-13-14-4-2-1-3-5-14/h1-11,25H,12-13H2,(H,23,24,26)
InChIKeyOYEYWQUXZXDECJ-UHFFFAOYSA-N
MW422.43 g/mol
LogP3.59
Rot. Bonds7

About N-benzyl-4-[[[4-(trifluoromethyl)pyrimidin-2-yl]amino]methyl]benzenesulfonamide

N-benzyl-4-[[[4-(trifluoromethyl)pyrimidin-2-yl]amino]methyl]benzenesulfonamide (PubChem CID 25073831) has the molecular formula C19H17F3N4O2S and a molecular weight of 422.43 g/mol. Its IUPAC name is N-benzyl-4-[[[4-(trifluoromethyl)pyrimidin-2-yl]amino]methyl]benzenesulfonamide.

Molecular Properties

Compound NameN-benzyl-4-[[[4-(trifluoromethyl)pyrimidin-2-yl]amino]methyl]benzenesulfonamide
PubChem CID25073831
Molecular FormulaC19H17F3N4O2S
Molecular Weight422.43 g/mol
Exact Mass422.10
IUPAC NameN-benzyl-4-[[[4-(trifluoromethyl)pyrimidin-2-yl]amino]methyl]benzenesulfonamide
SMILESO=S(=O)(NCc1ccccc1)c1ccc(CNc2nccc(C(F)(F)F)n2)cc1
InChIInChI=1S/C19H17F3N4O2S/c20-19(21,22)17-10-11-23-18(26-17)24-12-15-6-8-16(9-7-15)29(27,28)25-13-14-4-2-1-3-5-14/h1-11,25H,12-13H2,(H,23,24,26)
InChIKeyOYEYWQUXZXDECJ-UHFFFAOYSA-N
XLogP3.59
TPSA83.98 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.43
LogP ≤ 53.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-benzyl-4-[[[4-(trifluoromethyl)pyrimidin-2-yl]amino]methyl]benzenesulfonamide?
The IUPAC name of N-benzyl-4-[[[4-(trifluoromethyl)pyrimidin-2-yl]amino]methyl]benzenesulfonamide (CID 25073831) is N-benzyl-4-[[[4-(trifluoromethyl)pyrimidin-2-yl]amino]methyl]benzenesulfonamide.
What is the SMILES notation for N-benzyl-4-[[[4-(trifluoromethyl)pyrimidin-2-yl]amino]methyl]benzenesulfonamide?
The canonical SMILES for N-benzyl-4-[[[4-(trifluoromethyl)pyrimidin-2-yl]amino]methyl]benzenesulfonamide is O=S(=O)(NCc1ccccc1)c1ccc(CNc2nccc(C(F)(F)F)n2)cc1.
What is the InChIKey of N-benzyl-4-[[[4-(trifluoromethyl)pyrimidin-2-yl]amino]methyl]benzenesulfonamide?
The InChIKey is OYEYWQUXZXDECJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17F3N4O2S/c20-19(21,22)17-10-11-23-18(26-17)24-12-15-6-8-16(9-7-15)29(27,28)25-13-14-4-2-1-3-5-14/h1-11,25H,12-13H2,(H,23,24,26).
What are the key properties of N-benzyl-4-[[[4-(trifluoromethyl)pyrimidin-2-yl]amino]methyl]benzenesulfonamide?
N-benzyl-4-[[[4-(trifluoromethyl)pyrimidin-2-yl]amino]methyl]benzenesulfonamide has a molecular weight of 422.43 g/mol, XLogP of 3.59, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-4-[[[4-(trifluoromethyl)pyrimidin-2-yl]amino]methyl]benzenesulfonamide is sourced from PubChem (CID 25073831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).