3-cyclohexyl-7-pyrrolidin-1-ylsulfonyl-3,4-dihydro-2H-1λ6,2,4-benzothiadiazine 1,1-dioxide

C17H25N3O4S2 — CID 22324007

IUPAC3-cyclohexyl-7-pyrrolidin-1-ylsulfonyl-3,4-dihydro-2H-1λ6,2,4-benzothiadiazine 1,1-dioxide
SMILESO=S1(=O)NC(C2CCCCC2)Nc2ccc(S(=O)(=O)N3CCCC3)cc21
InChIInChI=1S/C17H25N3O4S2/c21-25(22)16-12-14(26(23,24)20-10-4-5-11-20)8-9-15(16)18-17(19-25)13-6-2-1-3-7-13/h8-9,12-13,17-19H,1-7,10-11H2
InChIKeyPERVUQCEACNMMX-UHFFFAOYSA-N
MW399.54 g/mol
LogP2.08
Rot. Bonds3

About 3-cyclohexyl-7-pyrrolidin-1-ylsulfonyl-3,4-dihydro-2H-1λ6,2,4-benzothiadiazine 1,1-dioxide

3-cyclohexyl-7-pyrrolidin-1-ylsulfonyl-3,4-dihydro-2H-1λ6,2,4-benzothiadiazine 1,1-dioxide (PubChem CID 22324007) has the molecular formula C17H25N3O4S2 and a molecular weight of 399.54 g/mol. Its IUPAC name is 3-cyclohexyl-7-pyrrolidin-1-ylsulfonyl-3,4-dihydro-2H-1λ6,2,4-benzothiadiazine 1,1-dioxide.

Molecular Properties

Compound Name3-cyclohexyl-7-pyrrolidin-1-ylsulfonyl-3,4-dihydro-2H-1λ6,2,4-benzothiadiazine 1,1-dioxide
PubChem CID22324007
Molecular FormulaC17H25N3O4S2
Molecular Weight399.54 g/mol
Exact Mass399.13
IUPAC Name3-cyclohexyl-7-pyrrolidin-1-ylsulfonyl-3,4-dihydro-2H-1λ6,2,4-benzothiadiazine 1,1-dioxide
SMILESO=S1(=O)NC(C2CCCCC2)Nc2ccc(S(=O)(=O)N3CCCC3)cc21
InChIInChI=1S/C17H25N3O4S2/c21-25(22)16-12-14(26(23,24)20-10-4-5-11-20)8-9-15(16)18-17(19-25)13-6-2-1-3-7-13/h8-9,12-13,17-19H,1-7,10-11H2
InChIKeyPERVUQCEACNMMX-UHFFFAOYSA-N
XLogP2.08
TPSA95.58 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.54
LogP ≤ 52.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

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CID 981056
2-(azepan-1-ylsulfonyl)-7-piperidin-1-ylsulfonylfluoren-9-one
CID 2802043
(4aS,5R,10bS)-5-cyclohexyl-9-piperidin-1-ylsulfonyl-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinoline;hydrochloride
CID 71666514
(4aS,5R,10bS)-5-cyclopentyl-9-piperidin-1-ylsulfonyl-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinoline;hydrochloride
CID 71666814
7-piperidin-1-ylsulfonyl-1,5-dihydro-1,5-benzodiazepine-2,4-dione
CID 20949437
6-piperidin-1-ylsulfonyl-1,2,3,4-tetrahydroquinoline
CID 7064078
5-(azepan-1-ylsulfonyl)-2,3-dihydro-1H-isoindole
CID 107421717
7-piperidin-1-ylsulfonyl-3-propyl-3,4-dihydro-2H-1,2,4-benzothiadiazine
CID 56978369
(2S)-7-(azepan-1-ylsulfonyl)-2-methyl-4H-1,4-benzoxazin-3-one
CID 124854790
nickel(2+);4-piperidin-1-ylsulfonylbenzene-1,2-dithiol
CID 18781712
4-(azepan-1-ylsulfonyl)-N-cyclohexylbenzenesulfonamide
CID 1167072
[(4aS,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-(2-methyl-5-piperidin-1-ylsulfonylphenyl)methanone
CID 9296320

Frequently Asked Questions

What is the IUPAC name of 3-cyclohexyl-7-pyrrolidin-1-ylsulfonyl-3,4-dihydro-2H-1λ6,2,4-benzothiadiazine 1,1-dioxide?
The IUPAC name of 3-cyclohexyl-7-pyrrolidin-1-ylsulfonyl-3,4-dihydro-2H-1λ6,2,4-benzothiadiazine 1,1-dioxide (CID 22324007) is 3-cyclohexyl-7-pyrrolidin-1-ylsulfonyl-3,4-dihydro-2H-1λ6,2,4-benzothiadiazine 1,1-dioxide.
What is the SMILES notation for 3-cyclohexyl-7-pyrrolidin-1-ylsulfonyl-3,4-dihydro-2H-1λ6,2,4-benzothiadiazine 1,1-dioxide?
The canonical SMILES for 3-cyclohexyl-7-pyrrolidin-1-ylsulfonyl-3,4-dihydro-2H-1λ6,2,4-benzothiadiazine 1,1-dioxide is O=S1(=O)NC(C2CCCCC2)Nc2ccc(S(=O)(=O)N3CCCC3)cc21.
What is the InChIKey of 3-cyclohexyl-7-pyrrolidin-1-ylsulfonyl-3,4-dihydro-2H-1λ6,2,4-benzothiadiazine 1,1-dioxide?
The InChIKey is PERVUQCEACNMMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25N3O4S2/c21-25(22)16-12-14(26(23,24)20-10-4-5-11-20)8-9-15(16)18-17(19-25)13-6-2-1-3-7-13/h8-9,12-13,17-19H,1-7,10-11H2.
What are the key properties of 3-cyclohexyl-7-pyrrolidin-1-ylsulfonyl-3,4-dihydro-2H-1λ6,2,4-benzothiadiazine 1,1-dioxide?
3-cyclohexyl-7-pyrrolidin-1-ylsulfonyl-3,4-dihydro-2H-1λ6,2,4-benzothiadiazine 1,1-dioxide has a molecular weight of 399.54 g/mol, XLogP of 2.08, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyclohexyl-7-pyrrolidin-1-ylsulfonyl-3,4-dihydro-2H-1λ6,2,4-benzothiadiazine 1,1-dioxide is sourced from PubChem (CID 22324007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).