3-(3,5-dimethylpiperidin-1-yl)sulfonyl-4-methoxy-N'-(3-methylbutanoyl)benzohydrazide

C20H31N3O5S — CID 46423752

IUPAC3-(3,5-dimethylpiperidin-1-yl)sulfonyl-4-methoxy-N'-(3-methylbutanoyl)benzohydrazide
SMILESCOc1ccc(C(=O)NNC(=O)CC(C)C)cc1S(=O)(=O)N1CC(C)CC(C)C1
InChIInChI=1S/C20H31N3O5S/c1-13(2)8-19(24)21-22-20(25)16-6-7-17(28-5)18(10-16)29(26,27)23-11-14(3)9-15(4)12-23/h6-7,10,13-15H,8-9,11-12H2,1-5H3,(H,21,24)(H,22,25)
InChIKeyIDQHZFMHNIPHQJ-UHFFFAOYSA-N
MW425.55 g/mol
LogP2.17
Rot. Bonds6

About 3-(3,5-dimethylpiperidin-1-yl)sulfonyl-4-methoxy-N'-(3-methylbutanoyl)benzohydrazide

3-(3,5-dimethylpiperidin-1-yl)sulfonyl-4-methoxy-N'-(3-methylbutanoyl)benzohydrazide (PubChem CID 46423752) has the molecular formula C20H31N3O5S and a molecular weight of 425.55 g/mol. Its IUPAC name is 3-(3,5-dimethylpiperidin-1-yl)sulfonyl-4-methoxy-N'-(3-methylbutanoyl)benzohydrazide.

Molecular Properties

Compound Name3-(3,5-dimethylpiperidin-1-yl)sulfonyl-4-methoxy-N'-(3-methylbutanoyl)benzohydrazide
PubChem CID46423752
Molecular FormulaC20H31N3O5S
Molecular Weight425.55 g/mol
Exact Mass425.20
IUPAC Name3-(3,5-dimethylpiperidin-1-yl)sulfonyl-4-methoxy-N'-(3-methylbutanoyl)benzohydrazide
SMILESCOc1ccc(C(=O)NNC(=O)CC(C)C)cc1S(=O)(=O)N1CC(C)CC(C)C1
InChIInChI=1S/C20H31N3O5S/c1-13(2)8-19(24)21-22-20(25)16-6-7-17(28-5)18(10-16)29(26,27)23-11-14(3)9-15(4)12-23/h6-7,10,13-15H,8-9,11-12H2,1-5H3,(H,21,24)(H,22,25)
InChIKeyIDQHZFMHNIPHQJ-UHFFFAOYSA-N
XLogP2.17
TPSA104.81 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.55
LogP ≤ 52.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-(3,5-dimethylpiperidin-1-yl)sulfonyl-N-ethoxy-4-methoxybenzamide
CID 51279171
3-(3,5-dimethylpiperidin-1-yl)sulfonyl-4-methoxy-N-prop-2-enylbenzamide
CID 51157554
N-[2-(dimethylamino)-2-oxoethyl]-3-(3,5-dimethylpiperidin-1-yl)sulfonyl-4-methoxybenzamide
CID 55408650
3-(3,5-dimethylpiperidin-1-yl)sulfonyl-4-methoxy-N-[[3-(propan-2-yloxymethyl)phenyl]methyl]benzamide
CID 55797464
3-oxobutan-2-yl 3-(3,5-dimethylpiperidin-1-yl)sulfonyl-4-methoxybenzoate
CID 43028418
3-(3,5-dimethylpiperidin-1-yl)sulfonyl-N-[4-(furan-2-yl)butan-2-yl]-4-methoxybenzamide
CID 55363883
N-[(2,4-dimethoxyphenyl)methyl]-3-(3,5-dimethylpiperidin-1-yl)sulfonyl-4-methoxybenzamide
CID 46590391
3-(3,5-dimethylpiperidin-1-yl)sulfonyl-4-methoxy-N-(1-thiophen-2-ylpropyl)benzamide
CID 55908130
N-(2,5-dichlorophenyl)-3-[(3R,5S)-3,5-dimethylpiperidin-1-yl]sulfonyl-4-methoxybenzamide
CID 26086200
N-(4-amino-3,5-dichlorophenyl)-3-(3,5-dimethylpiperidin-1-yl)sulfonyl-4-methoxybenzamide
CID 55450949
3-[(3R,5S)-3,5-dimethylpiperidin-1-yl]sulfonyl-N-(2-ethyl-6-methylphenyl)-4-methoxybenzamide
CID 26086684
3-[(3R,5S)-3,5-dimethylpiperidin-1-yl]sulfonyl-N-[[(1R,3R)-3-hydroxycyclohexyl]methyl]-4-methoxybenzamide
CID 100853032

Frequently Asked Questions

What is the IUPAC name of 3-(3,5-dimethylpiperidin-1-yl)sulfonyl-4-methoxy-N'-(3-methylbutanoyl)benzohydrazide?
The IUPAC name of 3-(3,5-dimethylpiperidin-1-yl)sulfonyl-4-methoxy-N'-(3-methylbutanoyl)benzohydrazide (CID 46423752) is 3-(3,5-dimethylpiperidin-1-yl)sulfonyl-4-methoxy-N'-(3-methylbutanoyl)benzohydrazide.
What is the SMILES notation for 3-(3,5-dimethylpiperidin-1-yl)sulfonyl-4-methoxy-N'-(3-methylbutanoyl)benzohydrazide?
The canonical SMILES for 3-(3,5-dimethylpiperidin-1-yl)sulfonyl-4-methoxy-N'-(3-methylbutanoyl)benzohydrazide is COc1ccc(C(=O)NNC(=O)CC(C)C)cc1S(=O)(=O)N1CC(C)CC(C)C1.
What is the InChIKey of 3-(3,5-dimethylpiperidin-1-yl)sulfonyl-4-methoxy-N'-(3-methylbutanoyl)benzohydrazide?
The InChIKey is IDQHZFMHNIPHQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H31N3O5S/c1-13(2)8-19(24)21-22-20(25)16-6-7-17(28-5)18(10-16)29(26,27)23-11-14(3)9-15(4)12-23/h6-7,10,13-15H,8-9,11-12H2,1-5H3,(H,21,24)(H,22,25).
What are the key properties of 3-(3,5-dimethylpiperidin-1-yl)sulfonyl-4-methoxy-N'-(3-methylbutanoyl)benzohydrazide?
3-(3,5-dimethylpiperidin-1-yl)sulfonyl-4-methoxy-N'-(3-methylbutanoyl)benzohydrazide has a molecular weight of 425.55 g/mol, XLogP of 2.17, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,5-dimethylpiperidin-1-yl)sulfonyl-4-methoxy-N'-(3-methylbutanoyl)benzohydrazide is sourced from PubChem (CID 46423752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).