3-[(3S)-1-pyrrolidin-1-ylsulfonylpiperidin-3-yl]-4H-1λ6,2,4-benzothiadiazine 1,1-dioxide

C16H22N4O4S2 — CID 92576395

IUPAC3-[(3S)-1-pyrrolidin-1-ylsulfonylpiperidin-3-yl]-4H-1λ6,2,4-benzothiadiazine 1,1-dioxide
SMILESO=S1(=O)N=C([C@H]2CCCN(S(=O)(=O)N3CCCC3)C2)Nc2ccccc21
InChIInChI=1S/C16H22N4O4S2/c21-25(22)15-8-2-1-7-14(15)17-16(18-25)13-6-5-11-20(12-13)26(23,24)19-9-3-4-10-19/h1-2,7-8,13H,3-6,9-12H2,(H,17,18)/t13-/m0/s1
InChIKeyVWVRCAGCCRDQTI-ZDUSSCGKSA-N
MW398.51 g/mol
LogP1.25
Rot. Bonds3

About 3-[(3S)-1-pyrrolidin-1-ylsulfonylpiperidin-3-yl]-4H-1λ6,2,4-benzothiadiazine 1,1-dioxide

3-[(3S)-1-pyrrolidin-1-ylsulfonylpiperidin-3-yl]-4H-1λ6,2,4-benzothiadiazine 1,1-dioxide (PubChem CID 92576395) has the molecular formula C16H22N4O4S2 and a molecular weight of 398.51 g/mol. Its IUPAC name is 3-[(3S)-1-pyrrolidin-1-ylsulfonylpiperidin-3-yl]-4H-1λ6,2,4-benzothiadiazine 1,1-dioxide.

Molecular Properties

Compound Name3-[(3S)-1-pyrrolidin-1-ylsulfonylpiperidin-3-yl]-4H-1λ6,2,4-benzothiadiazine 1,1-dioxide
PubChem CID92576395
Molecular FormulaC16H22N4O4S2
Molecular Weight398.51 g/mol
Exact Mass398.11
IUPAC Name3-[(3S)-1-pyrrolidin-1-ylsulfonylpiperidin-3-yl]-4H-1λ6,2,4-benzothiadiazine 1,1-dioxide
SMILESO=S1(=O)N=C([C@H]2CCCN(S(=O)(=O)N3CCCC3)C2)Nc2ccccc21
InChIInChI=1S/C16H22N4O4S2/c21-25(22)15-8-2-1-7-14(15)17-16(18-25)13-6-5-11-20(12-13)26(23,24)19-9-3-4-10-19/h1-2,7-8,13H,3-6,9-12H2,(H,17,18)/t13-/m0/s1
InChIKeyVWVRCAGCCRDQTI-ZDUSSCGKSA-N
XLogP1.25
TPSA99.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.51
LogP ≤ 51.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3-[1-[(3,4-difluorophenyl)methyl]piperidin-3-yl]-4H-1λ6,2,4-benzothiadiazine 1,1-dioxide
CID 110225359
[(3S)-3-(1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)piperidin-1-yl]-[(2S)-oxolan-2-yl]methanone
CID 92576346
3-[(3S)-1-[[5-(2-methylpropyl)thiophen-2-yl]methyl]piperidin-3-yl]-4H-1λ6,2,4-benzothiadiazine 1,1-dioxide
CID 92579228
1-[3-(1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)piperidin-1-yl]-4-pyridin-4-ylbutan-1-one
CID 110225272
2-(3,5-dimethyl-1,2,4-triazol-1-yl)-1-[3-(1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)piperidin-1-yl]ethanone
CID 110225274
(5S)-5-cyclohexyl-3-(1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)-1-(3-methylbutyl)pyrrolidine-2,4-dione
CID 11743485
3-(2-pyrrolidin-1-ylethylsulfanyl)-4H-1λ6,2,4-benzothiadiazine 1,1-dioxide
CID 94948859
2-[(1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)sulfanyl]-1-piperidin-1-ylethanone
CID 18579931
(3S)-3-(4-methyl-1,2,4-triazol-3-yl)-1-piperidin-1-ylsulfonylpiperidine
CID 94159166
4-[3-(1H-pyrazol-5-yl)piperidin-1-yl]sulfonylmorpholine
CID 110270790
N,N-dimethyl-4-(1-pyrrolidin-1-ylsulfonylpiperidin-3-yl)pyridin-2-amine
CID 110105853
2-[(1-pyrrolidin-1-ylsulfonylpiperidin-3-yl)methyl]pyridine
CID 110096214

Frequently Asked Questions

What is the IUPAC name of 3-[(3S)-1-pyrrolidin-1-ylsulfonylpiperidin-3-yl]-4H-1λ6,2,4-benzothiadiazine 1,1-dioxide?
The IUPAC name of 3-[(3S)-1-pyrrolidin-1-ylsulfonylpiperidin-3-yl]-4H-1λ6,2,4-benzothiadiazine 1,1-dioxide (CID 92576395) is 3-[(3S)-1-pyrrolidin-1-ylsulfonylpiperidin-3-yl]-4H-1λ6,2,4-benzothiadiazine 1,1-dioxide.
What is the SMILES notation for 3-[(3S)-1-pyrrolidin-1-ylsulfonylpiperidin-3-yl]-4H-1λ6,2,4-benzothiadiazine 1,1-dioxide?
The canonical SMILES for 3-[(3S)-1-pyrrolidin-1-ylsulfonylpiperidin-3-yl]-4H-1λ6,2,4-benzothiadiazine 1,1-dioxide is O=S1(=O)N=C([C@H]2CCCN(S(=O)(=O)N3CCCC3)C2)Nc2ccccc21.
What is the InChIKey of 3-[(3S)-1-pyrrolidin-1-ylsulfonylpiperidin-3-yl]-4H-1λ6,2,4-benzothiadiazine 1,1-dioxide?
The InChIKey is VWVRCAGCCRDQTI-ZDUSSCGKSA-N. The full InChI is InChI=1S/C16H22N4O4S2/c21-25(22)15-8-2-1-7-14(15)17-16(18-25)13-6-5-11-20(12-13)26(23,24)19-9-3-4-10-19/h1-2,7-8,13H,3-6,9-12H2,(H,17,18)/t13-/m0/s1.
What are the key properties of 3-[(3S)-1-pyrrolidin-1-ylsulfonylpiperidin-3-yl]-4H-1λ6,2,4-benzothiadiazine 1,1-dioxide?
3-[(3S)-1-pyrrolidin-1-ylsulfonylpiperidin-3-yl]-4H-1λ6,2,4-benzothiadiazine 1,1-dioxide has a molecular weight of 398.51 g/mol, XLogP of 1.25, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3S)-1-pyrrolidin-1-ylsulfonylpiperidin-3-yl]-4H-1λ6,2,4-benzothiadiazine 1,1-dioxide is sourced from PubChem (CID 92576395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).