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

C22H13Cl3F3NO4S2 — CID 87328528

IUPAC2-chloro-N-[3,5-dichloro-4-[(6-methoxy-1-benzothiophen-2-yl)oxy]phenyl]-4-(trifluoromethyl)benzenesulfonamide
SMILESCOc1ccc2cc(Oc3c(Cl)cc(NS(=O)(=O)c4ccc(C(F)(F)F)cc4Cl)cc3Cl)sc2c1
InChIInChI=1S/C22H13Cl3F3NO4S2/c1-32-14-4-2-11-6-20(34-18(11)10-14)33-21-16(24)8-13(9-17(21)25)29-35(30,31)19-5-3-12(7-15(19)23)22(26,27)28/h2-10,29H,1H3
InChIKeyVAZSDXXCFXUGIU-UHFFFAOYSA-N
MW582.84 g/mol
LogP8.48
Rot. Bonds6

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

2-chloro-N-[3,5-dichloro-4-[(6-methoxy-1-benzothiophen-2-yl)oxy]phenyl]-4-(trifluoromethyl)benzenesulfonamide (PubChem CID 87328528) has the molecular formula C22H13Cl3F3NO4S2 and a molecular weight of 582.84 g/mol. Its IUPAC name is 2-chloro-N-[3,5-dichloro-4-[(6-methoxy-1-benzothiophen-2-yl)oxy]phenyl]-4-(trifluoromethyl)benzenesulfonamide.

Molecular Properties

Compound Name2-chloro-N-[3,5-dichloro-4-[(6-methoxy-1-benzothiophen-2-yl)oxy]phenyl]-4-(trifluoromethyl)benzenesulfonamide
PubChem CID87328528
Molecular FormulaC22H13Cl3F3NO4S2
Molecular Weight582.84 g/mol
Exact Mass580.93
IUPAC Name2-chloro-N-[3,5-dichloro-4-[(6-methoxy-1-benzothiophen-2-yl)oxy]phenyl]-4-(trifluoromethyl)benzenesulfonamide
SMILESCOc1ccc2cc(Oc3c(Cl)cc(NS(=O)(=O)c4ccc(C(F)(F)F)cc4Cl)cc3Cl)sc2c1
InChIInChI=1S/C22H13Cl3F3NO4S2/c1-32-14-4-2-11-6-20(34-18(11)10-14)33-21-16(24)8-13(9-17(21)25)29-35(30,31)19-5-3-12(7-15(19)23)22(26,27)28/h2-10,29H,1H3
InChIKeyVAZSDXXCFXUGIU-UHFFFAOYSA-N
XLogP8.48
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500582.84
LogP ≤ 58.48
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-[(6-methoxy-1-benzothiophen-2-yl)oxy]phenyl]-4-(trifluoromethyl)benzenesulfonamide?
The IUPAC name of 2-chloro-N-[3,5-dichloro-4-[(6-methoxy-1-benzothiophen-2-yl)oxy]phenyl]-4-(trifluoromethyl)benzenesulfonamide (CID 87328528) is 2-chloro-N-[3,5-dichloro-4-[(6-methoxy-1-benzothiophen-2-yl)oxy]phenyl]-4-(trifluoromethyl)benzenesulfonamide.
What is the SMILES notation for 2-chloro-N-[3,5-dichloro-4-[(6-methoxy-1-benzothiophen-2-yl)oxy]phenyl]-4-(trifluoromethyl)benzenesulfonamide?
The canonical SMILES for 2-chloro-N-[3,5-dichloro-4-[(6-methoxy-1-benzothiophen-2-yl)oxy]phenyl]-4-(trifluoromethyl)benzenesulfonamide is COc1ccc2cc(Oc3c(Cl)cc(NS(=O)(=O)c4ccc(C(F)(F)F)cc4Cl)cc3Cl)sc2c1.
What is the InChIKey of 2-chloro-N-[3,5-dichloro-4-[(6-methoxy-1-benzothiophen-2-yl)oxy]phenyl]-4-(trifluoromethyl)benzenesulfonamide?
The InChIKey is VAZSDXXCFXUGIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H13Cl3F3NO4S2/c1-32-14-4-2-11-6-20(34-18(11)10-14)33-21-16(24)8-13(9-17(21)25)29-35(30,31)19-5-3-12(7-15(19)23)22(26,27)28/h2-10,29H,1H3.
What are the key properties of 2-chloro-N-[3,5-dichloro-4-[(6-methoxy-1-benzothiophen-2-yl)oxy]phenyl]-4-(trifluoromethyl)benzenesulfonamide?
2-chloro-N-[3,5-dichloro-4-[(6-methoxy-1-benzothiophen-2-yl)oxy]phenyl]-4-(trifluoromethyl)benzenesulfonamide has a molecular weight of 582.84 g/mol, XLogP of 8.48, 6 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-[(6-methoxy-1-benzothiophen-2-yl)oxy]phenyl]-4-(trifluoromethyl)benzenesulfonamide is sourced from PubChem (CID 87328528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).