1-methyl-3-[1-(1-methylimidazol-4-yl)sulfonylpiperidin-4-yl]-2λ6,1,3-benzothiadiazole 2,2-dioxide

C16H21N5O4S2 — CID 119103188

IUPAC1-methyl-3-[1-(1-methylimidazol-4-yl)sulfonylpiperidin-4-yl]-2λ6,1,3-benzothiadiazole 2,2-dioxide
SMILESCN1c2ccccc2N(C2CCN(S(=O)(=O)c3cn(C)cn3)CC2)S1(=O)=O
InChIInChI=1S/C16H21N5O4S2/c1-18-11-16(17-12-18)26(22,23)20-9-7-13(8-10-20)21-15-6-4-3-5-14(15)19(2)27(21,24)25/h3-6,11-13H,7-10H2,1-2H3
InChIKeyISEKUKJKRGYUJA-UHFFFAOYSA-N
MW411.51 g/mol
LogP0.77
Rot. Bonds3

About 1-methyl-3-[1-(1-methylimidazol-4-yl)sulfonylpiperidin-4-yl]-2λ6,1,3-benzothiadiazole 2,2-dioxide

1-methyl-3-[1-(1-methylimidazol-4-yl)sulfonylpiperidin-4-yl]-2λ6,1,3-benzothiadiazole 2,2-dioxide (PubChem CID 119103188) has the molecular formula C16H21N5O4S2 and a molecular weight of 411.51 g/mol. Its IUPAC name is 1-methyl-3-[1-(1-methylimidazol-4-yl)sulfonylpiperidin-4-yl]-2λ6,1,3-benzothiadiazole 2,2-dioxide.

Molecular Properties

Compound Name1-methyl-3-[1-(1-methylimidazol-4-yl)sulfonylpiperidin-4-yl]-2λ6,1,3-benzothiadiazole 2,2-dioxide
PubChem CID119103188
Molecular FormulaC16H21N5O4S2
Molecular Weight411.51 g/mol
Exact Mass411.10
IUPAC Name1-methyl-3-[1-(1-methylimidazol-4-yl)sulfonylpiperidin-4-yl]-2λ6,1,3-benzothiadiazole 2,2-dioxide
SMILESCN1c2ccccc2N(C2CCN(S(=O)(=O)c3cn(C)cn3)CC2)S1(=O)=O
InChIInChI=1S/C16H21N5O4S2/c1-18-11-16(17-12-18)26(22,23)20-9-7-13(8-10-20)21-15-6-4-3-5-14(15)19(2)27(21,24)25/h3-6,11-13H,7-10H2,1-2H3
InChIKeyISEKUKJKRGYUJA-UHFFFAOYSA-N
XLogP0.77
TPSA95.82 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.51
LogP ≤ 50.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

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CID 119103189
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2-methyl-1-[1-(1-methylimidazol-4-yl)sulfonylpiperidin-4-yl]piperidine
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1-(1-methylimidazol-4-yl)sulfonylpiperazine
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1-(2,3-dimethylphenyl)-4-(1-methylimidazol-4-yl)sulfonylpiperazine
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1-(1-methylimidazol-4-yl)sulfonyl-4-(4-methylphenoxy)piperidine
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1-(1-methylimidazol-4-yl)sulfonylpiperazine;hydrochloride
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2-(1-methylimidazol-4-yl)sulfonyl-1,3,3a,4,5,6,7,7a-octahydroisoindole
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8-methyl-1-[1-(1-methylimidazol-4-yl)sulfonylpiperidin-4-yl]-4H-3,1-benzoxazin-2-one
CID 58792819

Frequently Asked Questions

What is the IUPAC name of 1-methyl-3-[1-(1-methylimidazol-4-yl)sulfonylpiperidin-4-yl]-2λ6,1,3-benzothiadiazole 2,2-dioxide?
The IUPAC name of 1-methyl-3-[1-(1-methylimidazol-4-yl)sulfonylpiperidin-4-yl]-2λ6,1,3-benzothiadiazole 2,2-dioxide (CID 119103188) is 1-methyl-3-[1-(1-methylimidazol-4-yl)sulfonylpiperidin-4-yl]-2λ6,1,3-benzothiadiazole 2,2-dioxide.
What is the SMILES notation for 1-methyl-3-[1-(1-methylimidazol-4-yl)sulfonylpiperidin-4-yl]-2λ6,1,3-benzothiadiazole 2,2-dioxide?
The canonical SMILES for 1-methyl-3-[1-(1-methylimidazol-4-yl)sulfonylpiperidin-4-yl]-2λ6,1,3-benzothiadiazole 2,2-dioxide is CN1c2ccccc2N(C2CCN(S(=O)(=O)c3cn(C)cn3)CC2)S1(=O)=O.
What is the InChIKey of 1-methyl-3-[1-(1-methylimidazol-4-yl)sulfonylpiperidin-4-yl]-2λ6,1,3-benzothiadiazole 2,2-dioxide?
The InChIKey is ISEKUKJKRGYUJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N5O4S2/c1-18-11-16(17-12-18)26(22,23)20-9-7-13(8-10-20)21-15-6-4-3-5-14(15)19(2)27(21,24)25/h3-6,11-13H,7-10H2,1-2H3.
What are the key properties of 1-methyl-3-[1-(1-methylimidazol-4-yl)sulfonylpiperidin-4-yl]-2λ6,1,3-benzothiadiazole 2,2-dioxide?
1-methyl-3-[1-(1-methylimidazol-4-yl)sulfonylpiperidin-4-yl]-2λ6,1,3-benzothiadiazole 2,2-dioxide has a molecular weight of 411.51 g/mol, XLogP of 0.77, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-3-[1-(1-methylimidazol-4-yl)sulfonylpiperidin-4-yl]-2λ6,1,3-benzothiadiazole 2,2-dioxide is sourced from PubChem (CID 119103188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).