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

C21H10Cl2F3N3O3S2 — CID 18511626

IUPAC2-chloro-N-[3-chloro-5-[(5-cyano-1,3-benzothiazol-2-yl)oxy]phenyl]-4-(trifluoromethyl)benzenesulfonamide
SMILESN#Cc1ccc2sc(Oc3cc(Cl)cc(NS(=O)(=O)c4ccc(C(F)(F)F)cc4Cl)c3)nc2c1
InChIInChI=1S/C21H10Cl2F3N3O3S2/c22-13-7-14(29-34(30,31)19-4-2-12(6-16(19)23)21(24,25)26)9-15(8-13)32-20-28-17-5-11(10-27)1-3-18(17)33-20/h1-9,29H
InChIKeyAQSKTQIBCKYAKJ-UHFFFAOYSA-N
MW544.36 g/mol
LogP7.09
Rot. Bonds5

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

2-chloro-N-[3-chloro-5-[(5-cyano-1,3-benzothiazol-2-yl)oxy]phenyl]-4-(trifluoromethyl)benzenesulfonamide (PubChem CID 18511626) has the molecular formula C21H10Cl2F3N3O3S2 and a molecular weight of 544.36 g/mol. Its IUPAC name is 2-chloro-N-[3-chloro-5-[(5-cyano-1,3-benzothiazol-2-yl)oxy]phenyl]-4-(trifluoromethyl)benzenesulfonamide.

Molecular Properties

Compound Name2-chloro-N-[3-chloro-5-[(5-cyano-1,3-benzothiazol-2-yl)oxy]phenyl]-4-(trifluoromethyl)benzenesulfonamide
PubChem CID18511626
Molecular FormulaC21H10Cl2F3N3O3S2
Molecular Weight544.36 g/mol
Exact Mass542.95
IUPAC Name2-chloro-N-[3-chloro-5-[(5-cyano-1,3-benzothiazol-2-yl)oxy]phenyl]-4-(trifluoromethyl)benzenesulfonamide
SMILESN#Cc1ccc2sc(Oc3cc(Cl)cc(NS(=O)(=O)c4ccc(C(F)(F)F)cc4Cl)c3)nc2c1
InChIInChI=1S/C21H10Cl2F3N3O3S2/c22-13-7-14(29-34(30,31)19-4-2-12(6-16(19)23)21(24,25)26)9-15(8-13)32-20-28-17-5-11(10-27)1-3-18(17)33-20/h1-9,29H
InChIKeyAQSKTQIBCKYAKJ-UHFFFAOYSA-N
XLogP7.09
TPSA92.08 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500544.36
LogP ≤ 57.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[3-chloro-5-[(5-cyano-1,3-benzothiazol-2-yl)oxy]phenyl]-4-(trifluoromethyl)benzenesulfonamide?
The IUPAC name of 2-chloro-N-[3-chloro-5-[(5-cyano-1,3-benzothiazol-2-yl)oxy]phenyl]-4-(trifluoromethyl)benzenesulfonamide (CID 18511626) is 2-chloro-N-[3-chloro-5-[(5-cyano-1,3-benzothiazol-2-yl)oxy]phenyl]-4-(trifluoromethyl)benzenesulfonamide.
What is the SMILES notation for 2-chloro-N-[3-chloro-5-[(5-cyano-1,3-benzothiazol-2-yl)oxy]phenyl]-4-(trifluoromethyl)benzenesulfonamide?
The canonical SMILES for 2-chloro-N-[3-chloro-5-[(5-cyano-1,3-benzothiazol-2-yl)oxy]phenyl]-4-(trifluoromethyl)benzenesulfonamide is N#Cc1ccc2sc(Oc3cc(Cl)cc(NS(=O)(=O)c4ccc(C(F)(F)F)cc4Cl)c3)nc2c1.
What is the InChIKey of 2-chloro-N-[3-chloro-5-[(5-cyano-1,3-benzothiazol-2-yl)oxy]phenyl]-4-(trifluoromethyl)benzenesulfonamide?
The InChIKey is AQSKTQIBCKYAKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H10Cl2F3N3O3S2/c22-13-7-14(29-34(30,31)19-4-2-12(6-16(19)23)21(24,25)26)9-15(8-13)32-20-28-17-5-11(10-27)1-3-18(17)33-20/h1-9,29H.
What are the key properties of 2-chloro-N-[3-chloro-5-[(5-cyano-1,3-benzothiazol-2-yl)oxy]phenyl]-4-(trifluoromethyl)benzenesulfonamide?
2-chloro-N-[3-chloro-5-[(5-cyano-1,3-benzothiazol-2-yl)oxy]phenyl]-4-(trifluoromethyl)benzenesulfonamide has a molecular weight of 544.36 g/mol, XLogP of 7.09, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-[3-chloro-5-[(5-cyano-1,3-benzothiazol-2-yl)oxy]phenyl]-4-(trifluoromethyl)benzenesulfonamide is sourced from PubChem (CID 18511626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).