(3S)-N-[2-(3-methoxyphenoxy)-5-(trifluoromethyl)phenyl]-1,1-dioxothiolane-3-carboxamide

C19H18F3NO5S — CID 26201209

IUPAC(3S)-N-[2-(3-methoxyphenoxy)-5-(trifluoromethyl)phenyl]-1,1-dioxothiolane-3-carboxamide
SMILESCOc1cccc(Oc2ccc(C(F)(F)F)cc2NC(=O)[C@@H]2CCS(=O)(=O)C2)c1
InChIInChI=1S/C19H18F3NO5S/c1-27-14-3-2-4-15(10-14)28-17-6-5-13(19(20,21)22)9-16(17)23-18(24)12-7-8-29(25,26)11-12/h2-6,9-10,12H,7-8,11H2,1H3,(H,23,24)/t12-/m1/s1
InChIKeyBRPPTJGGOILRFJ-GFCCVEGCSA-N
MW429.42 g/mol
LogP3.88
Rot. Bonds5

About (3S)-N-[2-(3-methoxyphenoxy)-5-(trifluoromethyl)phenyl]-1,1-dioxothiolane-3-carboxamide

(3S)-N-[2-(3-methoxyphenoxy)-5-(trifluoromethyl)phenyl]-1,1-dioxothiolane-3-carboxamide (PubChem CID 26201209) has the molecular formula C19H18F3NO5S and a molecular weight of 429.42 g/mol. Its IUPAC name is (3S)-N-[2-(3-methoxyphenoxy)-5-(trifluoromethyl)phenyl]-1,1-dioxothiolane-3-carboxamide.

Molecular Properties

Compound Name(3S)-N-[2-(3-methoxyphenoxy)-5-(trifluoromethyl)phenyl]-1,1-dioxothiolane-3-carboxamide
PubChem CID26201209
Molecular FormulaC19H18F3NO5S
Molecular Weight429.42 g/mol
Exact Mass429.09
IUPAC Name(3S)-N-[2-(3-methoxyphenoxy)-5-(trifluoromethyl)phenyl]-1,1-dioxothiolane-3-carboxamide
SMILESCOc1cccc(Oc2ccc(C(F)(F)F)cc2NC(=O)[C@@H]2CCS(=O)(=O)C2)c1
InChIInChI=1S/C19H18F3NO5S/c1-27-14-3-2-4-15(10-14)28-17-6-5-13(19(20,21)22)9-16(17)23-18(24)12-7-8-29(25,26)11-12/h2-6,9-10,12H,7-8,11H2,1H3,(H,23,24)/t12-/m1/s1
InChIKeyBRPPTJGGOILRFJ-GFCCVEGCSA-N
XLogP3.88
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.42
LogP ≤ 53.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (3S)-N-[2-(3-methoxyphenoxy)-5-(trifluoromethyl)phenyl]-1,1-dioxothiolane-3-carboxamide?
The IUPAC name of (3S)-N-[2-(3-methoxyphenoxy)-5-(trifluoromethyl)phenyl]-1,1-dioxothiolane-3-carboxamide (CID 26201209) is (3S)-N-[2-(3-methoxyphenoxy)-5-(trifluoromethyl)phenyl]-1,1-dioxothiolane-3-carboxamide.
What is the SMILES notation for (3S)-N-[2-(3-methoxyphenoxy)-5-(trifluoromethyl)phenyl]-1,1-dioxothiolane-3-carboxamide?
The canonical SMILES for (3S)-N-[2-(3-methoxyphenoxy)-5-(trifluoromethyl)phenyl]-1,1-dioxothiolane-3-carboxamide is COc1cccc(Oc2ccc(C(F)(F)F)cc2NC(=O)[C@@H]2CCS(=O)(=O)C2)c1.
What is the InChIKey of (3S)-N-[2-(3-methoxyphenoxy)-5-(trifluoromethyl)phenyl]-1,1-dioxothiolane-3-carboxamide?
The InChIKey is BRPPTJGGOILRFJ-GFCCVEGCSA-N. The full InChI is InChI=1S/C19H18F3NO5S/c1-27-14-3-2-4-15(10-14)28-17-6-5-13(19(20,21)22)9-16(17)23-18(24)12-7-8-29(25,26)11-12/h2-6,9-10,12H,7-8,11H2,1H3,(H,23,24)/t12-/m1/s1.
What are the key properties of (3S)-N-[2-(3-methoxyphenoxy)-5-(trifluoromethyl)phenyl]-1,1-dioxothiolane-3-carboxamide?
(3S)-N-[2-(3-methoxyphenoxy)-5-(trifluoromethyl)phenyl]-1,1-dioxothiolane-3-carboxamide has a molecular weight of 429.42 g/mol, XLogP of 3.88, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-N-[2-(3-methoxyphenoxy)-5-(trifluoromethyl)phenyl]-1,1-dioxothiolane-3-carboxamide is sourced from PubChem (CID 26201209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).