N-[3-(1,3-benzothiazol-2-yl)thiophen-2-yl]-4-[4-(trifluoromethoxy)phenyl]benzenesulfonamide

C24H15F3N2O3S3 — CID 45268035

IUPACN-[3-(1,3-benzothiazol-2-yl)thiophen-2-yl]-4-[4-(trifluoromethoxy)phenyl]benzenesulfonamide
SMILESO=S(=O)(Nc1sccc1-c1nc2ccccc2s1)c1ccc(-c2ccc(OC(F)(F)F)cc2)cc1
InChIInChI=1S/C24H15F3N2O3S3/c25-24(26,27)32-17-9-5-15(6-10-17)16-7-11-18(12-8-16)35(30,31)29-23-19(13-14-33-23)22-28-20-3-1-2-4-21(20)34-22/h1-14,29H
InChIKeyNETJJPDGDMKRQA-UHFFFAOYSA-N
MW532.59 g/mol
LogP7.39
Rot. Bonds6

About N-[3-(1,3-benzothiazol-2-yl)thiophen-2-yl]-4-[4-(trifluoromethoxy)phenyl]benzenesulfonamide

N-[3-(1,3-benzothiazol-2-yl)thiophen-2-yl]-4-[4-(trifluoromethoxy)phenyl]benzenesulfonamide (PubChem CID 45268035) has the molecular formula C24H15F3N2O3S3 and a molecular weight of 532.59 g/mol. Its IUPAC name is N-[3-(1,3-benzothiazol-2-yl)thiophen-2-yl]-4-[4-(trifluoromethoxy)phenyl]benzenesulfonamide.

Molecular Properties

Compound NameN-[3-(1,3-benzothiazol-2-yl)thiophen-2-yl]-4-[4-(trifluoromethoxy)phenyl]benzenesulfonamide
PubChem CID45268035
Molecular FormulaC24H15F3N2O3S3
Molecular Weight532.59 g/mol
Exact Mass532.02
IUPAC NameN-[3-(1,3-benzothiazol-2-yl)thiophen-2-yl]-4-[4-(trifluoromethoxy)phenyl]benzenesulfonamide
SMILESO=S(=O)(Nc1sccc1-c1nc2ccccc2s1)c1ccc(-c2ccc(OC(F)(F)F)cc2)cc1
InChIInChI=1S/C24H15F3N2O3S3/c25-24(26,27)32-17-9-5-15(6-10-17)16-7-11-18(12-8-16)35(30,31)29-23-19(13-14-33-23)22-28-20-3-1-2-4-21(20)34-22/h1-14,29H
InChIKeyNETJJPDGDMKRQA-UHFFFAOYSA-N
XLogP7.39
TPSA68.29 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500532.59
LogP ≤ 57.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[3-(1,3-benzothiazol-2-yl)thiophen-2-yl]-4-[4-(trifluoromethoxy)phenyl]benzenesulfonamide?
The IUPAC name of N-[3-(1,3-benzothiazol-2-yl)thiophen-2-yl]-4-[4-(trifluoromethoxy)phenyl]benzenesulfonamide (CID 45268035) is N-[3-(1,3-benzothiazol-2-yl)thiophen-2-yl]-4-[4-(trifluoromethoxy)phenyl]benzenesulfonamide.
What is the SMILES notation for N-[3-(1,3-benzothiazol-2-yl)thiophen-2-yl]-4-[4-(trifluoromethoxy)phenyl]benzenesulfonamide?
The canonical SMILES for N-[3-(1,3-benzothiazol-2-yl)thiophen-2-yl]-4-[4-(trifluoromethoxy)phenyl]benzenesulfonamide is O=S(=O)(Nc1sccc1-c1nc2ccccc2s1)c1ccc(-c2ccc(OC(F)(F)F)cc2)cc1.
What is the InChIKey of N-[3-(1,3-benzothiazol-2-yl)thiophen-2-yl]-4-[4-(trifluoromethoxy)phenyl]benzenesulfonamide?
The InChIKey is NETJJPDGDMKRQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H15F3N2O3S3/c25-24(26,27)32-17-9-5-15(6-10-17)16-7-11-18(12-8-16)35(30,31)29-23-19(13-14-33-23)22-28-20-3-1-2-4-21(20)34-22/h1-14,29H.
What are the key properties of N-[3-(1,3-benzothiazol-2-yl)thiophen-2-yl]-4-[4-(trifluoromethoxy)phenyl]benzenesulfonamide?
N-[3-(1,3-benzothiazol-2-yl)thiophen-2-yl]-4-[4-(trifluoromethoxy)phenyl]benzenesulfonamide has a molecular weight of 532.59 g/mol, XLogP of 7.39, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(1,3-benzothiazol-2-yl)thiophen-2-yl]-4-[4-(trifluoromethoxy)phenyl]benzenesulfonamide is sourced from PubChem (CID 45268035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).