2-[[[2-chloro-5-(trifluoromethyl)pyrimidin-4-yl]amino]methyl]benzenesulfonamide

C12H10ClF3N4O2S — CID 90828656

IUPAC2-[[[2-chloro-5-(trifluoromethyl)pyrimidin-4-yl]amino]methyl]benzenesulfonamide
SMILESNS(=O)(=O)c1ccccc1CNc1nc(Cl)ncc1C(F)(F)F
InChIInChI=1S/C12H10ClF3N4O2S/c13-11-19-6-8(12(14,15)16)10(20-11)18-5-7-3-1-2-4-9(7)23(17,21)22/h1-4,6H,5H2,(H2,17,21,22)(H,18,19,20)
InChIKeyFYLDYETVHLKWRQ-UHFFFAOYSA-N
MW366.75 g/mol
LogP2.41
Rot. Bonds4

About 2-[[[2-chloro-5-(trifluoromethyl)pyrimidin-4-yl]amino]methyl]benzenesulfonamide

2-[[[2-chloro-5-(trifluoromethyl)pyrimidin-4-yl]amino]methyl]benzenesulfonamide (PubChem CID 90828656) has the molecular formula C12H10ClF3N4O2S and a molecular weight of 366.75 g/mol. Its IUPAC name is 2-[[[2-chloro-5-(trifluoromethyl)pyrimidin-4-yl]amino]methyl]benzenesulfonamide.

Molecular Properties

Compound Name2-[[[2-chloro-5-(trifluoromethyl)pyrimidin-4-yl]amino]methyl]benzenesulfonamide
PubChem CID90828656
Molecular FormulaC12H10ClF3N4O2S
Molecular Weight366.75 g/mol
Exact Mass366.02
IUPAC Name2-[[[2-chloro-5-(trifluoromethyl)pyrimidin-4-yl]amino]methyl]benzenesulfonamide
SMILESNS(=O)(=O)c1ccccc1CNc1nc(Cl)ncc1C(F)(F)F
InChIInChI=1S/C12H10ClF3N4O2S/c13-11-19-6-8(12(14,15)16)10(20-11)18-5-7-3-1-2-4-9(7)23(17,21)22/h1-4,6H,5H2,(H2,17,21,22)(H,18,19,20)
InChIKeyFYLDYETVHLKWRQ-UHFFFAOYSA-N
XLogP2.41
TPSA97.97 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.75
LogP ≤ 52.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[[[2-chloro-5-(trifluoromethyl)pyrimidin-4-yl]amino]methyl]benzenesulfonamide?
The IUPAC name of 2-[[[2-chloro-5-(trifluoromethyl)pyrimidin-4-yl]amino]methyl]benzenesulfonamide (CID 90828656) is 2-[[[2-chloro-5-(trifluoromethyl)pyrimidin-4-yl]amino]methyl]benzenesulfonamide.
What is the SMILES notation for 2-[[[2-chloro-5-(trifluoromethyl)pyrimidin-4-yl]amino]methyl]benzenesulfonamide?
The canonical SMILES for 2-[[[2-chloro-5-(trifluoromethyl)pyrimidin-4-yl]amino]methyl]benzenesulfonamide is NS(=O)(=O)c1ccccc1CNc1nc(Cl)ncc1C(F)(F)F.
What is the InChIKey of 2-[[[2-chloro-5-(trifluoromethyl)pyrimidin-4-yl]amino]methyl]benzenesulfonamide?
The InChIKey is FYLDYETVHLKWRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10ClF3N4O2S/c13-11-19-6-8(12(14,15)16)10(20-11)18-5-7-3-1-2-4-9(7)23(17,21)22/h1-4,6H,5H2,(H2,17,21,22)(H,18,19,20).
What are the key properties of 2-[[[2-chloro-5-(trifluoromethyl)pyrimidin-4-yl]amino]methyl]benzenesulfonamide?
2-[[[2-chloro-5-(trifluoromethyl)pyrimidin-4-yl]amino]methyl]benzenesulfonamide has a molecular weight of 366.75 g/mol, XLogP of 2.41, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[[2-chloro-5-(trifluoromethyl)pyrimidin-4-yl]amino]methyl]benzenesulfonamide is sourced from PubChem (CID 90828656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).