N-[2-[(3S)-1-ethylpiperidin-3-yl]ethyl]-2,1,3-benzoxadiazole-4-sulfonamide

C15H22N4O3S — CID 95229855

IUPACN-[2-[(3S)-1-ethylpiperidin-3-yl]ethyl]-2,1,3-benzoxadiazole-4-sulfonamide
SMILESCCN1CCC[C@@H](CCNS(=O)(=O)c2cccc3nonc23)C1
InChIInChI=1S/C15H22N4O3S/c1-2-19-10-4-5-12(11-19)8-9-16-23(20,21)14-7-3-6-13-15(14)18-22-17-13/h3,6-7,12,16H,2,4-5,8-11H2,1H3/t12-/m0/s1
InChIKeyMXZHWKQRPLLEFT-LBPRGKRZSA-N
MW338.43 g/mol
LogP1.62
Rot. Bonds6

About N-[2-[(3S)-1-ethylpiperidin-3-yl]ethyl]-2,1,3-benzoxadiazole-4-sulfonamide

N-[2-[(3S)-1-ethylpiperidin-3-yl]ethyl]-2,1,3-benzoxadiazole-4-sulfonamide (PubChem CID 95229855) has the molecular formula C15H22N4O3S and a molecular weight of 338.43 g/mol. Its IUPAC name is N-[2-[(3S)-1-ethylpiperidin-3-yl]ethyl]-2,1,3-benzoxadiazole-4-sulfonamide.

Molecular Properties

Compound NameN-[2-[(3S)-1-ethylpiperidin-3-yl]ethyl]-2,1,3-benzoxadiazole-4-sulfonamide
PubChem CID95229855
Molecular FormulaC15H22N4O3S
Molecular Weight338.43 g/mol
Exact Mass338.14
IUPAC NameN-[2-[(3S)-1-ethylpiperidin-3-yl]ethyl]-2,1,3-benzoxadiazole-4-sulfonamide
SMILESCCN1CCC[C@@H](CCNS(=O)(=O)c2cccc3nonc23)C1
InChIInChI=1S/C15H22N4O3S/c1-2-19-10-4-5-12(11-19)8-9-16-23(20,21)14-7-3-6-13-15(14)18-22-17-13/h3,6-7,12,16H,2,4-5,8-11H2,1H3/t12-/m0/s1
InChIKeyMXZHWKQRPLLEFT-LBPRGKRZSA-N
XLogP1.62
TPSA88.33 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.43
LogP ≤ 51.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-octyl-2,1,3-benzoxadiazole-4-sulfonamide
CID 19681346
N-[2-(dimethylamino)ethyl]-2,1,3-benzoxadiazole-4-sulfonamide
CID 25238444
N-[4-(3,4-dihydro-1H-isoquinolin-2-yl)butyl]-2,1,3-benzoxadiazole-4-sulfonamide
CID 58859292
4-[2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]sulfonyl-2,1,3-benzoxadiazole
CID 71916159
N-[4-(2-methylbutan-2-yl)cyclohexyl]-2,1,3-benzoxadiazole-4-sulfonamide
CID 17377916
2-methyl-N-[2-[(3R)-1-propan-2-ylpiperidin-3-yl]ethyl]benzenesulfonamide
CID 95190119
4-(2,1,3-benzoxadiazol-4-ylsulfonylamino)butanoate
CID 4105183
N-[3-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)propyl]-2,1,3-benzoxadiazole-4-sulfonamide;hydrochloride
CID 140534314
N-[[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]methyl]-2,1,3-benzoxadiazole-4-sulfonamide
CID 124779535
N-[4-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)butyl]-2,1,3-benzoxadiazole-4-sulfonamide
CID 58859297
N-(2-cyclobutylethyl)-2-methylbenzenesulfonamide
CID 115690445
N-[(4-methoxyphenyl)methyl]-2,1,3-benzoxadiazole-4-sulfonamide
CID 19680703

Frequently Asked Questions

What is the IUPAC name of N-[2-[(3S)-1-ethylpiperidin-3-yl]ethyl]-2,1,3-benzoxadiazole-4-sulfonamide?
The IUPAC name of N-[2-[(3S)-1-ethylpiperidin-3-yl]ethyl]-2,1,3-benzoxadiazole-4-sulfonamide (CID 95229855) is N-[2-[(3S)-1-ethylpiperidin-3-yl]ethyl]-2,1,3-benzoxadiazole-4-sulfonamide.
What is the SMILES notation for N-[2-[(3S)-1-ethylpiperidin-3-yl]ethyl]-2,1,3-benzoxadiazole-4-sulfonamide?
The canonical SMILES for N-[2-[(3S)-1-ethylpiperidin-3-yl]ethyl]-2,1,3-benzoxadiazole-4-sulfonamide is CCN1CCC[C@@H](CCNS(=O)(=O)c2cccc3nonc23)C1.
What is the InChIKey of N-[2-[(3S)-1-ethylpiperidin-3-yl]ethyl]-2,1,3-benzoxadiazole-4-sulfonamide?
The InChIKey is MXZHWKQRPLLEFT-LBPRGKRZSA-N. The full InChI is InChI=1S/C15H22N4O3S/c1-2-19-10-4-5-12(11-19)8-9-16-23(20,21)14-7-3-6-13-15(14)18-22-17-13/h3,6-7,12,16H,2,4-5,8-11H2,1H3/t12-/m0/s1.
What are the key properties of N-[2-[(3S)-1-ethylpiperidin-3-yl]ethyl]-2,1,3-benzoxadiazole-4-sulfonamide?
N-[2-[(3S)-1-ethylpiperidin-3-yl]ethyl]-2,1,3-benzoxadiazole-4-sulfonamide has a molecular weight of 338.43 g/mol, XLogP of 1.62, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(3S)-1-ethylpiperidin-3-yl]ethyl]-2,1,3-benzoxadiazole-4-sulfonamide is sourced from PubChem (CID 95229855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).