1-(benzenesulfonyl)-N'-(2,3-dihydro-1,4-benzodioxine-3-carbonyl)piperidine-3-carbohydrazide

C21H23N3O6S — CID 55648305

IUPAC1-(benzenesulfonyl)-N'-(2,3-dihydro-1,4-benzodioxine-3-carbonyl)piperidine-3-carbohydrazide
SMILESO=C(NNC(=O)C1COc2ccccc2O1)C1CCCN(S(=O)(=O)c2ccccc2)C1
InChIInChI=1S/C21H23N3O6S/c25-20(22-23-21(26)19-14-29-17-10-4-5-11-18(17)30-19)15-7-6-12-24(13-15)31(27,28)16-8-2-1-3-9-16/h1-5,8-11,15,19H,6-7,12-14H2,(H,22,25)(H,23,26)
InChIKeyVMSCMHNTPLNYHW-UHFFFAOYSA-N
MW445.50 g/mol
LogP1.07
Rot. Bonds4

About 1-(benzenesulfonyl)-N'-(2,3-dihydro-1,4-benzodioxine-3-carbonyl)piperidine-3-carbohydrazide

1-(benzenesulfonyl)-N'-(2,3-dihydro-1,4-benzodioxine-3-carbonyl)piperidine-3-carbohydrazide (PubChem CID 55648305) has the molecular formula C21H23N3O6S and a molecular weight of 445.50 g/mol. Its IUPAC name is 1-(benzenesulfonyl)-N'-(2,3-dihydro-1,4-benzodioxine-3-carbonyl)piperidine-3-carbohydrazide.

Molecular Properties

Compound Name1-(benzenesulfonyl)-N'-(2,3-dihydro-1,4-benzodioxine-3-carbonyl)piperidine-3-carbohydrazide
PubChem CID55648305
Molecular FormulaC21H23N3O6S
Molecular Weight445.50 g/mol
Exact Mass445.13
IUPAC Name1-(benzenesulfonyl)-N'-(2,3-dihydro-1,4-benzodioxine-3-carbonyl)piperidine-3-carbohydrazide
SMILESO=C(NNC(=O)C1COc2ccccc2O1)C1CCCN(S(=O)(=O)c2ccccc2)C1
InChIInChI=1S/C21H23N3O6S/c25-20(22-23-21(26)19-14-29-17-10-4-5-11-18(17)30-19)15-7-6-12-24(13-15)31(27,28)16-8-2-1-3-9-16/h1-5,8-11,15,19H,6-7,12-14H2,(H,22,25)(H,23,26)
InChIKeyVMSCMHNTPLNYHW-UHFFFAOYSA-N
XLogP1.07
TPSA114.04 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.50
LogP ≤ 51.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(3R)-1-(benzenesulfonyl)-N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]piperidine-3-carboxamide
CID 38835309
(3R)-N-cyclopentyl-3-[[[(3S)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]amino]carbamoyl]piperidine-1-carboxamide
CID 95784756
(3S)-1-(4-chlorophenyl)sulfonyl-N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]piperidine-3-carboxamide
CID 51708846
N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-1-(4-fluorophenyl)sulfonylpiperidine-3-carboxamide
CID 133250892
(3S)-1-(benzenesulfonyl)-N-cycloheptylpiperidine-3-carboxamide
CID 39898448
(2S)-4-[(3S)-1-(benzenesulfonyl)piperidine-3-carbonyl]-N-benzyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 125048255
1-(benzenesulfonyl)-N-propan-2-ylpiperidine-3-carboxamide
CID 51179844
(3S)-N-[4-(azepan-1-ylsulfonyl)phenyl]-1-(benzenesulfonyl)piperidine-3-carboxamide
CID 100659269
1-(benzenesulfonyl)-N-benzhydrylpiperidine-3-carboxamide
CID 46438239
1-(benzenesulfonyl)-N-(2-pyrrolidin-1-ylphenyl)piperidine-3-carboxamide
CID 46430810
(2,3-dihydro-1,4-benzodioxine-3-carbonylamino)urea
CID 60704410
(3S)-N-[4-(4-pyrrolidin-1-ylsulfonylphenyl)-1,3-thiazol-2-yl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 1034143

Frequently Asked Questions

What is the IUPAC name of 1-(benzenesulfonyl)-N'-(2,3-dihydro-1,4-benzodioxine-3-carbonyl)piperidine-3-carbohydrazide?
The IUPAC name of 1-(benzenesulfonyl)-N'-(2,3-dihydro-1,4-benzodioxine-3-carbonyl)piperidine-3-carbohydrazide (CID 55648305) is 1-(benzenesulfonyl)-N'-(2,3-dihydro-1,4-benzodioxine-3-carbonyl)piperidine-3-carbohydrazide.
What is the SMILES notation for 1-(benzenesulfonyl)-N'-(2,3-dihydro-1,4-benzodioxine-3-carbonyl)piperidine-3-carbohydrazide?
The canonical SMILES for 1-(benzenesulfonyl)-N'-(2,3-dihydro-1,4-benzodioxine-3-carbonyl)piperidine-3-carbohydrazide is O=C(NNC(=O)C1COc2ccccc2O1)C1CCCN(S(=O)(=O)c2ccccc2)C1.
What is the InChIKey of 1-(benzenesulfonyl)-N'-(2,3-dihydro-1,4-benzodioxine-3-carbonyl)piperidine-3-carbohydrazide?
The InChIKey is VMSCMHNTPLNYHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N3O6S/c25-20(22-23-21(26)19-14-29-17-10-4-5-11-18(17)30-19)15-7-6-12-24(13-15)31(27,28)16-8-2-1-3-9-16/h1-5,8-11,15,19H,6-7,12-14H2,(H,22,25)(H,23,26).
What are the key properties of 1-(benzenesulfonyl)-N'-(2,3-dihydro-1,4-benzodioxine-3-carbonyl)piperidine-3-carbohydrazide?
1-(benzenesulfonyl)-N'-(2,3-dihydro-1,4-benzodioxine-3-carbonyl)piperidine-3-carbohydrazide has a molecular weight of 445.50 g/mol, XLogP of 1.07, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(benzenesulfonyl)-N'-(2,3-dihydro-1,4-benzodioxine-3-carbonyl)piperidine-3-carbohydrazide is sourced from PubChem (CID 55648305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).