N-(6-chloro-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-1-(4-fluorophenyl)sulfonylpiperidine-4-carboxamide

C22H19ClFN3O3S2 — CID 42523248

IUPACN-(6-chloro-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-1-(4-fluorophenyl)sulfonylpiperidine-4-carboxamide
SMILESC#CCn1/c(=N/C(=O)C2CCN(S(=O)(=O)c3ccc(F)cc3)CC2)sc2cc(Cl)ccc21
InChIInChI=1S/C22H19ClFN3O3S2/c1-2-11-27-19-8-3-16(23)14-20(19)31-22(27)25-21(28)15-9-12-26(13-10-15)32(29,30)18-6-4-17(24)5-7-18/h1,3-8,14-15H,9-13H2/b25-22-
InChIKeyULQMJDUILFTBOK-LVWGJNHUSA-N
MW492.00 g/mol
LogP3.66
Rot. Bonds4

About N-(6-chloro-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-1-(4-fluorophenyl)sulfonylpiperidine-4-carboxamide

N-(6-chloro-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-1-(4-fluorophenyl)sulfonylpiperidine-4-carboxamide (PubChem CID 42523248) has the molecular formula C22H19ClFN3O3S2 and a molecular weight of 492.00 g/mol. Its IUPAC name is N-(6-chloro-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-1-(4-fluorophenyl)sulfonylpiperidine-4-carboxamide.

Molecular Properties

Compound NameN-(6-chloro-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-1-(4-fluorophenyl)sulfonylpiperidine-4-carboxamide
PubChem CID42523248
Molecular FormulaC22H19ClFN3O3S2
Molecular Weight492.00 g/mol
Exact Mass491.05
IUPAC NameN-(6-chloro-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-1-(4-fluorophenyl)sulfonylpiperidine-4-carboxamide
SMILESC#CCn1/c(=N/C(=O)C2CCN(S(=O)(=O)c3ccc(F)cc3)CC2)sc2cc(Cl)ccc21
InChIInChI=1S/C22H19ClFN3O3S2/c1-2-11-27-19-8-3-16(23)14-20(19)31-22(27)25-21(28)15-9-12-26(13-10-15)32(29,30)18-6-4-17(24)5-7-18/h1,3-8,14-15H,9-13H2/b25-22-
InChIKeyULQMJDUILFTBOK-LVWGJNHUSA-N
XLogP3.66
TPSA71.74 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.00
LogP ≤ 53.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

1-(4-chlorophenyl)sulfonyl-N-(3-ethyl-6-fluoro-1,3-benzothiazol-2-ylidene)piperidine-4-carboxamide
CID 42523290
N-(6-chloro-3-ethyl-1,3-benzothiazol-2-ylidene)-1-(4-fluorophenyl)sulfonylpiperidine-3-carboxamide
CID 16861947
1-(4-chlorophenyl)sulfonyl-N-(6-chloro-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)pyrrolidine-2-carboxamide
CID 16924819
1-(4-chlorophenyl)sulfonyl-N-[6-fluoro-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]piperidine-4-carboxamide
CID 42523298
N-[6-chloro-3-(2-methylsulfanylethyl)-1,3-benzothiazol-2-ylidene]-1-(4-chlorophenyl)sulfonylpiperidine-4-carboxamide
CID 44960703
1-(4-chlorophenyl)sulfonyl-N-(3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)piperidine-3-carboxamide
CID 16862213
1-(4-chlorophenyl)sulfonyl-N-(4,7-dimethoxy-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)piperidine-4-carboxamide
CID 44960588
1-(4-fluorophenyl)sulfonyl-N-[3-(2-methoxyethyl)-6-nitro-1,3-benzothiazol-2-ylidene]piperidine-4-carboxamide
CID 42523227
ethyl 2-[2-[1-(4-fluorophenyl)sulfonylpiperidine-4-carbonyl]imino-5,6-dimethyl-1,3-benzothiazol-3-yl]acetate
CID 44960515
1-(4-methoxyphenyl)sulfonyl-N-(6-methyl-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)piperidine-3-carboxamide
CID 16863244
1-(4-methylphenyl)sulfonyl-N-(6-propan-2-yl-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)piperidine-3-carboxamide
CID 16863317
N-[6-ethoxy-3-(2-methylsulfanylethyl)-1,3-benzothiazol-2-ylidene]-1-(4-fluorophenyl)sulfonylpiperidine-4-carboxamide
CID 44960521

Frequently Asked Questions

What is the IUPAC name of N-(6-chloro-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-1-(4-fluorophenyl)sulfonylpiperidine-4-carboxamide?
The IUPAC name of N-(6-chloro-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-1-(4-fluorophenyl)sulfonylpiperidine-4-carboxamide (CID 42523248) is N-(6-chloro-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-1-(4-fluorophenyl)sulfonylpiperidine-4-carboxamide.
What is the SMILES notation for N-(6-chloro-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-1-(4-fluorophenyl)sulfonylpiperidine-4-carboxamide?
The canonical SMILES for N-(6-chloro-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-1-(4-fluorophenyl)sulfonylpiperidine-4-carboxamide is C#CCn1/c(=N/C(=O)C2CCN(S(=O)(=O)c3ccc(F)cc3)CC2)sc2cc(Cl)ccc21.
What is the InChIKey of N-(6-chloro-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-1-(4-fluorophenyl)sulfonylpiperidine-4-carboxamide?
The InChIKey is ULQMJDUILFTBOK-LVWGJNHUSA-N. The full InChI is InChI=1S/C22H19ClFN3O3S2/c1-2-11-27-19-8-3-16(23)14-20(19)31-22(27)25-21(28)15-9-12-26(13-10-15)32(29,30)18-6-4-17(24)5-7-18/h1,3-8,14-15H,9-13H2/b25-22-.
What are the key properties of N-(6-chloro-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-1-(4-fluorophenyl)sulfonylpiperidine-4-carboxamide?
N-(6-chloro-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-1-(4-fluorophenyl)sulfonylpiperidine-4-carboxamide has a molecular weight of 492.00 g/mol, XLogP of 3.66, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(6-chloro-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-1-(4-fluorophenyl)sulfonylpiperidine-4-carboxamide is sourced from PubChem (CID 42523248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).