2-chloro-N-[3-chloro-5-[(6-methoxy-1,3-benzothiazol-2-yl)oxy]phenyl]-4-(trifluoromethyl)benzenesulfonamide

C21H13Cl2F3N2O4S2 — CID 18511523

IUPAC2-chloro-N-[3-chloro-5-[(6-methoxy-1,3-benzothiazol-2-yl)oxy]phenyl]-4-(trifluoromethyl)benzenesulfonamide
SMILESCOc1ccc2nc(Oc3cc(Cl)cc(NS(=O)(=O)c4ccc(C(F)(F)F)cc4Cl)c3)sc2c1
InChIInChI=1S/C21H13Cl2F3N2O4S2/c1-31-14-3-4-17-18(10-14)33-20(27-17)32-15-8-12(22)7-13(9-15)28-34(29,30)19-5-2-11(6-16(19)23)21(24,25)26/h2-10,28H,1H3
InChIKeyBIELZUJMUDBWHS-UHFFFAOYSA-N
MW549.38 g/mol
LogP7.22
Rot. Bonds6

About 2-chloro-N-[3-chloro-5-[(6-methoxy-1,3-benzothiazol-2-yl)oxy]phenyl]-4-(trifluoromethyl)benzenesulfonamide

2-chloro-N-[3-chloro-5-[(6-methoxy-1,3-benzothiazol-2-yl)oxy]phenyl]-4-(trifluoromethyl)benzenesulfonamide (PubChem CID 18511523) has the molecular formula C21H13Cl2F3N2O4S2 and a molecular weight of 549.38 g/mol. Its IUPAC name is 2-chloro-N-[3-chloro-5-[(6-methoxy-1,3-benzothiazol-2-yl)oxy]phenyl]-4-(trifluoromethyl)benzenesulfonamide.

Molecular Properties

Compound Name2-chloro-N-[3-chloro-5-[(6-methoxy-1,3-benzothiazol-2-yl)oxy]phenyl]-4-(trifluoromethyl)benzenesulfonamide
PubChem CID18511523
Molecular FormulaC21H13Cl2F3N2O4S2
Molecular Weight549.38 g/mol
Exact Mass547.96
IUPAC Name2-chloro-N-[3-chloro-5-[(6-methoxy-1,3-benzothiazol-2-yl)oxy]phenyl]-4-(trifluoromethyl)benzenesulfonamide
SMILESCOc1ccc2nc(Oc3cc(Cl)cc(NS(=O)(=O)c4ccc(C(F)(F)F)cc4Cl)c3)sc2c1
InChIInChI=1S/C21H13Cl2F3N2O4S2/c1-31-14-3-4-17-18(10-14)33-20(27-17)32-15-8-12(22)7-13(9-15)28-34(29,30)19-5-2-11(6-16(19)23)21(24,25)26/h2-10,28H,1H3
InChIKeyBIELZUJMUDBWHS-UHFFFAOYSA-N
XLogP7.22
TPSA77.52 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500549.38
LogP ≤ 57.22
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-[(6-methoxy-1,3-benzothiazol-2-yl)oxy]phenyl]-4-(trifluoromethyl)benzenesulfonamide?
The IUPAC name of 2-chloro-N-[3-chloro-5-[(6-methoxy-1,3-benzothiazol-2-yl)oxy]phenyl]-4-(trifluoromethyl)benzenesulfonamide (CID 18511523) is 2-chloro-N-[3-chloro-5-[(6-methoxy-1,3-benzothiazol-2-yl)oxy]phenyl]-4-(trifluoromethyl)benzenesulfonamide.
What is the SMILES notation for 2-chloro-N-[3-chloro-5-[(6-methoxy-1,3-benzothiazol-2-yl)oxy]phenyl]-4-(trifluoromethyl)benzenesulfonamide?
The canonical SMILES for 2-chloro-N-[3-chloro-5-[(6-methoxy-1,3-benzothiazol-2-yl)oxy]phenyl]-4-(trifluoromethyl)benzenesulfonamide is COc1ccc2nc(Oc3cc(Cl)cc(NS(=O)(=O)c4ccc(C(F)(F)F)cc4Cl)c3)sc2c1.
What is the InChIKey of 2-chloro-N-[3-chloro-5-[(6-methoxy-1,3-benzothiazol-2-yl)oxy]phenyl]-4-(trifluoromethyl)benzenesulfonamide?
The InChIKey is BIELZUJMUDBWHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H13Cl2F3N2O4S2/c1-31-14-3-4-17-18(10-14)33-20(27-17)32-15-8-12(22)7-13(9-15)28-34(29,30)19-5-2-11(6-16(19)23)21(24,25)26/h2-10,28H,1H3.
What are the key properties of 2-chloro-N-[3-chloro-5-[(6-methoxy-1,3-benzothiazol-2-yl)oxy]phenyl]-4-(trifluoromethyl)benzenesulfonamide?
2-chloro-N-[3-chloro-5-[(6-methoxy-1,3-benzothiazol-2-yl)oxy]phenyl]-4-(trifluoromethyl)benzenesulfonamide has a molecular weight of 549.38 g/mol, XLogP of 7.22, 6 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-[(6-methoxy-1,3-benzothiazol-2-yl)oxy]phenyl]-4-(trifluoromethyl)benzenesulfonamide is sourced from PubChem (CID 18511523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).