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

C18H11F3N2O2S3 — CID 45271384

IUPACN-[3-(1,3-benzothiazol-2-yl)thiophen-2-yl]-4-(trifluoromethyl)benzenesulfonamide
SMILESO=S(=O)(Nc1sccc1-c1nc2ccccc2s1)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C18H11F3N2O2S3/c19-18(20,21)11-5-7-12(8-6-11)28(24,25)23-17-13(9-10-26-17)16-22-14-3-1-2-4-15(14)27-16/h1-10,23H
InChIKeyCRGIXAUSRQUIKD-UHFFFAOYSA-N
MW440.49 g/mol
LogP5.84
Rot. Bonds4

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

N-[3-(1,3-benzothiazol-2-yl)thiophen-2-yl]-4-(trifluoromethyl)benzenesulfonamide (PubChem CID 45271384) has the molecular formula C18H11F3N2O2S3 and a molecular weight of 440.49 g/mol. Its IUPAC name is N-[3-(1,3-benzothiazol-2-yl)thiophen-2-yl]-4-(trifluoromethyl)benzenesulfonamide.

Molecular Properties

Compound NameN-[3-(1,3-benzothiazol-2-yl)thiophen-2-yl]-4-(trifluoromethyl)benzenesulfonamide
PubChem CID45271384
Molecular FormulaC18H11F3N2O2S3
Molecular Weight440.49 g/mol
Exact Mass439.99
IUPAC NameN-[3-(1,3-benzothiazol-2-yl)thiophen-2-yl]-4-(trifluoromethyl)benzenesulfonamide
SMILESO=S(=O)(Nc1sccc1-c1nc2ccccc2s1)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C18H11F3N2O2S3/c19-18(20,21)11-5-7-12(8-6-11)28(24,25)23-17-13(9-10-26-17)16-22-14-3-1-2-4-15(14)27-16/h1-10,23H
InChIKeyCRGIXAUSRQUIKD-UHFFFAOYSA-N
XLogP5.84
TPSA59.06 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500440.49
LogP ≤ 55.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

4-(1,3-Benzothiazol-2-yl)thiophene-2-sulfonamide
CID 11687981
N-(1,3-benzothiazol-2-yl)-4-methylbenzenesulfonamide
CID 403571
4-(6-methyl-1,3-benzothiazol-2-yl)-N-{[1-(thiophene-2-sulfonyl)piperidin-4-yl]methyl}aniline
CID 25188504
N,4-Dimethyl-N-(2-methylbenzo[d]thiazol-5-yl)benzenesulfonamide
CID 768655
2-[2-(Toluene-4-sulfonyl)-ethyl]-benzothiazole
CID 773538
4-methyl-N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]benzenesulfonamide
CID 1239093
2-(Benzenesulfonylmethyl)-1,3-benzothiazole
CID 2384408
4-fluoro-N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]benzenesulfonamide
CID 3863948
4-(6-Fluoro-1,3-benzothiazol-2-yl)thiophene-2-sulfonamide
CID 11493376
Benzothiazole, 2-[(phenylmethyl)sulfonyl]-
CID 9548439
3-Benzothiazol-2-yl-4,5,6,7-tetrahydro-benzo[b]thiophen-2-ylamine
CID 2325215
Benzothiazolium, 3-ethyl-2-methyl-, 4-methylbenzenesulfonate (1:1)
CID 84711

Frequently Asked Questions

What is the IUPAC name of N-[3-(1,3-benzothiazol-2-yl)thiophen-2-yl]-4-(trifluoromethyl)benzenesulfonamide?
The IUPAC name of N-[3-(1,3-benzothiazol-2-yl)thiophen-2-yl]-4-(trifluoromethyl)benzenesulfonamide (CID 45271384) is N-[3-(1,3-benzothiazol-2-yl)thiophen-2-yl]-4-(trifluoromethyl)benzenesulfonamide.
What is the SMILES notation for N-[3-(1,3-benzothiazol-2-yl)thiophen-2-yl]-4-(trifluoromethyl)benzenesulfonamide?
The canonical SMILES for N-[3-(1,3-benzothiazol-2-yl)thiophen-2-yl]-4-(trifluoromethyl)benzenesulfonamide is O=S(=O)(Nc1sccc1-c1nc2ccccc2s1)c1ccc(C(F)(F)F)cc1.
What is the InChIKey of N-[3-(1,3-benzothiazol-2-yl)thiophen-2-yl]-4-(trifluoromethyl)benzenesulfonamide?
The InChIKey is CRGIXAUSRQUIKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H11F3N2O2S3/c19-18(20,21)11-5-7-12(8-6-11)28(24,25)23-17-13(9-10-26-17)16-22-14-3-1-2-4-15(14)27-16/h1-10,23H.
What are the key properties of N-[3-(1,3-benzothiazol-2-yl)thiophen-2-yl]-4-(trifluoromethyl)benzenesulfonamide?
N-[3-(1,3-benzothiazol-2-yl)thiophen-2-yl]-4-(trifluoromethyl)benzenesulfonamide has a molecular weight of 440.49 g/mol, XLogP of 5.84, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(1,3-benzothiazol-2-yl)thiophen-2-yl]-4-(trifluoromethyl)benzenesulfonamide is sourced from PubChem (CID 45271384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).