trans-(1R,2R)-2-[4-(2,1,3-benzothiadiazol-4-ylsulfonyl)piperazin-1-yl]cyclohexan-1-ol

C16H22N4O3S2 — CID 155959795

IUPACtrans-(1R,2R)-2-[4-(2,1,3-benzothiadiazol-4-ylsulfonyl)piperazin-1-yl]cyclohexan-1-ol
SMILESO=S(=O)(c1cccc2nsnc12)N1CCN([C@@H]2CCCC[C@H]2O)CC1
InChIInChI=1S/C16H22N4O3S2/c21-14-6-2-1-5-13(14)19-8-10-20(11-9-19)25(22,23)15-7-3-4-12-16(15)18-24-17-12/h3-4,7,13-14,21H,1-2,5-6,8-11H2/t13-,14-/m1/s1
InChIKeyYRSRUDYSUNEXBD-ZIAGYGMSSA-N
MW382.51 g/mol
LogP1.30
Rot. Bonds3

About trans-(1R,2R)-2-[4-(2,1,3-benzothiadiazol-4-ylsulfonyl)piperazin-1-yl]cyclohexan-1-ol

trans-(1R,2R)-2-[4-(2,1,3-benzothiadiazol-4-ylsulfonyl)piperazin-1-yl]cyclohexan-1-ol (PubChem CID 155959795) has the molecular formula C16H22N4O3S2 and a molecular weight of 382.51 g/mol. Its IUPAC name is trans-(1R,2R)-2-[4-(2,1,3-benzothiadiazol-4-ylsulfonyl)piperazin-1-yl]cyclohexan-1-ol.

Molecular Properties

Compound Nametrans-(1R,2R)-2-[4-(2,1,3-benzothiadiazol-4-ylsulfonyl)piperazin-1-yl]cyclohexan-1-ol
PubChem CID155959795
Molecular FormulaC16H22N4O3S2
Molecular Weight382.51 g/mol
Exact Mass382.11
IUPAC Nametrans-(1R,2R)-2-[4-(2,1,3-benzothiadiazol-4-ylsulfonyl)piperazin-1-yl]cyclohexan-1-ol
SMILESO=S(=O)(c1cccc2nsnc12)N1CCN([C@@H]2CCCC[C@H]2O)CC1
InChIInChI=1S/C16H22N4O3S2/c21-14-6-2-1-5-13(14)19-8-10-20(11-9-19)25(22,23)15-7-3-4-12-16(15)18-24-17-12/h3-4,7,13-14,21H,1-2,5-6,8-11H2/t13-,14-/m1/s1
InChIKeyYRSRUDYSUNEXBD-ZIAGYGMSSA-N
XLogP1.30
TPSA86.63 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.51
LogP ≤ 51.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

(3S,4S)-1-(2,1,3-benzothiadiazol-4-ylsulfonyl)piperidine-3,4-diol
CID 56898413
4-(2,1,3-benzothiadiazol-4-ylsulfonyl)-N-cyclooctylpiperazine-1-carboxamide
CID 46673780
2-[4-(2,1,3-benzothiadiazol-4-ylsulfonyl)piperazin-1-yl]-N-cyclopentyl-2-oxoacetamide
CID 29128175
4-[[4-(oxolan-3-yl)-1,4-diazepan-1-yl]sulfonyl]-2,1,3-benzothiadiazole
CID 134161234
azepan-1-yl-[1-(2,1,3-benzothiadiazol-4-ylsulfonyl)piperidin-4-yl]methanone
CID 20853463
1-(2,1,3-benzothiadiazol-4-ylsulfonyl)-N-cycloheptylpiperidine-4-carboxamide
CID 15994367
(3R)-1-(2,1,3-benzothiadiazol-4-ylsulfonyl)piperidin-3-amine
CID 102977572
N-[1-(2,1,3-benzothiadiazol-4-ylsulfonyl)piperidin-4-yl]-N-methylmethanesulfonamide
CID 48737430
[1-(2,1,3-benzothiadiazol-4-ylsulfonyl)piperidin-4-yl]-phenylmethanone
CID 55488622
4-[1-(2,1,3-benzothiadiazol-4-ylsulfonyl)piperidin-4-yl]-1,4-thiazinane 1,1-dioxide
CID 167882512
2-[4-(2,1,3-benzothiadiazol-4-ylsulfonyl)piperazin-1-yl]-N-cyclopropyl-2-oxoacetamide
CID 29133699
(3R,4R)-1-(2,1,3-benzothiadiazol-4-ylsulfonyl)-4-fluoropyrrolidin-3-ol
CID 131927977

Frequently Asked Questions

What is the IUPAC name of trans-(1R,2R)-2-[4-(2,1,3-benzothiadiazol-4-ylsulfonyl)piperazin-1-yl]cyclohexan-1-ol?
The IUPAC name of trans-(1R,2R)-2-[4-(2,1,3-benzothiadiazol-4-ylsulfonyl)piperazin-1-yl]cyclohexan-1-ol (CID 155959795) is trans-(1R,2R)-2-[4-(2,1,3-benzothiadiazol-4-ylsulfonyl)piperazin-1-yl]cyclohexan-1-ol.
What is the SMILES notation for trans-(1R,2R)-2-[4-(2,1,3-benzothiadiazol-4-ylsulfonyl)piperazin-1-yl]cyclohexan-1-ol?
The canonical SMILES for trans-(1R,2R)-2-[4-(2,1,3-benzothiadiazol-4-ylsulfonyl)piperazin-1-yl]cyclohexan-1-ol is O=S(=O)(c1cccc2nsnc12)N1CCN([C@@H]2CCCC[C@H]2O)CC1.
What is the InChIKey of trans-(1R,2R)-2-[4-(2,1,3-benzothiadiazol-4-ylsulfonyl)piperazin-1-yl]cyclohexan-1-ol?
The InChIKey is YRSRUDYSUNEXBD-ZIAGYGMSSA-N. The full InChI is InChI=1S/C16H22N4O3S2/c21-14-6-2-1-5-13(14)19-8-10-20(11-9-19)25(22,23)15-7-3-4-12-16(15)18-24-17-12/h3-4,7,13-14,21H,1-2,5-6,8-11H2/t13-,14-/m1/s1.
What are the key properties of trans-(1R,2R)-2-[4-(2,1,3-benzothiadiazol-4-ylsulfonyl)piperazin-1-yl]cyclohexan-1-ol?
trans-(1R,2R)-2-[4-(2,1,3-benzothiadiazol-4-ylsulfonyl)piperazin-1-yl]cyclohexan-1-ol has a molecular weight of 382.51 g/mol, XLogP of 1.30, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1R,2R)-2-[4-(2,1,3-benzothiadiazol-4-ylsulfonyl)piperazin-1-yl]cyclohexan-1-ol is sourced from PubChem (CID 155959795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).