2-chloro-N-[3,5-dichloro-4-[(5-chloro-1,3-benzothiazol-2-yl)sulfanyl]phenyl]-4-(trifluoromethyl)benzenesulfonamide

C20H9Cl4F3N2O2S3 — CID 10121544

IUPAC2-chloro-N-[3,5-dichloro-4-[(5-chloro-1,3-benzothiazol-2-yl)sulfanyl]phenyl]-4-(trifluoromethyl)benzenesulfonamide
SMILESO=S(=O)(Nc1cc(Cl)c(Sc2nc3cc(Cl)ccc3s2)c(Cl)c1)c1ccc(C(F)(F)F)cc1Cl
InChIInChI=1S/C20H9Cl4F3N2O2S3/c21-10-2-3-16-15(6-10)28-19(32-16)33-18-13(23)7-11(8-14(18)24)29-34(30,31)17-4-1-9(5-12(17)22)20(25,26)27/h1-8,29H
InChIKeyVEIPRTWWIUQOIN-UHFFFAOYSA-N
MW604.31 g/mol
LogP8.88
Rot. Bonds5

About 2-chloro-N-[3,5-dichloro-4-[(5-chloro-1,3-benzothiazol-2-yl)sulfanyl]phenyl]-4-(trifluoromethyl)benzenesulfonamide

2-chloro-N-[3,5-dichloro-4-[(5-chloro-1,3-benzothiazol-2-yl)sulfanyl]phenyl]-4-(trifluoromethyl)benzenesulfonamide (PubChem CID 10121544) has the molecular formula C20H9Cl4F3N2O2S3 and a molecular weight of 604.31 g/mol. Its IUPAC name is 2-chloro-N-[3,5-dichloro-4-[(5-chloro-1,3-benzothiazol-2-yl)sulfanyl]phenyl]-4-(trifluoromethyl)benzenesulfonamide.

Molecular Properties

Compound Name2-chloro-N-[3,5-dichloro-4-[(5-chloro-1,3-benzothiazol-2-yl)sulfanyl]phenyl]-4-(trifluoromethyl)benzenesulfonamide
PubChem CID10121544
Molecular FormulaC20H9Cl4F3N2O2S3
Molecular Weight604.31 g/mol
Exact Mass601.85
IUPAC Name2-chloro-N-[3,5-dichloro-4-[(5-chloro-1,3-benzothiazol-2-yl)sulfanyl]phenyl]-4-(trifluoromethyl)benzenesulfonamide
SMILESO=S(=O)(Nc1cc(Cl)c(Sc2nc3cc(Cl)ccc3s2)c(Cl)c1)c1ccc(C(F)(F)F)cc1Cl
InChIInChI=1S/C20H9Cl4F3N2O2S3/c21-10-2-3-16-15(6-10)28-19(32-16)33-18-13(23)7-11(8-14(18)24)29-34(30,31)17-4-1-9(5-12(17)22)20(25,26)27/h1-8,29H
InChIKeyVEIPRTWWIUQOIN-UHFFFAOYSA-N
XLogP8.88
TPSA59.06 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500604.31
LogP ≤ 58.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[3,5-dichloro-4-[(5-chloro-1,3-benzothiazol-2-yl)sulfanyl]phenyl]-4-(trifluoromethyl)benzenesulfonamide?
The IUPAC name of 2-chloro-N-[3,5-dichloro-4-[(5-chloro-1,3-benzothiazol-2-yl)sulfanyl]phenyl]-4-(trifluoromethyl)benzenesulfonamide (CID 10121544) is 2-chloro-N-[3,5-dichloro-4-[(5-chloro-1,3-benzothiazol-2-yl)sulfanyl]phenyl]-4-(trifluoromethyl)benzenesulfonamide.
What is the SMILES notation for 2-chloro-N-[3,5-dichloro-4-[(5-chloro-1,3-benzothiazol-2-yl)sulfanyl]phenyl]-4-(trifluoromethyl)benzenesulfonamide?
The canonical SMILES for 2-chloro-N-[3,5-dichloro-4-[(5-chloro-1,3-benzothiazol-2-yl)sulfanyl]phenyl]-4-(trifluoromethyl)benzenesulfonamide is O=S(=O)(Nc1cc(Cl)c(Sc2nc3cc(Cl)ccc3s2)c(Cl)c1)c1ccc(C(F)(F)F)cc1Cl.
What is the InChIKey of 2-chloro-N-[3,5-dichloro-4-[(5-chloro-1,3-benzothiazol-2-yl)sulfanyl]phenyl]-4-(trifluoromethyl)benzenesulfonamide?
The InChIKey is VEIPRTWWIUQOIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H9Cl4F3N2O2S3/c21-10-2-3-16-15(6-10)28-19(32-16)33-18-13(23)7-11(8-14(18)24)29-34(30,31)17-4-1-9(5-12(17)22)20(25,26)27/h1-8,29H.
What are the key properties of 2-chloro-N-[3,5-dichloro-4-[(5-chloro-1,3-benzothiazol-2-yl)sulfanyl]phenyl]-4-(trifluoromethyl)benzenesulfonamide?
2-chloro-N-[3,5-dichloro-4-[(5-chloro-1,3-benzothiazol-2-yl)sulfanyl]phenyl]-4-(trifluoromethyl)benzenesulfonamide has a molecular weight of 604.31 g/mol, XLogP of 8.88, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-[3,5-dichloro-4-[(5-chloro-1,3-benzothiazol-2-yl)sulfanyl]phenyl]-4-(trifluoromethyl)benzenesulfonamide is sourced from PubChem (CID 10121544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).