1-(4-chlorophenyl)sulfonyl-N-(3-ethyl-6-fluoro-1,3-benzothiazol-2-ylidene)piperidine-4-carboxamide

C21H21ClFN3O3S2 — CID 42523290

IUPAC1-(4-chlorophenyl)sulfonyl-N-(3-ethyl-6-fluoro-1,3-benzothiazol-2-ylidene)piperidine-4-carboxamide
SMILESCCn1/c(=N/C(=O)C2CCN(S(=O)(=O)c3ccc(Cl)cc3)CC2)sc2cc(F)ccc21
InChIInChI=1S/C21H21ClFN3O3S2/c1-2-26-18-8-5-16(23)13-19(18)30-21(26)24-20(27)14-9-11-25(12-10-14)31(28,29)17-6-3-15(22)4-7-17/h3-8,13-14H,2,9-12H2,1H3/b24-21-
InChIKeyXYOBQSHTIYKBBH-FLFQWRMESA-N
MW482.00 g/mol
LogP4.04
Rot. Bonds4

About 1-(4-chlorophenyl)sulfonyl-N-(3-ethyl-6-fluoro-1,3-benzothiazol-2-ylidene)piperidine-4-carboxamide

1-(4-chlorophenyl)sulfonyl-N-(3-ethyl-6-fluoro-1,3-benzothiazol-2-ylidene)piperidine-4-carboxamide (PubChem CID 42523290) has the molecular formula C21H21ClFN3O3S2 and a molecular weight of 482.00 g/mol. Its IUPAC name is 1-(4-chlorophenyl)sulfonyl-N-(3-ethyl-6-fluoro-1,3-benzothiazol-2-ylidene)piperidine-4-carboxamide.

Molecular Properties

Compound Name1-(4-chlorophenyl)sulfonyl-N-(3-ethyl-6-fluoro-1,3-benzothiazol-2-ylidene)piperidine-4-carboxamide
PubChem CID42523290
Molecular FormulaC21H21ClFN3O3S2
Molecular Weight482.00 g/mol
Exact Mass481.07
IUPAC Name1-(4-chlorophenyl)sulfonyl-N-(3-ethyl-6-fluoro-1,3-benzothiazol-2-ylidene)piperidine-4-carboxamide
SMILESCCn1/c(=N/C(=O)C2CCN(S(=O)(=O)c3ccc(Cl)cc3)CC2)sc2cc(F)ccc21
InChIInChI=1S/C21H21ClFN3O3S2/c1-2-26-18-8-5-16(23)13-19(18)30-21(26)24-20(27)14-9-11-25(12-10-14)31(28,29)17-6-3-15(22)4-7-17/h3-8,13-14H,2,9-12H2,1H3/b24-21-
InChIKeyXYOBQSHTIYKBBH-FLFQWRMESA-N
XLogP4.04
TPSA71.74 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.00
LogP ≤ 54.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

1-(4-chlorophenyl)sulfonyl-N-[6-fluoro-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]piperidine-4-carboxamide
CID 42523298
N-(6-chloro-3-ethyl-1,3-benzothiazol-2-ylidene)-1-(4-fluorophenyl)sulfonylpiperidine-3-carboxamide
CID 16861947
N-(6-chloro-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-1-(4-fluorophenyl)sulfonylpiperidine-4-carboxamide
CID 42523248
N-(3-ethyl-6-fluoro-1,3-benzothiazol-2-ylidene)-1-thiophen-2-ylsulfonylpiperidine-4-carboxamide
CID 25301895
N-(3-ethyl-6-fluoro-1,3-benzothiazol-2-ylidene)-1-(4-methylphenyl)sulfonylpiperidine-3-carboxamide
CID 16863081
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-ethyl-6-propan-2-yl-1,3-benzothiazol-2-ylidene)piperidine-3-carboxamide
CID 16862276
N-(3-ethyl-5,7-dimethyl-1,3-benzothiazol-2-ylidene)-1-(4-fluorophenyl)sulfonylpiperidine-4-carboxamide
CID 42523222
ethyl 2-[2-[1-(4-fluorophenyl)sulfonylpiperidine-4-carbonyl]imino-5,6-dimethyl-1,3-benzothiazol-3-yl]acetate
CID 44960515
N-[6-ethoxy-3-(2-methylsulfanylethyl)-1,3-benzothiazol-2-ylidene]-1-(4-fluorophenyl)sulfonylpiperidine-4-carboxamide
CID 44960521
methyl 2-[2-[1-(4-chlorophenyl)sulfonylpiperidine-4-carbonyl]imino-1,3-benzothiazol-3-yl]acetate
CID 42523303
N-(3-ethyl-6-fluoro-1,3-benzothiazol-2-ylidene)-4-[(3R)-3-methylpiperidin-1-yl]sulfonylbenzamide
CID 42126697

Frequently Asked Questions

What is the IUPAC name of 1-(4-chlorophenyl)sulfonyl-N-(3-ethyl-6-fluoro-1,3-benzothiazol-2-ylidene)piperidine-4-carboxamide?
The IUPAC name of 1-(4-chlorophenyl)sulfonyl-N-(3-ethyl-6-fluoro-1,3-benzothiazol-2-ylidene)piperidine-4-carboxamide (CID 42523290) is 1-(4-chlorophenyl)sulfonyl-N-(3-ethyl-6-fluoro-1,3-benzothiazol-2-ylidene)piperidine-4-carboxamide.
What is the SMILES notation for 1-(4-chlorophenyl)sulfonyl-N-(3-ethyl-6-fluoro-1,3-benzothiazol-2-ylidene)piperidine-4-carboxamide?
The canonical SMILES for 1-(4-chlorophenyl)sulfonyl-N-(3-ethyl-6-fluoro-1,3-benzothiazol-2-ylidene)piperidine-4-carboxamide is CCn1/c(=N/C(=O)C2CCN(S(=O)(=O)c3ccc(Cl)cc3)CC2)sc2cc(F)ccc21.
What is the InChIKey of 1-(4-chlorophenyl)sulfonyl-N-(3-ethyl-6-fluoro-1,3-benzothiazol-2-ylidene)piperidine-4-carboxamide?
The InChIKey is XYOBQSHTIYKBBH-FLFQWRMESA-N. The full InChI is InChI=1S/C21H21ClFN3O3S2/c1-2-26-18-8-5-16(23)13-19(18)30-21(26)24-20(27)14-9-11-25(12-10-14)31(28,29)17-6-3-15(22)4-7-17/h3-8,13-14H,2,9-12H2,1H3/b24-21-.
What are the key properties of 1-(4-chlorophenyl)sulfonyl-N-(3-ethyl-6-fluoro-1,3-benzothiazol-2-ylidene)piperidine-4-carboxamide?
1-(4-chlorophenyl)sulfonyl-N-(3-ethyl-6-fluoro-1,3-benzothiazol-2-ylidene)piperidine-4-carboxamide has a molecular weight of 482.00 g/mol, XLogP of 4.04, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chlorophenyl)sulfonyl-N-(3-ethyl-6-fluoro-1,3-benzothiazol-2-ylidene)piperidine-4-carboxamide is sourced from PubChem (CID 42523290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).