N-[3-(1,3-benzothiazol-2-yl)phenyl]-3-(4-fluorophenyl)sulfonylpropanamide

C22H17FN2O3S2 — CID 16799530

IUPACN-[3-(1,3-benzothiazol-2-yl)phenyl]-3-(4-fluorophenyl)sulfonylpropanamide
SMILESO=C(CCS(=O)(=O)c1ccc(F)cc1)Nc1cccc(-c2nc3ccccc3s2)c1
InChIInChI=1S/C22H17FN2O3S2/c23-16-8-10-18(11-9-16)30(27,28)13-12-21(26)24-17-5-3-4-15(14-17)22-25-19-6-1-2-7-20(19)29-22/h1-11,14H,12-13H2,(H,24,26)
InChIKeyBVIPCPYGKMHYOC-UHFFFAOYSA-N
MW440.52 g/mol
LogP4.90
Rot. Bonds6

About N-[3-(1,3-benzothiazol-2-yl)phenyl]-3-(4-fluorophenyl)sulfonylpropanamide

N-[3-(1,3-benzothiazol-2-yl)phenyl]-3-(4-fluorophenyl)sulfonylpropanamide (PubChem CID 16799530) has the molecular formula C22H17FN2O3S2 and a molecular weight of 440.52 g/mol. Its IUPAC name is N-[3-(1,3-benzothiazol-2-yl)phenyl]-3-(4-fluorophenyl)sulfonylpropanamide.

Molecular Properties

Compound NameN-[3-(1,3-benzothiazol-2-yl)phenyl]-3-(4-fluorophenyl)sulfonylpropanamide
PubChem CID16799530
Molecular FormulaC22H17FN2O3S2
Molecular Weight440.52 g/mol
Exact Mass440.07
IUPAC NameN-[3-(1,3-benzothiazol-2-yl)phenyl]-3-(4-fluorophenyl)sulfonylpropanamide
SMILESO=C(CCS(=O)(=O)c1ccc(F)cc1)Nc1cccc(-c2nc3ccccc3s2)c1
InChIInChI=1S/C22H17FN2O3S2/c23-16-8-10-18(11-9-16)30(27,28)13-12-21(26)24-17-5-3-4-15(14-17)22-25-19-6-1-2-7-20(19)29-22/h1-11,14H,12-13H2,(H,24,26)
InChIKeyBVIPCPYGKMHYOC-UHFFFAOYSA-N
XLogP4.90
TPSA76.13 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.52
LogP ≤ 54.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

4-(benzenesulfonyl)-N-[3-(1,3-benzothiazol-2-yl)phenyl]butanamide
CID 18585740
N-[3-(1,3-benzothiazol-2-yl)phenyl]-2-(4-fluorophenyl)sulfanylacetamide
CID 8610050
N-[2-(1,3-benzothiazol-2-yl)phenyl]-4-(4-fluorophenyl)sulfonylbutanamide
CID 18585984
N-[4-(1,3-benzothiazol-2-yl)-3-hydroxyphenyl]-3-(4-chlorophenyl)sulfonylpropanamide
CID 135732201
N-[3-(1,3-benzothiazol-2-yl)-4-hydroxyphenyl]-2-(4-fluorophenyl)sulfonylacetamide
CID 135732206
N-[3-(1,3-benzothiazol-2-yl)phenyl]-2-(4-hydroxyphenyl)acetamide
CID 78837215
N-[3-(1,3-benzothiazol-2-yl)phenyl]-2-naphthalen-2-ylacetamide
CID 16849367
N-[3-(1,3-benzothiazol-2-yl)phenyl]-2,3,4,5,6-pentafluorobenzamide
CID 5067994
S-[2-[3-(1,3-benzothiazol-2-yl)anilino]-2-oxoethyl] ethanethioate
CID 16949140
N-[3-(1,3-benzothiazol-2-yl)phenyl]-3-[(2R)-5-oxopyrrolidin-2-yl]propanamide
CID 92627494
N-[3-(1,3-benzothiazol-2-yl)phenyl]-3-(2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)propanamide
CID 32983881
N-[3-(1,3-benzothiazol-2-yl)phenyl]-2-(3-methoxyphenyl)acetamide
CID 16911452

Frequently Asked Questions

What is the IUPAC name of N-[3-(1,3-benzothiazol-2-yl)phenyl]-3-(4-fluorophenyl)sulfonylpropanamide?
The IUPAC name of N-[3-(1,3-benzothiazol-2-yl)phenyl]-3-(4-fluorophenyl)sulfonylpropanamide (CID 16799530) is N-[3-(1,3-benzothiazol-2-yl)phenyl]-3-(4-fluorophenyl)sulfonylpropanamide.
What is the SMILES notation for N-[3-(1,3-benzothiazol-2-yl)phenyl]-3-(4-fluorophenyl)sulfonylpropanamide?
The canonical SMILES for N-[3-(1,3-benzothiazol-2-yl)phenyl]-3-(4-fluorophenyl)sulfonylpropanamide is O=C(CCS(=O)(=O)c1ccc(F)cc1)Nc1cccc(-c2nc3ccccc3s2)c1.
What is the InChIKey of N-[3-(1,3-benzothiazol-2-yl)phenyl]-3-(4-fluorophenyl)sulfonylpropanamide?
The InChIKey is BVIPCPYGKMHYOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17FN2O3S2/c23-16-8-10-18(11-9-16)30(27,28)13-12-21(26)24-17-5-3-4-15(14-17)22-25-19-6-1-2-7-20(19)29-22/h1-11,14H,12-13H2,(H,24,26).
What are the key properties of N-[3-(1,3-benzothiazol-2-yl)phenyl]-3-(4-fluorophenyl)sulfonylpropanamide?
N-[3-(1,3-benzothiazol-2-yl)phenyl]-3-(4-fluorophenyl)sulfonylpropanamide has a molecular weight of 440.52 g/mol, XLogP of 4.90, 6 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)phenyl]-3-(4-fluorophenyl)sulfonylpropanamide is sourced from PubChem (CID 16799530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).