1-(4-fluorophenyl)sulfonyl-N-(4-methoxy-3-methyl-1,3-benzothiazol-2-ylidene)piperidine-3-carboxamide

C21H22FN3O4S2 — CID 16861616

IUPAC1-(4-fluorophenyl)sulfonyl-N-(4-methoxy-3-methyl-1,3-benzothiazol-2-ylidene)piperidine-3-carboxamide
SMILESCOc1cccc2s/c(=N\C(=O)C3CCCN(S(=O)(=O)c4ccc(F)cc4)C3)n(C)c12
InChIInChI=1S/C21H22FN3O4S2/c1-24-19-17(29-2)6-3-7-18(19)30-21(24)23-20(26)14-5-4-12-25(13-14)31(27,28)16-10-8-15(22)9-11-16/h3,6-11,14H,4-5,12-13H2,1-2H3/b23-21-
InChIKeyLEGKWEGNSGBIRU-LNVKXUELSA-N
MW463.56 g/mol
LogP2.92
Rot. Bonds4

About 1-(4-fluorophenyl)sulfonyl-N-(4-methoxy-3-methyl-1,3-benzothiazol-2-ylidene)piperidine-3-carboxamide

1-(4-fluorophenyl)sulfonyl-N-(4-methoxy-3-methyl-1,3-benzothiazol-2-ylidene)piperidine-3-carboxamide (PubChem CID 16861616) has the molecular formula C21H22FN3O4S2 and a molecular weight of 463.56 g/mol. Its IUPAC name is 1-(4-fluorophenyl)sulfonyl-N-(4-methoxy-3-methyl-1,3-benzothiazol-2-ylidene)piperidine-3-carboxamide.

Molecular Properties

Compound Name1-(4-fluorophenyl)sulfonyl-N-(4-methoxy-3-methyl-1,3-benzothiazol-2-ylidene)piperidine-3-carboxamide
PubChem CID16861616
Molecular FormulaC21H22FN3O4S2
Molecular Weight463.56 g/mol
Exact Mass463.10
IUPAC Name1-(4-fluorophenyl)sulfonyl-N-(4-methoxy-3-methyl-1,3-benzothiazol-2-ylidene)piperidine-3-carboxamide
SMILESCOc1cccc2s/c(=N\C(=O)C3CCCN(S(=O)(=O)c4ccc(F)cc4)C3)n(C)c12
InChIInChI=1S/C21H22FN3O4S2/c1-24-19-17(29-2)6-3-7-18(19)30-21(24)23-20(26)14-5-4-12-25(13-14)31(27,28)16-10-8-15(22)9-11-16/h3,6-11,14H,4-5,12-13H2,1-2H3/b23-21-
InChIKeyLEGKWEGNSGBIRU-LNVKXUELSA-N
XLogP2.92
TPSA80.97 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.56
LogP ≤ 52.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

N-(3,4-dimethyl-1,3-benzothiazol-2-ylidene)-1-(4-fluorophenyl)sulfonylpiperidine-3-carboxamide
CID 16861944
N-(4,5-dichloro-3-methyl-1,3-benzothiazol-2-ylidene)-1-(4-fluorophenyl)sulfonylpiperidine-3-carboxamide
CID 16861986
N-(4-chloro-3-methyl-1,3-benzothiazol-2-ylidene)-1-(4-methylphenyl)sulfonylpiperidine-3-carboxamide
CID 16863067
1-(4-fluorophenyl)sulfonyl-N-(6-methoxy-3-methyl-1,3-benzothiazol-2-ylidene)piperidine-3-carboxamide
CID 16861661
1-(4-methoxyphenyl)sulfonyl-N-(3,4,5-trimethyl-1,3-benzothiazol-2-ylidene)piperidine-3-carboxamide
CID 16863086
N-[4,7-dimethoxy-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]-1-(4-fluorophenyl)sulfonylpiperidine-3-carboxamide
CID 16862026
ethyl 2-[4-fluoro-2-[1-(4-fluorophenyl)sulfonylpiperidine-3-carbonyl]imino-1,3-benzothiazol-3-yl]acetate
CID 16862161
1-(4-chlorophenyl)sulfonyl-N-(3,4,5-trimethyl-1,3-benzothiazol-2-ylidene)piperidine-3-carboxamide
CID 16861967
1-(4-fluorophenyl)sulfonyl-N-[6-methoxy-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]piperidine-3-carboxamide
CID 16862073
1-(benzenesulfonyl)-N-(3,5,6-trimethyl-1,3-benzothiazol-2-ylidene)piperidine-3-carboxamide
CID 16862347
(2S)-N-(4-methoxy-3-methyl-1,3-benzothiazol-2-ylidene)-1-thiophen-2-ylsulfonylpiperidine-2-carboxamide
CID 41343196
N-(4-ethyl-3-methyl-1,3-benzothiazol-2-ylidene)-1-(4-fluorophenyl)sulfonylpyrrolidine-2-carboxamide
CID 16924478

Frequently Asked Questions

What is the IUPAC name of 1-(4-fluorophenyl)sulfonyl-N-(4-methoxy-3-methyl-1,3-benzothiazol-2-ylidene)piperidine-3-carboxamide?
The IUPAC name of 1-(4-fluorophenyl)sulfonyl-N-(4-methoxy-3-methyl-1,3-benzothiazol-2-ylidene)piperidine-3-carboxamide (CID 16861616) is 1-(4-fluorophenyl)sulfonyl-N-(4-methoxy-3-methyl-1,3-benzothiazol-2-ylidene)piperidine-3-carboxamide.
What is the SMILES notation for 1-(4-fluorophenyl)sulfonyl-N-(4-methoxy-3-methyl-1,3-benzothiazol-2-ylidene)piperidine-3-carboxamide?
The canonical SMILES for 1-(4-fluorophenyl)sulfonyl-N-(4-methoxy-3-methyl-1,3-benzothiazol-2-ylidene)piperidine-3-carboxamide is COc1cccc2s/c(=N\C(=O)C3CCCN(S(=O)(=O)c4ccc(F)cc4)C3)n(C)c12.
What is the InChIKey of 1-(4-fluorophenyl)sulfonyl-N-(4-methoxy-3-methyl-1,3-benzothiazol-2-ylidene)piperidine-3-carboxamide?
The InChIKey is LEGKWEGNSGBIRU-LNVKXUELSA-N. The full InChI is InChI=1S/C21H22FN3O4S2/c1-24-19-17(29-2)6-3-7-18(19)30-21(24)23-20(26)14-5-4-12-25(13-14)31(27,28)16-10-8-15(22)9-11-16/h3,6-11,14H,4-5,12-13H2,1-2H3/b23-21-.
What are the key properties of 1-(4-fluorophenyl)sulfonyl-N-(4-methoxy-3-methyl-1,3-benzothiazol-2-ylidene)piperidine-3-carboxamide?
1-(4-fluorophenyl)sulfonyl-N-(4-methoxy-3-methyl-1,3-benzothiazol-2-ylidene)piperidine-3-carboxamide has a molecular weight of 463.56 g/mol, XLogP of 2.92, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-fluorophenyl)sulfonyl-N-(4-methoxy-3-methyl-1,3-benzothiazol-2-ylidene)piperidine-3-carboxamide is sourced from PubChem (CID 16861616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).