3-(6-chloronaphthalen-2-yl)sulfonyl-1-[1-(3-methyl-2-methylimino-1,3-thiazol-4-yl)piperidin-1-ium-1-yl]propan-1-one

C23H27ClN3O3S2+ — CID 23130886

IUPAC3-(6-chloronaphthalen-2-yl)sulfonyl-1-[1-(3-methyl-2-methylimino-1,3-thiazol-4-yl)piperidin-1-ium-1-yl]propan-1-one
SMILESC/N=c1\scc([N+]2(C(=O)CCS(=O)(=O)c3ccc4cc(Cl)ccc4c3)CCCCC2)n1C
InChIInChI=1S/C23H27ClN3O3S2/c1-25-23-26(2)21(16-31-23)27(11-4-3-5-12-27)22(28)10-13-32(29,30)20-9-7-17-14-19(24)8-6-18(17)15-20/h6-9,14-16H,3-5,10-13H2,1-2H3/q+1/b25-23-
InChIKeyHQARUMNZQGEKSQ-BZZOAKBMSA-N
MW493.07 g/mol
LogP4.31
Rot. Bonds5

About 3-(6-chloronaphthalen-2-yl)sulfonyl-1-[1-(3-methyl-2-methylimino-1,3-thiazol-4-yl)piperidin-1-ium-1-yl]propan-1-one

3-(6-chloronaphthalen-2-yl)sulfonyl-1-[1-(3-methyl-2-methylimino-1,3-thiazol-4-yl)piperidin-1-ium-1-yl]propan-1-one (PubChem CID 23130886) has the molecular formula C23H27ClN3O3S2+ and a molecular weight of 493.07 g/mol. Its IUPAC name is 3-(6-chloronaphthalen-2-yl)sulfonyl-1-[1-(3-methyl-2-methylimino-1,3-thiazol-4-yl)piperidin-1-ium-1-yl]propan-1-one.

Molecular Properties

Compound Name3-(6-chloronaphthalen-2-yl)sulfonyl-1-[1-(3-methyl-2-methylimino-1,3-thiazol-4-yl)piperidin-1-ium-1-yl]propan-1-one
PubChem CID23130886
Molecular FormulaC23H27ClN3O3S2+
Molecular Weight493.07 g/mol
Exact Mass492.12
IUPAC Name3-(6-chloronaphthalen-2-yl)sulfonyl-1-[1-(3-methyl-2-methylimino-1,3-thiazol-4-yl)piperidin-1-ium-1-yl]propan-1-one
SMILESC/N=c1\scc([N+]2(C(=O)CCS(=O)(=O)c3ccc4cc(Cl)ccc4c3)CCCCC2)n1C
InChIInChI=1S/C23H27ClN3O3S2/c1-25-23-26(2)21(16-31-23)27(11-4-3-5-12-27)22(28)10-13-32(29,30)20-9-7-17-14-19(24)8-6-18(17)15-20/h6-9,14-16H,3-5,10-13H2,1-2H3/q+1/b25-23-
InChIKeyHQARUMNZQGEKSQ-BZZOAKBMSA-N
XLogP4.31
TPSA68.50 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.07
LogP ≤ 54.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

3-(6-Chloronaphthalen-2-yl)sulfonyl-1-[4-[(3-methyl-2-methylimino-1,3-thiazol-4-yl)methyl]piperazin-1-yl]propan-1-one
CID 11249178
3-(6-Chloronaphthalen-2-yl)sulfonyl-1-[4-[2-(2-methylimino-1,3-thiazol-3-yl)ethyl]piperidin-1-yl]propan-1-one
CID 11272109
3-(6-Chloronaphthalen-2-yl)sulfonyl-1-[4-[(2-imino-3-methyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]propan-1-one
CID 11363885
2-[(2Z)-2-[1-[3-(6-chloronaphthalen-2-yl)sulfonylpropanoyl]piperidin-1-ium-1-yl]imino-5-methyl-1,3-thiazol-3-yl]acetate
CID 18770141
3-(6-Chloronaphthalen-2-yl)sulfonyl-1-[1-[4-(hydroxymethyl)-3-methyl-2-methylimino-1,3-thiazol-5-yl]piperidin-1-ium-1-yl]propan-1-one
CID 23130855
5-[1-[3-(6-Chloronaphthalen-2-yl)sulfonylpropanoyl]piperidin-1-ium-1-yl]-3-methyl-2-methylimino-1,3-thiazole-4-carboxylic acid
CID 23130859
3-(6-Chloronaphthalen-2-yl)sulfonyl-1-[1-[(2-methylimino-1,3-thiazol-3-yl)methyl]piperidin-1-ium-1-yl]propan-1-one
CID 23130860
3-(6-Chloronaphthalen-2-yl)sulfonyl-1-[1-(5,6-dihydroimidazo[2,1-b][1,3]thiazol-2-ylmethyl)piperidin-1-ium-1-yl]propan-1-one
CID 23130866
3-(6-Chloronaphthalen-2-yl)sulfonyl-1-[4-[(2-imino-3-methyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]propan-1-one;dihydrochloride
CID 23130871
3-(6-chloronaphthalen-2-yl)sulfonyl-1-[1-(6,7-dihydro-5H-[1,3]thiazolo[3,2-a]pyrimidin-2-ylmethyl)piperidin-1-ium-1-yl]propan-1-one
CID 23130872
N-((2Z)-4-((4-(3-((6-Chloro-2-naphthyl)sulfonyl)propanoyl)-1-piperazinyl)methyl)-3-methyl-1,3-thiazol-2(3H)-ylidene)-N-methylamine dihydrochloride
CID 23130878
6-chloro-N-[2-[4-(3-methyl-2-methylimino-1,3-thiazol-5-yl)piperidin-1-yl]-2-oxoethyl]naphthalene-2-sulfonamide
CID 23130879

Frequently Asked Questions

What is the IUPAC name of 3-(6-chloronaphthalen-2-yl)sulfonyl-1-[1-(3-methyl-2-methylimino-1,3-thiazol-4-yl)piperidin-1-ium-1-yl]propan-1-one?
The IUPAC name of 3-(6-chloronaphthalen-2-yl)sulfonyl-1-[1-(3-methyl-2-methylimino-1,3-thiazol-4-yl)piperidin-1-ium-1-yl]propan-1-one (CID 23130886) is 3-(6-chloronaphthalen-2-yl)sulfonyl-1-[1-(3-methyl-2-methylimino-1,3-thiazol-4-yl)piperidin-1-ium-1-yl]propan-1-one.
What is the SMILES notation for 3-(6-chloronaphthalen-2-yl)sulfonyl-1-[1-(3-methyl-2-methylimino-1,3-thiazol-4-yl)piperidin-1-ium-1-yl]propan-1-one?
The canonical SMILES for 3-(6-chloronaphthalen-2-yl)sulfonyl-1-[1-(3-methyl-2-methylimino-1,3-thiazol-4-yl)piperidin-1-ium-1-yl]propan-1-one is C/N=c1\scc([N+]2(C(=O)CCS(=O)(=O)c3ccc4cc(Cl)ccc4c3)CCCCC2)n1C.
What is the InChIKey of 3-(6-chloronaphthalen-2-yl)sulfonyl-1-[1-(3-methyl-2-methylimino-1,3-thiazol-4-yl)piperidin-1-ium-1-yl]propan-1-one?
The InChIKey is HQARUMNZQGEKSQ-BZZOAKBMSA-N. The full InChI is InChI=1S/C23H27ClN3O3S2/c1-25-23-26(2)21(16-31-23)27(11-4-3-5-12-27)22(28)10-13-32(29,30)20-9-7-17-14-19(24)8-6-18(17)15-20/h6-9,14-16H,3-5,10-13H2,1-2H3/q+1/b25-23-.
What are the key properties of 3-(6-chloronaphthalen-2-yl)sulfonyl-1-[1-(3-methyl-2-methylimino-1,3-thiazol-4-yl)piperidin-1-ium-1-yl]propan-1-one?
3-(6-chloronaphthalen-2-yl)sulfonyl-1-[1-(3-methyl-2-methylimino-1,3-thiazol-4-yl)piperidin-1-ium-1-yl]propan-1-one has a molecular weight of 493.07 g/mol, XLogP of 4.31, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(6-chloronaphthalen-2-yl)sulfonyl-1-[1-(3-methyl-2-methylimino-1,3-thiazol-4-yl)piperidin-1-ium-1-yl]propan-1-one is sourced from PubChem (CID 23130886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).