(S)-N-[(R)-(4-chlorophenyl)-[4-(trifluoromethyl)phenyl]methyl]-2-methylpropane-2-sulfinamide

C18H19ClF3NOS — CID 135006846

IUPAC(S)-N-[(R)-(4-chlorophenyl)-[4-(trifluoromethyl)phenyl]methyl]-2-methylpropane-2-sulfinamide
SMILESCC(C)(C)[S@](=O)N[C@@H](c1ccc(Cl)cc1)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C18H19ClF3NOS/c1-17(2,3)25(24)23-16(13-6-10-15(19)11-7-13)12-4-8-14(9-5-12)18(20,21)22/h4-11,16,23H,1-3H3/t16-,25+/m1/s1
InChIKeyVBMUVNDSTNKEQL-CPJLOUKISA-N
MW389.87 g/mol
LogP5.50
Rot. Bonds4

About (S)-N-[(R)-(4-chlorophenyl)-[4-(trifluoromethyl)phenyl]methyl]-2-methylpropane-2-sulfinamide

(S)-N-[(R)-(4-chlorophenyl)-[4-(trifluoromethyl)phenyl]methyl]-2-methylpropane-2-sulfinamide (PubChem CID 135006846) has the molecular formula C18H19ClF3NOS and a molecular weight of 389.87 g/mol. Its IUPAC name is (S)-N-[(R)-(4-chlorophenyl)-[4-(trifluoromethyl)phenyl]methyl]-2-methylpropane-2-sulfinamide.

Molecular Properties

Compound Name(S)-N-[(R)-(4-chlorophenyl)-[4-(trifluoromethyl)phenyl]methyl]-2-methylpropane-2-sulfinamide
PubChem CID135006846
Molecular FormulaC18H19ClF3NOS
Molecular Weight389.87 g/mol
Exact Mass389.08
IUPAC Name(S)-N-[(R)-(4-chlorophenyl)-[4-(trifluoromethyl)phenyl]methyl]-2-methylpropane-2-sulfinamide
SMILESCC(C)(C)[S@](=O)N[C@@H](c1ccc(Cl)cc1)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C18H19ClF3NOS/c1-17(2,3)25(24)23-16(13-6-10-15(19)11-7-13)12-4-8-14(9-5-12)18(20,21)22/h4-11,16,23H,1-3H3/t16-,25+/m1/s1
InChIKeyVBMUVNDSTNKEQL-CPJLOUKISA-N
XLogP5.50
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500389.87
LogP ≤ 55.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of (S)-N-[(R)-(4-chlorophenyl)-[4-(trifluoromethyl)phenyl]methyl]-2-methylpropane-2-sulfinamide?
The IUPAC name of (S)-N-[(R)-(4-chlorophenyl)-[4-(trifluoromethyl)phenyl]methyl]-2-methylpropane-2-sulfinamide (CID 135006846) is (S)-N-[(R)-(4-chlorophenyl)-[4-(trifluoromethyl)phenyl]methyl]-2-methylpropane-2-sulfinamide.
What is the SMILES notation for (S)-N-[(R)-(4-chlorophenyl)-[4-(trifluoromethyl)phenyl]methyl]-2-methylpropane-2-sulfinamide?
The canonical SMILES for (S)-N-[(R)-(4-chlorophenyl)-[4-(trifluoromethyl)phenyl]methyl]-2-methylpropane-2-sulfinamide is CC(C)(C)[S@](=O)N[C@@H](c1ccc(Cl)cc1)c1ccc(C(F)(F)F)cc1.
What is the InChIKey of (S)-N-[(R)-(4-chlorophenyl)-[4-(trifluoromethyl)phenyl]methyl]-2-methylpropane-2-sulfinamide?
The InChIKey is VBMUVNDSTNKEQL-CPJLOUKISA-N. The full InChI is InChI=1S/C18H19ClF3NOS/c1-17(2,3)25(24)23-16(13-6-10-15(19)11-7-13)12-4-8-14(9-5-12)18(20,21)22/h4-11,16,23H,1-3H3/t16-,25+/m1/s1.
What are the key properties of (S)-N-[(R)-(4-chlorophenyl)-[4-(trifluoromethyl)phenyl]methyl]-2-methylpropane-2-sulfinamide?
(S)-N-[(R)-(4-chlorophenyl)-[4-(trifluoromethyl)phenyl]methyl]-2-methylpropane-2-sulfinamide has a molecular weight of 389.87 g/mol, XLogP of 5.50, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (S)-N-[(R)-(4-chlorophenyl)-[4-(trifluoromethyl)phenyl]methyl]-2-methylpropane-2-sulfinamide is sourced from PubChem (CID 135006846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).