(3S)-2-benzyl-5-tert-butyl-3-[[4-(trifluoromethyl)phenyl]methyl]-1,2,5-thiadiazolidine 1,1-dioxide

C21H25F3N2O2S — CID 134955801

IUPAC(3S)-2-benzyl-5-tert-butyl-3-[[4-(trifluoromethyl)phenyl]methyl]-1,2,5-thiadiazolidine 1,1-dioxide
SMILESCC(C)(C)N1C[C@H](Cc2ccc(C(F)(F)F)cc2)N(Cc2ccccc2)S1(=O)=O
InChIInChI=1S/C21H25F3N2O2S/c1-20(2,3)26-15-19(13-16-9-11-18(12-10-16)21(22,23)24)25(29(26,27)28)14-17-7-5-4-6-8-17/h4-12,19H,13-15H2,1-3H3/t19-/m0/s1
InChIKeyMAXDFLVDGOEQQX-IBGZPJMESA-N
MW426.50 g/mol
LogP4.48
Rot. Bonds4

About (3S)-2-benzyl-5-tert-butyl-3-[[4-(trifluoromethyl)phenyl]methyl]-1,2,5-thiadiazolidine 1,1-dioxide

(3S)-2-benzyl-5-tert-butyl-3-[[4-(trifluoromethyl)phenyl]methyl]-1,2,5-thiadiazolidine 1,1-dioxide (PubChem CID 134955801) has the molecular formula C21H25F3N2O2S and a molecular weight of 426.50 g/mol. Its IUPAC name is (3S)-2-benzyl-5-tert-butyl-3-[[4-(trifluoromethyl)phenyl]methyl]-1,2,5-thiadiazolidine 1,1-dioxide.

Molecular Properties

Compound Name(3S)-2-benzyl-5-tert-butyl-3-[[4-(trifluoromethyl)phenyl]methyl]-1,2,5-thiadiazolidine 1,1-dioxide
PubChem CID134955801
Molecular FormulaC21H25F3N2O2S
Molecular Weight426.50 g/mol
Exact Mass426.16
IUPAC Name(3S)-2-benzyl-5-tert-butyl-3-[[4-(trifluoromethyl)phenyl]methyl]-1,2,5-thiadiazolidine 1,1-dioxide
SMILESCC(C)(C)N1C[C@H](Cc2ccc(C(F)(F)F)cc2)N(Cc2ccccc2)S1(=O)=O
InChIInChI=1S/C21H25F3N2O2S/c1-20(2,3)26-15-19(13-16-9-11-18(12-10-16)21(22,23)24)25(29(26,27)28)14-17-7-5-4-6-8-17/h4-12,19H,13-15H2,1-3H3/t19-/m0/s1
InChIKeyMAXDFLVDGOEQQX-IBGZPJMESA-N
XLogP4.48
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.50
LogP ≤ 54.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (3S)-2-benzyl-5-tert-butyl-3-[[4-(trifluoromethyl)phenyl]methyl]-1,2,5-thiadiazolidine 1,1-dioxide?
The IUPAC name of (3S)-2-benzyl-5-tert-butyl-3-[[4-(trifluoromethyl)phenyl]methyl]-1,2,5-thiadiazolidine 1,1-dioxide (CID 134955801) is (3S)-2-benzyl-5-tert-butyl-3-[[4-(trifluoromethyl)phenyl]methyl]-1,2,5-thiadiazolidine 1,1-dioxide.
What is the SMILES notation for (3S)-2-benzyl-5-tert-butyl-3-[[4-(trifluoromethyl)phenyl]methyl]-1,2,5-thiadiazolidine 1,1-dioxide?
The canonical SMILES for (3S)-2-benzyl-5-tert-butyl-3-[[4-(trifluoromethyl)phenyl]methyl]-1,2,5-thiadiazolidine 1,1-dioxide is CC(C)(C)N1C[C@H](Cc2ccc(C(F)(F)F)cc2)N(Cc2ccccc2)S1(=O)=O.
What is the InChIKey of (3S)-2-benzyl-5-tert-butyl-3-[[4-(trifluoromethyl)phenyl]methyl]-1,2,5-thiadiazolidine 1,1-dioxide?
The InChIKey is MAXDFLVDGOEQQX-IBGZPJMESA-N. The full InChI is InChI=1S/C21H25F3N2O2S/c1-20(2,3)26-15-19(13-16-9-11-18(12-10-16)21(22,23)24)25(29(26,27)28)14-17-7-5-4-6-8-17/h4-12,19H,13-15H2,1-3H3/t19-/m0/s1.
What are the key properties of (3S)-2-benzyl-5-tert-butyl-3-[[4-(trifluoromethyl)phenyl]methyl]-1,2,5-thiadiazolidine 1,1-dioxide?
(3S)-2-benzyl-5-tert-butyl-3-[[4-(trifluoromethyl)phenyl]methyl]-1,2,5-thiadiazolidine 1,1-dioxide has a molecular weight of 426.50 g/mol, XLogP of 4.48, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-2-benzyl-5-tert-butyl-3-[[4-(trifluoromethyl)phenyl]methyl]-1,2,5-thiadiazolidine 1,1-dioxide is sourced from PubChem (CID 134955801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).