N'-[3-(1,3-benzodioxol-5-yl)propanoyl]-1-(4-methylphenyl)sulfonylpiperidine-3-carbohydrazide

C23H27N3O6S — CID 42884742

IUPACN'-[3-(1,3-benzodioxol-5-yl)propanoyl]-1-(4-methylphenyl)sulfonylpiperidine-3-carbohydrazide
SMILESCc1ccc(S(=O)(=O)N2CCCC(C(=O)NNC(=O)CCc3ccc4c(c3)OCO4)C2)cc1
InChIInChI=1S/C23H27N3O6S/c1-16-4-8-19(9-5-16)33(29,30)26-12-2-3-18(14-26)23(28)25-24-22(27)11-7-17-6-10-20-21(13-17)32-15-31-20/h4-6,8-10,13,18H,2-3,7,11-12,14-15H2,1H3,(H,24,27)(H,25,28)
InChIKeyLDKVEJKPDDFDSM-UHFFFAOYSA-N
MW473.55 g/mol
LogP1.90
Rot. Bonds6

About N'-[3-(1,3-benzodioxol-5-yl)propanoyl]-1-(4-methylphenyl)sulfonylpiperidine-3-carbohydrazide

N'-[3-(1,3-benzodioxol-5-yl)propanoyl]-1-(4-methylphenyl)sulfonylpiperidine-3-carbohydrazide (PubChem CID 42884742) has the molecular formula C23H27N3O6S and a molecular weight of 473.55 g/mol. Its IUPAC name is N'-[3-(1,3-benzodioxol-5-yl)propanoyl]-1-(4-methylphenyl)sulfonylpiperidine-3-carbohydrazide.

Molecular Properties

Compound NameN'-[3-(1,3-benzodioxol-5-yl)propanoyl]-1-(4-methylphenyl)sulfonylpiperidine-3-carbohydrazide
PubChem CID42884742
Molecular FormulaC23H27N3O6S
Molecular Weight473.55 g/mol
Exact Mass473.16
IUPAC NameN'-[3-(1,3-benzodioxol-5-yl)propanoyl]-1-(4-methylphenyl)sulfonylpiperidine-3-carbohydrazide
SMILESCc1ccc(S(=O)(=O)N2CCCC(C(=O)NNC(=O)CCc3ccc4c(c3)OCO4)C2)cc1
InChIInChI=1S/C23H27N3O6S/c1-16-4-8-19(9-5-16)33(29,30)26-12-2-3-18(14-26)23(28)25-24-22(27)11-7-17-6-10-20-21(13-17)32-15-31-20/h4-6,8-10,13,18H,2-3,7,11-12,14-15H2,1H3,(H,24,27)(H,25,28)
InChIKeyLDKVEJKPDDFDSM-UHFFFAOYSA-N
XLogP1.90
TPSA114.04 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.55
LogP ≤ 51.90
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

3-(1,3-benzodioxol-5-yl)-N-[1-(4-methylphenyl)sulfonylpiperidin-4-yl]propanamide
CID 42030306
(3S)-N-(1,3-benzodioxol-5-yl)-1-(4-methylphenyl)sulfonylpiperidine-3-carboxamide
CID 1078447
(3R)-N'-(cyclopentanecarbonyl)-1-(4-methylphenyl)sulfonylpiperidine-3-carbohydrazide
CID 9473935
ethyl 4-[2-[(3R)-1-(4-methylphenyl)sulfonylpiperidine-3-carbonyl]hydrazinyl]-4-oxobutanoate
CID 9087133
ethyl (3S)-1-[4-(1,3-benzodioxol-5-ylmethylsulfamoyl)phenyl]sulfonylpiperidine-3-carboxylate
CID 25314851
N-(1,3-benzodioxol-5-ylmethyl)-3-(4-piperidin-1-ylsulfonylphenyl)propanamide
CID 26911264
4-[2-(1,3-benzodioxol-5-yl)ethyl]-1-(4-methylphenyl)sulfonylpiperidine
CID 46086767
1-(4-methylphenyl)sulfonyl-N-[2-(4-pyrrolidin-1-ylsulfonylphenyl)ethyl]piperidine-3-carboxamide
CID 133197596
3-[4-(azepan-1-ylsulfonyl)phenyl]-N-(1,3-benzodioxol-5-yl)propanamide
CID 17473344
(3S)-N'-(4-methylbenzoyl)-1-(4-methylphenyl)sulfonylpiperidine-3-carbohydrazide
CID 9473922
3-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-(4-pyrrolidin-1-ylsulfonylphenyl)propanamide
CID 24554821
N-[3-(4-hydroxyphenyl)propyl]-1-(4-methylphenyl)sulfonylpiperidine-3-carboxamide
CID 86973039

Frequently Asked Questions

What is the IUPAC name of N'-[3-(1,3-benzodioxol-5-yl)propanoyl]-1-(4-methylphenyl)sulfonylpiperidine-3-carbohydrazide?
The IUPAC name of N'-[3-(1,3-benzodioxol-5-yl)propanoyl]-1-(4-methylphenyl)sulfonylpiperidine-3-carbohydrazide (CID 42884742) is N'-[3-(1,3-benzodioxol-5-yl)propanoyl]-1-(4-methylphenyl)sulfonylpiperidine-3-carbohydrazide.
What is the SMILES notation for N'-[3-(1,3-benzodioxol-5-yl)propanoyl]-1-(4-methylphenyl)sulfonylpiperidine-3-carbohydrazide?
The canonical SMILES for N'-[3-(1,3-benzodioxol-5-yl)propanoyl]-1-(4-methylphenyl)sulfonylpiperidine-3-carbohydrazide is Cc1ccc(S(=O)(=O)N2CCCC(C(=O)NNC(=O)CCc3ccc4c(c3)OCO4)C2)cc1.
What is the InChIKey of N'-[3-(1,3-benzodioxol-5-yl)propanoyl]-1-(4-methylphenyl)sulfonylpiperidine-3-carbohydrazide?
The InChIKey is LDKVEJKPDDFDSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27N3O6S/c1-16-4-8-19(9-5-16)33(29,30)26-12-2-3-18(14-26)23(28)25-24-22(27)11-7-17-6-10-20-21(13-17)32-15-31-20/h4-6,8-10,13,18H,2-3,7,11-12,14-15H2,1H3,(H,24,27)(H,25,28).
What are the key properties of N'-[3-(1,3-benzodioxol-5-yl)propanoyl]-1-(4-methylphenyl)sulfonylpiperidine-3-carbohydrazide?
N'-[3-(1,3-benzodioxol-5-yl)propanoyl]-1-(4-methylphenyl)sulfonylpiperidine-3-carbohydrazide has a molecular weight of 473.55 g/mol, XLogP of 1.90, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[3-(1,3-benzodioxol-5-yl)propanoyl]-1-(4-methylphenyl)sulfonylpiperidine-3-carbohydrazide is sourced from PubChem (CID 42884742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).