[1-(2,1,3-benzoxadiazol-4-ylsulfonyl)piperidin-4-yl]-[(2R)-2-methyl-2,3-dihydroindol-1-yl]methanone

C21H22N4O4S — CID 92715048

IUPAC[1-(2,1,3-benzoxadiazol-4-ylsulfonyl)piperidin-4-yl]-[(2R)-2-methyl-2,3-dihydroindol-1-yl]methanone
SMILESC[C@@H]1Cc2ccccc2N1C(=O)C1CCN(S(=O)(=O)c2cccc3nonc23)CC1
InChIInChI=1S/C21H22N4O4S/c1-14-13-16-5-2-3-7-18(16)25(14)21(26)15-9-11-24(12-10-15)30(27,28)19-8-4-6-17-20(19)23-29-22-17/h2-8,14-15H,9-13H2,1H3/t14-/m1/s1
InChIKeyVXMZSVQVNIMMMQ-CQSZACIVSA-N
MW426.50 g/mol
LogP2.60
Rot. Bonds3

About [1-(2,1,3-benzoxadiazol-4-ylsulfonyl)piperidin-4-yl]-[(2R)-2-methyl-2,3-dihydroindol-1-yl]methanone

[1-(2,1,3-benzoxadiazol-4-ylsulfonyl)piperidin-4-yl]-[(2R)-2-methyl-2,3-dihydroindol-1-yl]methanone (PubChem CID 92715048) has the molecular formula C21H22N4O4S and a molecular weight of 426.50 g/mol. Its IUPAC name is [1-(2,1,3-benzoxadiazol-4-ylsulfonyl)piperidin-4-yl]-[(2R)-2-methyl-2,3-dihydroindol-1-yl]methanone.

Molecular Properties

Compound Name[1-(2,1,3-benzoxadiazol-4-ylsulfonyl)piperidin-4-yl]-[(2R)-2-methyl-2,3-dihydroindol-1-yl]methanone
PubChem CID92715048
Molecular FormulaC21H22N4O4S
Molecular Weight426.50 g/mol
Exact Mass426.14
IUPAC Name[1-(2,1,3-benzoxadiazol-4-ylsulfonyl)piperidin-4-yl]-[(2R)-2-methyl-2,3-dihydroindol-1-yl]methanone
SMILESC[C@@H]1Cc2ccccc2N1C(=O)C1CCN(S(=O)(=O)c2cccc3nonc23)CC1
InChIInChI=1S/C21H22N4O4S/c1-14-13-16-5-2-3-7-18(16)25(14)21(26)15-9-11-24(12-10-15)30(27,28)19-8-4-6-17-20(19)23-29-22-17/h2-8,14-15H,9-13H2,1H3/t14-/m1/s1
InChIKeyVXMZSVQVNIMMMQ-CQSZACIVSA-N
XLogP2.60
TPSA96.61 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.50
LogP ≤ 52.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

1-(2,1,3-benzoxadiazol-4-ylsulfonyl)-N-propan-2-ylpiperidine-4-carboxamide
CID 22586204
[1-(2-methoxy-5-methylphenyl)sulfonylpiperidin-4-yl]-[(2R)-2-methyl-2,3-dihydroindol-1-yl]methanone
CID 100800165
[1-[(2,6-dichlorophenyl)methylsulfonyl]piperidin-4-yl]-[(2S)-2-methyl-2,3-dihydroindol-1-yl]methanone
CID 30389903
[1-(4-ethoxyphenyl)sulfonylpiperidin-4-yl]-[(2S)-2-methyl-2,3-dihydroindol-1-yl]methanone
CID 31462088
[1-(2,1,3-benzothiadiazol-4-ylsulfonyl)pyrrolidin-2-yl]-(2-methyl-2,3-dihydroindol-1-yl)methanone
CID 6622457
methyl 4-[[1-(2,1,3-benzoxadiazol-4-ylsulfonyl)piperidine-4-carbonyl]amino]benzoate
CID 22429380
[1-(1,3-benzoxazol-2-yl)piperidin-4-yl]-(2-methyl-2,3-dihydroindol-1-yl)methanone
CID 46689019
[(2S)-2-methyl-2,3-dihydroindol-1-yl]-[1-[3-(trifluoromethoxy)phenyl]sulfonylpiperidin-4-yl]methanone
CID 34217452
(2-methyl-2,3-dihydroindol-1-yl)-[1-[[3-methyl-5-[(E)-2-(4-methylphenyl)ethenyl]-1,2-oxazol-4-yl]sulfonyl]piperidin-4-yl]methanone
CID 46351487
1-(2,1,3-benzoxadiazol-4-ylsulfonyl)-N,N-diethylpiperidin-4-amine
CID 75382838
1-(2,1,3-benzoxadiazol-4-ylsulfonyl)-N-(furan-2-ylmethyl)piperidine-4-carboxamide
CID 22429355
1-(2,1,3-benzoxadiazol-4-ylsulfonyl)-N-[(4-methylphenyl)methyl]piperidine-4-carboxamide
CID 15989356

Frequently Asked Questions

What is the IUPAC name of [1-(2,1,3-benzoxadiazol-4-ylsulfonyl)piperidin-4-yl]-[(2R)-2-methyl-2,3-dihydroindol-1-yl]methanone?
The IUPAC name of [1-(2,1,3-benzoxadiazol-4-ylsulfonyl)piperidin-4-yl]-[(2R)-2-methyl-2,3-dihydroindol-1-yl]methanone (CID 92715048) is [1-(2,1,3-benzoxadiazol-4-ylsulfonyl)piperidin-4-yl]-[(2R)-2-methyl-2,3-dihydroindol-1-yl]methanone.
What is the SMILES notation for [1-(2,1,3-benzoxadiazol-4-ylsulfonyl)piperidin-4-yl]-[(2R)-2-methyl-2,3-dihydroindol-1-yl]methanone?
The canonical SMILES for [1-(2,1,3-benzoxadiazol-4-ylsulfonyl)piperidin-4-yl]-[(2R)-2-methyl-2,3-dihydroindol-1-yl]methanone is C[C@@H]1Cc2ccccc2N1C(=O)C1CCN(S(=O)(=O)c2cccc3nonc23)CC1.
What is the InChIKey of [1-(2,1,3-benzoxadiazol-4-ylsulfonyl)piperidin-4-yl]-[(2R)-2-methyl-2,3-dihydroindol-1-yl]methanone?
The InChIKey is VXMZSVQVNIMMMQ-CQSZACIVSA-N. The full InChI is InChI=1S/C21H22N4O4S/c1-14-13-16-5-2-3-7-18(16)25(14)21(26)15-9-11-24(12-10-15)30(27,28)19-8-4-6-17-20(19)23-29-22-17/h2-8,14-15H,9-13H2,1H3/t14-/m1/s1.
What are the key properties of [1-(2,1,3-benzoxadiazol-4-ylsulfonyl)piperidin-4-yl]-[(2R)-2-methyl-2,3-dihydroindol-1-yl]methanone?
[1-(2,1,3-benzoxadiazol-4-ylsulfonyl)piperidin-4-yl]-[(2R)-2-methyl-2,3-dihydroindol-1-yl]methanone has a molecular weight of 426.50 g/mol, XLogP of 2.60, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(2,1,3-benzoxadiazol-4-ylsulfonyl)piperidin-4-yl]-[(2R)-2-methyl-2,3-dihydroindol-1-yl]methanone is sourced from PubChem (CID 92715048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).