3-chloro-2-methyl-N-[3-[1-[3-(trifluoromethyl)phenyl]sulfanylethyl]-1,2,4-thiadiazol-5-yl]benzenesulfonamide

C18H15ClF3N3O2S3 — CID 21081414

IUPAC3-chloro-2-methyl-N-[3-[1-[3-(trifluoromethyl)phenyl]sulfanylethyl]-1,2,4-thiadiazol-5-yl]benzenesulfonamide
SMILESCc1c(Cl)cccc1S(=O)(=O)Nc1nc(C(C)Sc2cccc(C(F)(F)F)c2)ns1
InChIInChI=1S/C18H15ClF3N3O2S3/c1-10-14(19)7-4-8-15(10)30(26,27)25-17-23-16(24-29-17)11(2)28-13-6-3-5-12(9-13)18(20,21)22/h3-9,11H,1-2H3,(H,23,24,25)
InChIKeyLVSLXTRZJOQCMI-UHFFFAOYSA-N
MW493.99 g/mol
LogP6.17
Rot. Bonds6

About 3-chloro-2-methyl-N-[3-[1-[3-(trifluoromethyl)phenyl]sulfanylethyl]-1,2,4-thiadiazol-5-yl]benzenesulfonamide

3-chloro-2-methyl-N-[3-[1-[3-(trifluoromethyl)phenyl]sulfanylethyl]-1,2,4-thiadiazol-5-yl]benzenesulfonamide (PubChem CID 21081414) has the molecular formula C18H15ClF3N3O2S3 and a molecular weight of 493.99 g/mol. Its IUPAC name is 3-chloro-2-methyl-N-[3-[1-[3-(trifluoromethyl)phenyl]sulfanylethyl]-1,2,4-thiadiazol-5-yl]benzenesulfonamide.

Molecular Properties

Compound Name3-chloro-2-methyl-N-[3-[1-[3-(trifluoromethyl)phenyl]sulfanylethyl]-1,2,4-thiadiazol-5-yl]benzenesulfonamide
PubChem CID21081414
Molecular FormulaC18H15ClF3N3O2S3
Molecular Weight493.99 g/mol
Exact Mass493.00
IUPAC Name3-chloro-2-methyl-N-[3-[1-[3-(trifluoromethyl)phenyl]sulfanylethyl]-1,2,4-thiadiazol-5-yl]benzenesulfonamide
SMILESCc1c(Cl)cccc1S(=O)(=O)Nc1nc(C(C)Sc2cccc(C(F)(F)F)c2)ns1
InChIInChI=1S/C18H15ClF3N3O2S3/c1-10-14(19)7-4-8-15(10)30(26,27)25-17-23-16(24-29-17)11(2)28-13-6-3-5-12(9-13)18(20,21)22/h3-9,11H,1-2H3,(H,23,24,25)
InChIKeyLVSLXTRZJOQCMI-UHFFFAOYSA-N
XLogP6.17
TPSA71.95 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500493.99
LogP ≤ 56.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-chloro-2-methyl-N-[3-[1-[3-(trifluoromethyl)phenyl]sulfanylethyl]-1,2,4-thiadiazol-5-yl]benzenesulfonamide?
The IUPAC name of 3-chloro-2-methyl-N-[3-[1-[3-(trifluoromethyl)phenyl]sulfanylethyl]-1,2,4-thiadiazol-5-yl]benzenesulfonamide (CID 21081414) is 3-chloro-2-methyl-N-[3-[1-[3-(trifluoromethyl)phenyl]sulfanylethyl]-1,2,4-thiadiazol-5-yl]benzenesulfonamide.
What is the SMILES notation for 3-chloro-2-methyl-N-[3-[1-[3-(trifluoromethyl)phenyl]sulfanylethyl]-1,2,4-thiadiazol-5-yl]benzenesulfonamide?
The canonical SMILES for 3-chloro-2-methyl-N-[3-[1-[3-(trifluoromethyl)phenyl]sulfanylethyl]-1,2,4-thiadiazol-5-yl]benzenesulfonamide is Cc1c(Cl)cccc1S(=O)(=O)Nc1nc(C(C)Sc2cccc(C(F)(F)F)c2)ns1.
What is the InChIKey of 3-chloro-2-methyl-N-[3-[1-[3-(trifluoromethyl)phenyl]sulfanylethyl]-1,2,4-thiadiazol-5-yl]benzenesulfonamide?
The InChIKey is LVSLXTRZJOQCMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15ClF3N3O2S3/c1-10-14(19)7-4-8-15(10)30(26,27)25-17-23-16(24-29-17)11(2)28-13-6-3-5-12(9-13)18(20,21)22/h3-9,11H,1-2H3,(H,23,24,25).
What are the key properties of 3-chloro-2-methyl-N-[3-[1-[3-(trifluoromethyl)phenyl]sulfanylethyl]-1,2,4-thiadiazol-5-yl]benzenesulfonamide?
3-chloro-2-methyl-N-[3-[1-[3-(trifluoromethyl)phenyl]sulfanylethyl]-1,2,4-thiadiazol-5-yl]benzenesulfonamide has a molecular weight of 493.99 g/mol, XLogP of 6.17, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-2-methyl-N-[3-[1-[3-(trifluoromethyl)phenyl]sulfanylethyl]-1,2,4-thiadiazol-5-yl]benzenesulfonamide is sourced from PubChem (CID 21081414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).