N-[(4-chlorophenyl)-[2-(trifluoromethyl)pyrimidin-4-yl]methyl]-2-methylpropane-2-sulfinamide

C16H17ClF3N3OS — CID 166110904

IUPACN-[(4-chlorophenyl)-[2-(trifluoromethyl)pyrimidin-4-yl]methyl]-2-methylpropane-2-sulfinamide
SMILESCC(C)(C)S(=O)NC(c1ccc(Cl)cc1)c1ccnc(C(F)(F)F)n1
InChIInChI=1S/C16H17ClF3N3OS/c1-15(2,3)25(24)23-13(10-4-6-11(17)7-5-10)12-8-9-21-14(22-12)16(18,19)20/h4-9,13,23H,1-3H3
InChIKeyCYSYAMDBVQNLJG-UHFFFAOYSA-N
MW391.85 g/mol
LogP4.29
Rot. Bonds4

About N-[(4-chlorophenyl)-[2-(trifluoromethyl)pyrimidin-4-yl]methyl]-2-methylpropane-2-sulfinamide

N-[(4-chlorophenyl)-[2-(trifluoromethyl)pyrimidin-4-yl]methyl]-2-methylpropane-2-sulfinamide (PubChem CID 166110904) has the molecular formula C16H17ClF3N3OS and a molecular weight of 391.85 g/mol. Its IUPAC name is N-[(4-chlorophenyl)-[2-(trifluoromethyl)pyrimidin-4-yl]methyl]-2-methylpropane-2-sulfinamide.

Molecular Properties

Compound NameN-[(4-chlorophenyl)-[2-(trifluoromethyl)pyrimidin-4-yl]methyl]-2-methylpropane-2-sulfinamide
PubChem CID166110904
Molecular FormulaC16H17ClF3N3OS
Molecular Weight391.85 g/mol
Exact Mass391.07
IUPAC NameN-[(4-chlorophenyl)-[2-(trifluoromethyl)pyrimidin-4-yl]methyl]-2-methylpropane-2-sulfinamide
SMILESCC(C)(C)S(=O)NC(c1ccc(Cl)cc1)c1ccnc(C(F)(F)F)n1
InChIInChI=1S/C16H17ClF3N3OS/c1-15(2,3)25(24)23-13(10-4-6-11(17)7-5-10)12-8-9-21-14(22-12)16(18,19)20/h4-9,13,23H,1-3H3
InChIKeyCYSYAMDBVQNLJG-UHFFFAOYSA-N
XLogP4.29
TPSA54.88 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.85
LogP ≤ 54.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[(4-chlorophenyl)-[2-(trifluoromethyl)pyrimidin-4-yl]methyl]-2-methylpropane-2-sulfinamide?
The IUPAC name of N-[(4-chlorophenyl)-[2-(trifluoromethyl)pyrimidin-4-yl]methyl]-2-methylpropane-2-sulfinamide (CID 166110904) is N-[(4-chlorophenyl)-[2-(trifluoromethyl)pyrimidin-4-yl]methyl]-2-methylpropane-2-sulfinamide.
What is the SMILES notation for N-[(4-chlorophenyl)-[2-(trifluoromethyl)pyrimidin-4-yl]methyl]-2-methylpropane-2-sulfinamide?
The canonical SMILES for N-[(4-chlorophenyl)-[2-(trifluoromethyl)pyrimidin-4-yl]methyl]-2-methylpropane-2-sulfinamide is CC(C)(C)S(=O)NC(c1ccc(Cl)cc1)c1ccnc(C(F)(F)F)n1.
What is the InChIKey of N-[(4-chlorophenyl)-[2-(trifluoromethyl)pyrimidin-4-yl]methyl]-2-methylpropane-2-sulfinamide?
The InChIKey is CYSYAMDBVQNLJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17ClF3N3OS/c1-15(2,3)25(24)23-13(10-4-6-11(17)7-5-10)12-8-9-21-14(22-12)16(18,19)20/h4-9,13,23H,1-3H3.
What are the key properties of N-[(4-chlorophenyl)-[2-(trifluoromethyl)pyrimidin-4-yl]methyl]-2-methylpropane-2-sulfinamide?
N-[(4-chlorophenyl)-[2-(trifluoromethyl)pyrimidin-4-yl]methyl]-2-methylpropane-2-sulfinamide has a molecular weight of 391.85 g/mol, XLogP of 4.29, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-chlorophenyl)-[2-(trifluoromethyl)pyrimidin-4-yl]methyl]-2-methylpropane-2-sulfinamide is sourced from PubChem (CID 166110904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).