methyl 2-[2-[1-(4-chlorophenyl)sulfonylpiperidine-3-carbonyl]imino-1,3-benzothiazol-3-yl]acetate

C22H22ClN3O5S2 — CID 16862121

IUPACmethyl 2-[2-[1-(4-chlorophenyl)sulfonylpiperidine-3-carbonyl]imino-1,3-benzothiazol-3-yl]acetate
SMILESCOC(=O)Cn1/c(=N/C(=O)C2CCCN(S(=O)(=O)c3ccc(Cl)cc3)C2)sc2ccccc21
InChIInChI=1S/C22H22ClN3O5S2/c1-31-20(27)14-26-18-6-2-3-7-19(18)32-22(26)24-21(28)15-5-4-12-25(13-15)33(29,30)17-10-8-16(23)9-11-17/h2-3,6-11,15H,4-5,12-14H2,1H3/b24-22-
InChIKeyNZJYVYFFYRISRY-GYHWCHFESA-N
MW508.02 g/mol
LogP3.06
Rot. Bonds5

About methyl 2-[2-[1-(4-chlorophenyl)sulfonylpiperidine-3-carbonyl]imino-1,3-benzothiazol-3-yl]acetate

methyl 2-[2-[1-(4-chlorophenyl)sulfonylpiperidine-3-carbonyl]imino-1,3-benzothiazol-3-yl]acetate (PubChem CID 16862121) has the molecular formula C22H22ClN3O5S2 and a molecular weight of 508.02 g/mol. Its IUPAC name is methyl 2-[2-[1-(4-chlorophenyl)sulfonylpiperidine-3-carbonyl]imino-1,3-benzothiazol-3-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[2-[1-(4-chlorophenyl)sulfonylpiperidine-3-carbonyl]imino-1,3-benzothiazol-3-yl]acetate
PubChem CID16862121
Molecular FormulaC22H22ClN3O5S2
Molecular Weight508.02 g/mol
Exact Mass507.07
IUPAC Namemethyl 2-[2-[1-(4-chlorophenyl)sulfonylpiperidine-3-carbonyl]imino-1,3-benzothiazol-3-yl]acetate
SMILESCOC(=O)Cn1/c(=N/C(=O)C2CCCN(S(=O)(=O)c3ccc(Cl)cc3)C2)sc2ccccc21
InChIInChI=1S/C22H22ClN3O5S2/c1-31-20(27)14-26-18-6-2-3-7-19(18)32-22(26)24-21(28)15-5-4-12-25(13-15)33(29,30)17-10-8-16(23)9-11-17/h2-3,6-11,15H,4-5,12-14H2,1H3/b24-22-
InChIKeyNZJYVYFFYRISRY-GYHWCHFESA-N
XLogP3.06
TPSA98.04 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500508.02
LogP ≤ 53.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze methyl 2-[2-[1-(4-chlorophenyl)sulfonylpiperidine-3-carbonyl]imino-1,3-benzothiazol-3-yl]acetate with MolForge

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Related Compounds

methyl 2-[2-[1-(4-chlorophenyl)sulfonylpiperidine-4-carbonyl]imino-1,3-benzothiazol-3-yl]acetate
CID 42523303
methyl 2-[6-chloro-2-[1-(4-methoxyphenyl)sulfonylpiperidine-3-carbonyl]imino-1,3-benzothiazol-3-yl]acetate
CID 16863190
1-(4-chlorophenyl)sulfonyl-N-(3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)piperidine-3-carboxamide
CID 16862213
methyl 2-[2-[1-(benzenesulfonyl)piperidine-3-carbonyl]imino-5,6-dimethyl-1,3-benzothiazol-3-yl]acetate
CID 16862353
methyl 2-[2-[1-(benzenesulfonyl)piperidine-3-carbonyl]imino-6-ethyl-1,3-benzothiazol-3-yl]acetate
CID 16862284
methyl 2-[1-(4-fluorophenyl)sulfonylpiperidine-3-carbonyl]imino-3-(2-methoxy-2-oxoethyl)-1,3-benzothiazole-6-carboxylate
CID 16862119
ethyl 2-[2-[1-(4-chlorophenyl)sulfonylpiperidine-3-carbonyl]imino-4-fluoro-1,3-benzothiazol-3-yl]acetate
CID 16862160
methyl 2-[1-(benzenesulfonyl)piperidine-3-carbonyl]imino-3-(2-ethoxy-2-oxoethyl)-1,3-benzothiazole-6-carboxylate
CID 16862145
1-(4-chlorophenyl)sulfonyl-N-(3-ethyl-6-propan-2-yl-1,3-benzothiazol-2-ylidene)piperidine-3-carboxamide
CID 16862276
N-(6-chloro-3-ethyl-1,3-benzothiazol-2-ylidene)-1-(4-fluorophenyl)sulfonylpiperidine-3-carboxamide
CID 16861947
1-(4-chlorophenyl)sulfonyl-N-[6-methyl-3-(2-methylsulfanylethyl)-1,3-benzothiazol-2-ylidene]piperidine-3-carboxamide
CID 16862406
methyl 2-[2-(1-thiophen-2-ylsulfonylpiperidine-4-carbonyl)imino-1,3-benzothiazol-3-yl]acetate
CID 25301961

Frequently Asked Questions

What is the IUPAC name of methyl 2-[2-[1-(4-chlorophenyl)sulfonylpiperidine-3-carbonyl]imino-1,3-benzothiazol-3-yl]acetate?
The IUPAC name of methyl 2-[2-[1-(4-chlorophenyl)sulfonylpiperidine-3-carbonyl]imino-1,3-benzothiazol-3-yl]acetate (CID 16862121) is methyl 2-[2-[1-(4-chlorophenyl)sulfonylpiperidine-3-carbonyl]imino-1,3-benzothiazol-3-yl]acetate.
What is the SMILES notation for methyl 2-[2-[1-(4-chlorophenyl)sulfonylpiperidine-3-carbonyl]imino-1,3-benzothiazol-3-yl]acetate?
The canonical SMILES for methyl 2-[2-[1-(4-chlorophenyl)sulfonylpiperidine-3-carbonyl]imino-1,3-benzothiazol-3-yl]acetate is COC(=O)Cn1/c(=N/C(=O)C2CCCN(S(=O)(=O)c3ccc(Cl)cc3)C2)sc2ccccc21.
What is the InChIKey of methyl 2-[2-[1-(4-chlorophenyl)sulfonylpiperidine-3-carbonyl]imino-1,3-benzothiazol-3-yl]acetate?
The InChIKey is NZJYVYFFYRISRY-GYHWCHFESA-N. The full InChI is InChI=1S/C22H22ClN3O5S2/c1-31-20(27)14-26-18-6-2-3-7-19(18)32-22(26)24-21(28)15-5-4-12-25(13-15)33(29,30)17-10-8-16(23)9-11-17/h2-3,6-11,15H,4-5,12-14H2,1H3/b24-22-.
What are the key properties of methyl 2-[2-[1-(4-chlorophenyl)sulfonylpiperidine-3-carbonyl]imino-1,3-benzothiazol-3-yl]acetate?
methyl 2-[2-[1-(4-chlorophenyl)sulfonylpiperidine-3-carbonyl]imino-1,3-benzothiazol-3-yl]acetate has a molecular weight of 508.02 g/mol, XLogP of 3.06, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[2-[1-(4-chlorophenyl)sulfonylpiperidine-3-carbonyl]imino-1,3-benzothiazol-3-yl]acetate is sourced from PubChem (CID 16862121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).