N-(4,5-dichloro-3-methyl-1,3-benzothiazol-2-ylidene)-1-(4-fluorophenyl)sulfonylpiperidine-3-carboxamide

C20H18Cl2FN3O3S2 — CID 16861986

IUPACN-(4,5-dichloro-3-methyl-1,3-benzothiazol-2-ylidene)-1-(4-fluorophenyl)sulfonylpiperidine-3-carboxamide
SMILESCn1/c(=N/C(=O)C2CCCN(S(=O)(=O)c3ccc(F)cc3)C2)sc2ccc(Cl)c(Cl)c21
InChIInChI=1S/C20H18Cl2FN3O3S2/c1-25-18-16(9-8-15(21)17(18)22)30-20(25)24-19(27)12-3-2-10-26(11-12)31(28,29)14-6-4-13(23)5-7-14/h4-9,12H,2-3,10-11H2,1H3/b24-20-
InChIKeyVNCIRZYXZJQWPK-GFMRDNFCSA-N
MW502.42 g/mol
LogP4.21
Rot. Bonds3

About N-(4,5-dichloro-3-methyl-1,3-benzothiazol-2-ylidene)-1-(4-fluorophenyl)sulfonylpiperidine-3-carboxamide

N-(4,5-dichloro-3-methyl-1,3-benzothiazol-2-ylidene)-1-(4-fluorophenyl)sulfonylpiperidine-3-carboxamide (PubChem CID 16861986) has the molecular formula C20H18Cl2FN3O3S2 and a molecular weight of 502.42 g/mol. Its IUPAC name is N-(4,5-dichloro-3-methyl-1,3-benzothiazol-2-ylidene)-1-(4-fluorophenyl)sulfonylpiperidine-3-carboxamide.

Molecular Properties

Compound NameN-(4,5-dichloro-3-methyl-1,3-benzothiazol-2-ylidene)-1-(4-fluorophenyl)sulfonylpiperidine-3-carboxamide
PubChem CID16861986
Molecular FormulaC20H18Cl2FN3O3S2
Molecular Weight502.42 g/mol
Exact Mass501.02
IUPAC NameN-(4,5-dichloro-3-methyl-1,3-benzothiazol-2-ylidene)-1-(4-fluorophenyl)sulfonylpiperidine-3-carboxamide
SMILESCn1/c(=N/C(=O)C2CCCN(S(=O)(=O)c3ccc(F)cc3)C2)sc2ccc(Cl)c(Cl)c21
InChIInChI=1S/C20H18Cl2FN3O3S2/c1-25-18-16(9-8-15(21)17(18)22)30-20(25)24-19(27)12-3-2-10-26(11-12)31(28,29)14-6-4-13(23)5-7-14/h4-9,12H,2-3,10-11H2,1H3/b24-20-
InChIKeyVNCIRZYXZJQWPK-GFMRDNFCSA-N
XLogP4.21
TPSA71.74 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500502.42
LogP ≤ 54.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

N-(3,4-dimethyl-1,3-benzothiazol-2-ylidene)-1-(4-fluorophenyl)sulfonylpiperidine-3-carboxamide
CID 16861944
1-(4-fluorophenyl)sulfonyl-N-(4-methoxy-3-methyl-1,3-benzothiazol-2-ylidene)piperidine-3-carboxamide
CID 16861616
N-(4-chloro-3-methyl-1,3-benzothiazol-2-ylidene)-1-(4-methylphenyl)sulfonylpiperidine-3-carboxamide
CID 16863067
1-(4-chlorophenyl)sulfonyl-N-(3,4,5-trimethyl-1,3-benzothiazol-2-ylidene)piperidine-3-carboxamide
CID 16861967
1-(4-methoxyphenyl)sulfonyl-N-(3,4,5-trimethyl-1,3-benzothiazol-2-ylidene)piperidine-3-carboxamide
CID 16863086
1-(4-fluorophenyl)sulfonyl-N-(6-methoxy-3-methyl-1,3-benzothiazol-2-ylidene)piperidine-3-carboxamide
CID 16861661
N-(6-chloro-3-ethyl-1,3-benzothiazol-2-ylidene)-1-(4-fluorophenyl)sulfonylpiperidine-3-carboxamide
CID 16861947
N-[6-acetamido-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]-1-(4-fluorophenyl)sulfonylpiperidine-3-carboxamide
CID 16862070
1-(4-chlorophenyl)sulfonyl-N-(3-methyl-6-nitro-1,3-benzothiazol-2-ylidene)piperidine-3-carboxamide
CID 16861904
ethyl 2-[4-fluoro-2-[1-(4-fluorophenyl)sulfonylpiperidine-3-carbonyl]imino-1,3-benzothiazol-3-yl]acetate
CID 16862161
N-(5-chloro-3,4-dimethyl-1,3-benzothiazol-2-ylidene)-4-piperidin-1-ylsulfonylbenzamide
CID 4686327
1-(benzenesulfonyl)-N-(3,5,6-trimethyl-1,3-benzothiazol-2-ylidene)piperidine-3-carboxamide
CID 16862347

Frequently Asked Questions

What is the IUPAC name of N-(4,5-dichloro-3-methyl-1,3-benzothiazol-2-ylidene)-1-(4-fluorophenyl)sulfonylpiperidine-3-carboxamide?
The IUPAC name of N-(4,5-dichloro-3-methyl-1,3-benzothiazol-2-ylidene)-1-(4-fluorophenyl)sulfonylpiperidine-3-carboxamide (CID 16861986) is N-(4,5-dichloro-3-methyl-1,3-benzothiazol-2-ylidene)-1-(4-fluorophenyl)sulfonylpiperidine-3-carboxamide.
What is the SMILES notation for N-(4,5-dichloro-3-methyl-1,3-benzothiazol-2-ylidene)-1-(4-fluorophenyl)sulfonylpiperidine-3-carboxamide?
The canonical SMILES for N-(4,5-dichloro-3-methyl-1,3-benzothiazol-2-ylidene)-1-(4-fluorophenyl)sulfonylpiperidine-3-carboxamide is Cn1/c(=N/C(=O)C2CCCN(S(=O)(=O)c3ccc(F)cc3)C2)sc2ccc(Cl)c(Cl)c21.
What is the InChIKey of N-(4,5-dichloro-3-methyl-1,3-benzothiazol-2-ylidene)-1-(4-fluorophenyl)sulfonylpiperidine-3-carboxamide?
The InChIKey is VNCIRZYXZJQWPK-GFMRDNFCSA-N. The full InChI is InChI=1S/C20H18Cl2FN3O3S2/c1-25-18-16(9-8-15(21)17(18)22)30-20(25)24-19(27)12-3-2-10-26(11-12)31(28,29)14-6-4-13(23)5-7-14/h4-9,12H,2-3,10-11H2,1H3/b24-20-.
What are the key properties of N-(4,5-dichloro-3-methyl-1,3-benzothiazol-2-ylidene)-1-(4-fluorophenyl)sulfonylpiperidine-3-carboxamide?
N-(4,5-dichloro-3-methyl-1,3-benzothiazol-2-ylidene)-1-(4-fluorophenyl)sulfonylpiperidine-3-carboxamide has a molecular weight of 502.42 g/mol, XLogP of 4.21, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4,5-dichloro-3-methyl-1,3-benzothiazol-2-ylidene)-1-(4-fluorophenyl)sulfonylpiperidine-3-carboxamide is sourced from PubChem (CID 16861986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).