N-(6-bromo-3-methyl-1,3-benzothiazol-2-ylidene)-1-(4-methoxyphenyl)sulfonylpiperidine-3-carboxamide

C21H22BrN3O4S2 — CID 16863046

IUPACN-(6-bromo-3-methyl-1,3-benzothiazol-2-ylidene)-1-(4-methoxyphenyl)sulfonylpiperidine-3-carboxamide
SMILESCOc1ccc(S(=O)(=O)N2CCCC(C(=O)/N=c3\sc4cc(Br)ccc4n3C)C2)cc1
InChIInChI=1S/C21H22BrN3O4S2/c1-24-18-10-5-15(22)12-19(18)30-21(24)23-20(26)14-4-3-11-25(13-14)31(27,28)17-8-6-16(29-2)7-9-17/h5-10,12,14H,3-4,11,13H2,1-2H3/b23-21-
InChIKeyKAXLWLNPZSSKJB-LNVKXUELSA-N
MW524.46 g/mol
LogP3.54
Rot. Bonds4

About N-(6-bromo-3-methyl-1,3-benzothiazol-2-ylidene)-1-(4-methoxyphenyl)sulfonylpiperidine-3-carboxamide

N-(6-bromo-3-methyl-1,3-benzothiazol-2-ylidene)-1-(4-methoxyphenyl)sulfonylpiperidine-3-carboxamide (PubChem CID 16863046) has the molecular formula C21H22BrN3O4S2 and a molecular weight of 524.46 g/mol. Its IUPAC name is N-(6-bromo-3-methyl-1,3-benzothiazol-2-ylidene)-1-(4-methoxyphenyl)sulfonylpiperidine-3-carboxamide.

Molecular Properties

Compound NameN-(6-bromo-3-methyl-1,3-benzothiazol-2-ylidene)-1-(4-methoxyphenyl)sulfonylpiperidine-3-carboxamide
PubChem CID16863046
Molecular FormulaC21H22BrN3O4S2
Molecular Weight524.46 g/mol
Exact Mass523.02
IUPAC NameN-(6-bromo-3-methyl-1,3-benzothiazol-2-ylidene)-1-(4-methoxyphenyl)sulfonylpiperidine-3-carboxamide
SMILESCOc1ccc(S(=O)(=O)N2CCCC(C(=O)/N=c3\sc4cc(Br)ccc4n3C)C2)cc1
InChIInChI=1S/C21H22BrN3O4S2/c1-24-18-10-5-15(22)12-19(18)30-21(24)23-20(26)14-4-3-11-25(13-14)31(27,28)17-8-6-16(29-2)7-9-17/h5-10,12,14H,3-4,11,13H2,1-2H3/b23-21-
InChIKeyKAXLWLNPZSSKJB-LNVKXUELSA-N
XLogP3.54
TPSA80.97 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500524.46
LogP ≤ 53.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

1-(4-fluorophenyl)sulfonyl-N-(6-methoxy-3-methyl-1,3-benzothiazol-2-ylidene)piperidine-3-carboxamide
CID 16861661
1-(4-chlorophenyl)sulfonyl-N-(6-ethoxy-3-methyl-1,3-benzothiazol-2-ylidene)piperidine-3-carboxamide
CID 16861910
1-(4-methoxyphenyl)sulfonyl-N-(3,4,5-trimethyl-1,3-benzothiazol-2-ylidene)piperidine-3-carboxamide
CID 16863086
1-(4-methoxyphenyl)sulfonyl-N-(6-methyl-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)piperidine-3-carboxamide
CID 16863244
N-(6-methoxy-3-methyl-1,3-benzothiazol-2-ylidene)-1-(4-methylsulfonylphenyl)sulfonylpiperidine-4-carboxamide
CID 16934498
1-(4-fluorophenyl)sulfonyl-N-[6-methoxy-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]piperidine-3-carboxamide
CID 16862073
methyl 2-[6-chloro-2-[1-(4-methoxyphenyl)sulfonylpiperidine-3-carbonyl]imino-1,3-benzothiazol-3-yl]acetate
CID 16863190
N-[6-chloro-3-(2-ethoxyethyl)-1,3-benzothiazol-2-ylidene]-1-(4-methoxyphenyl)sulfonylpiperidine-3-carboxamide
CID 16863166
N-(6-fluoro-3-methyl-1,3-benzothiazol-2-ylidene)-1-(4-methoxyphenyl)sulfonylpyrrolidine-2-carboxamide
CID 16924554
N-[3-(2-ethoxyethyl)-5,6-dimethyl-1,3-benzothiazol-2-ylidene]-1-(4-methoxyphenyl)sulfonylpiperidine-3-carboxamide
CID 16863356
1-(4-chlorophenyl)sulfonyl-N-(3-methyl-6-nitro-1,3-benzothiazol-2-ylidene)piperidine-3-carboxamide
CID 16861904
N-(6-methoxy-3-methyl-1,3-benzothiazol-2-ylidene)-4-[(3S)-3-methylpiperidin-1-yl]sulfonylbenzamide
CID 2057492

Frequently Asked Questions

What is the IUPAC name of N-(6-bromo-3-methyl-1,3-benzothiazol-2-ylidene)-1-(4-methoxyphenyl)sulfonylpiperidine-3-carboxamide?
The IUPAC name of N-(6-bromo-3-methyl-1,3-benzothiazol-2-ylidene)-1-(4-methoxyphenyl)sulfonylpiperidine-3-carboxamide (CID 16863046) is N-(6-bromo-3-methyl-1,3-benzothiazol-2-ylidene)-1-(4-methoxyphenyl)sulfonylpiperidine-3-carboxamide.
What is the SMILES notation for N-(6-bromo-3-methyl-1,3-benzothiazol-2-ylidene)-1-(4-methoxyphenyl)sulfonylpiperidine-3-carboxamide?
The canonical SMILES for N-(6-bromo-3-methyl-1,3-benzothiazol-2-ylidene)-1-(4-methoxyphenyl)sulfonylpiperidine-3-carboxamide is COc1ccc(S(=O)(=O)N2CCCC(C(=O)/N=c3\sc4cc(Br)ccc4n3C)C2)cc1.
What is the InChIKey of N-(6-bromo-3-methyl-1,3-benzothiazol-2-ylidene)-1-(4-methoxyphenyl)sulfonylpiperidine-3-carboxamide?
The InChIKey is KAXLWLNPZSSKJB-LNVKXUELSA-N. The full InChI is InChI=1S/C21H22BrN3O4S2/c1-24-18-10-5-15(22)12-19(18)30-21(24)23-20(26)14-4-3-11-25(13-14)31(27,28)17-8-6-16(29-2)7-9-17/h5-10,12,14H,3-4,11,13H2,1-2H3/b23-21-.
What are the key properties of N-(6-bromo-3-methyl-1,3-benzothiazol-2-ylidene)-1-(4-methoxyphenyl)sulfonylpiperidine-3-carboxamide?
N-(6-bromo-3-methyl-1,3-benzothiazol-2-ylidene)-1-(4-methoxyphenyl)sulfonylpiperidine-3-carboxamide has a molecular weight of 524.46 g/mol, XLogP of 3.54, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(6-bromo-3-methyl-1,3-benzothiazol-2-ylidene)-1-(4-methoxyphenyl)sulfonylpiperidine-3-carboxamide is sourced from PubChem (CID 16863046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).