N-(2-chloro-5-pyrrolidin-1-ylsulfonylphenyl)-2-[3-(trifluoromethyl)phenyl]sulfanylacetamide

C19H18ClF3N2O3S2 — CID 4870003

IUPACN-(2-chloro-5-pyrrolidin-1-ylsulfonylphenyl)-2-[3-(trifluoromethyl)phenyl]sulfanylacetamide
SMILESO=C(CSc1cccc(C(F)(F)F)c1)Nc1cc(S(=O)(=O)N2CCCC2)ccc1Cl
InChIInChI=1S/C19H18ClF3N2O3S2/c20-16-7-6-15(30(27,28)25-8-1-2-9-25)11-17(16)24-18(26)12-29-14-5-3-4-13(10-14)19(21,22)23/h3-7,10-11H,1-2,8-9,12H2,(H,24,26)
InChIKeyDXPHYKZNOYWLAX-UHFFFAOYSA-N
MW478.95 g/mol
LogP4.87
Rot. Bonds6

About N-(2-chloro-5-pyrrolidin-1-ylsulfonylphenyl)-2-[3-(trifluoromethyl)phenyl]sulfanylacetamide

N-(2-chloro-5-pyrrolidin-1-ylsulfonylphenyl)-2-[3-(trifluoromethyl)phenyl]sulfanylacetamide (PubChem CID 4870003) has the molecular formula C19H18ClF3N2O3S2 and a molecular weight of 478.95 g/mol. Its IUPAC name is N-(2-chloro-5-pyrrolidin-1-ylsulfonylphenyl)-2-[3-(trifluoromethyl)phenyl]sulfanylacetamide.

Molecular Properties

Compound NameN-(2-chloro-5-pyrrolidin-1-ylsulfonylphenyl)-2-[3-(trifluoromethyl)phenyl]sulfanylacetamide
PubChem CID4870003
Molecular FormulaC19H18ClF3N2O3S2
Molecular Weight478.95 g/mol
Exact Mass478.04
IUPAC NameN-(2-chloro-5-pyrrolidin-1-ylsulfonylphenyl)-2-[3-(trifluoromethyl)phenyl]sulfanylacetamide
SMILESO=C(CSc1cccc(C(F)(F)F)c1)Nc1cc(S(=O)(=O)N2CCCC2)ccc1Cl
InChIInChI=1S/C19H18ClF3N2O3S2/c20-16-7-6-15(30(27,28)25-8-1-2-9-25)11-17(16)24-18(26)12-29-14-5-3-4-13(10-14)19(21,22)23/h3-7,10-11H,1-2,8-9,12H2,(H,24,26)
InChIKeyDXPHYKZNOYWLAX-UHFFFAOYSA-N
XLogP4.87
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.95
LogP ≤ 54.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-(2-chloro-5-pyrrolidin-1-ylsulfonylphenyl)-2-[3-(trifluoromethyl)phenyl]sulfanylacetamide?
The IUPAC name of N-(2-chloro-5-pyrrolidin-1-ylsulfonylphenyl)-2-[3-(trifluoromethyl)phenyl]sulfanylacetamide (CID 4870003) is N-(2-chloro-5-pyrrolidin-1-ylsulfonylphenyl)-2-[3-(trifluoromethyl)phenyl]sulfanylacetamide.
What is the SMILES notation for N-(2-chloro-5-pyrrolidin-1-ylsulfonylphenyl)-2-[3-(trifluoromethyl)phenyl]sulfanylacetamide?
The canonical SMILES for N-(2-chloro-5-pyrrolidin-1-ylsulfonylphenyl)-2-[3-(trifluoromethyl)phenyl]sulfanylacetamide is O=C(CSc1cccc(C(F)(F)F)c1)Nc1cc(S(=O)(=O)N2CCCC2)ccc1Cl.
What is the InChIKey of N-(2-chloro-5-pyrrolidin-1-ylsulfonylphenyl)-2-[3-(trifluoromethyl)phenyl]sulfanylacetamide?
The InChIKey is DXPHYKZNOYWLAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18ClF3N2O3S2/c20-16-7-6-15(30(27,28)25-8-1-2-9-25)11-17(16)24-18(26)12-29-14-5-3-4-13(10-14)19(21,22)23/h3-7,10-11H,1-2,8-9,12H2,(H,24,26).
What are the key properties of N-(2-chloro-5-pyrrolidin-1-ylsulfonylphenyl)-2-[3-(trifluoromethyl)phenyl]sulfanylacetamide?
N-(2-chloro-5-pyrrolidin-1-ylsulfonylphenyl)-2-[3-(trifluoromethyl)phenyl]sulfanylacetamide has a molecular weight of 478.95 g/mol, XLogP of 4.87, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-chloro-5-pyrrolidin-1-ylsulfonylphenyl)-2-[3-(trifluoromethyl)phenyl]sulfanylacetamide is sourced from PubChem (CID 4870003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).