N-(1,3-benzodioxol-5-ylmethylideneamino)-1-(4-methylphenyl)sulfonylpiperidine-4-carboxamide

C21H23N3O5S — CID 1035452

IUPACN-(1,3-benzodioxol-5-ylmethylideneamino)-1-(4-methylphenyl)sulfonylpiperidine-4-carboxamide
SMILESCc1ccc(S(=O)(=O)N2CCC(C(=O)NN=Cc3ccc4c(c3)OCO4)CC2)cc1
InChIInChI=1S/C21H23N3O5S/c1-15-2-5-18(6-3-15)30(26,27)24-10-8-17(9-11-24)21(25)23-22-13-16-4-7-19-20(12-16)29-14-28-19/h2-7,12-13,17H,8-11,14H2,1H3,(H,23,25)
InChIKeyCDKUPERCEVWHQJ-UHFFFAOYSA-N
MW429.50 g/mol
LogP2.27
Rot. Bonds5

About N-(1,3-benzodioxol-5-ylmethylideneamino)-1-(4-methylphenyl)sulfonylpiperidine-4-carboxamide

N-(1,3-benzodioxol-5-ylmethylideneamino)-1-(4-methylphenyl)sulfonylpiperidine-4-carboxamide (PubChem CID 1035452) has the molecular formula C21H23N3O5S and a molecular weight of 429.50 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-ylmethylideneamino)-1-(4-methylphenyl)sulfonylpiperidine-4-carboxamide.

Molecular Properties

Compound NameN-(1,3-benzodioxol-5-ylmethylideneamino)-1-(4-methylphenyl)sulfonylpiperidine-4-carboxamide
PubChem CID1035452
Molecular FormulaC21H23N3O5S
Molecular Weight429.50 g/mol
Exact Mass429.14
IUPAC NameN-(1,3-benzodioxol-5-ylmethylideneamino)-1-(4-methylphenyl)sulfonylpiperidine-4-carboxamide
SMILESCc1ccc(S(=O)(=O)N2CCC(C(=O)NN=Cc3ccc4c(c3)OCO4)CC2)cc1
InChIInChI=1S/C21H23N3O5S/c1-15-2-5-18(6-3-15)30(26,27)24-10-8-17(9-11-24)21(25)23-22-13-16-4-7-19-20(12-16)29-14-28-19/h2-7,12-13,17H,8-11,14H2,1H3,(H,23,25)
InChIKeyCDKUPERCEVWHQJ-UHFFFAOYSA-N
XLogP2.27
TPSA97.30 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.50
LogP ≤ 52.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-[(Z)-(3-bromophenyl)methylideneamino]-1-(4-methylphenyl)sulfonylpiperidine-4-carboxamide
CID 6283209
N-[(E)-(2,4-dichlorophenyl)methylideneamino]-1-(4-methylphenyl)sulfonylpiperidine-4-carboxamide
CID 46495512
1-(4-methylphenyl)sulfonyl-N-[(Z)-(1-methylpyrrol-2-yl)methylideneamino]piperidine-4-carboxamide
CID 8900427
1-(4-methylphenyl)sulfonyl-N-[(1-methylpyrrol-2-yl)methylideneamino]piperidine-4-carboxamide
CID 53356587
(3S)-N-(1,3-benzodioxol-5-yl)-1-(4-methylphenyl)sulfonylpiperidine-3-carboxamide
CID 1078447
(3S)-N-[(E)-(4-hydroxyphenyl)methylideneamino]-1-(4-methylphenyl)sulfonylpiperidine-3-carboxamide
CID 135852698
N-methyl-1-(4-methylphenyl)sulfonylpiperidine-4-carboxamide
CID 754867
(3R)-N-[(Z)-(4-fluorophenyl)methylideneamino]-1-(4-methylphenyl)sulfonylpiperidine-3-carboxamide
CID 9409027
N-(cinnamylideneamino)-1-(4-methylphenyl)sulfonylpiperidine-4-carboxamide
CID 5216913
1-(1,3-benzodioxol-5-ylsulfonyl)-N-ethylpiperidine-4-carboxamide
CID 110350937
N-[(3,4-dihydroxyphenyl)methylideneamino]-1-(4-ethoxyphenyl)sulfonylpiperidine-4-carboxamide
CID 2355797
N-[(Z)-(2-hydroxynaphthalen-1-yl)methylideneamino]-1-(4-methylphenyl)sulfonylpiperidine-4-carboxamide
CID 136863496

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-ylmethylideneamino)-1-(4-methylphenyl)sulfonylpiperidine-4-carboxamide?
The IUPAC name of N-(1,3-benzodioxol-5-ylmethylideneamino)-1-(4-methylphenyl)sulfonylpiperidine-4-carboxamide (CID 1035452) is N-(1,3-benzodioxol-5-ylmethylideneamino)-1-(4-methylphenyl)sulfonylpiperidine-4-carboxamide.
What is the SMILES notation for N-(1,3-benzodioxol-5-ylmethylideneamino)-1-(4-methylphenyl)sulfonylpiperidine-4-carboxamide?
The canonical SMILES for N-(1,3-benzodioxol-5-ylmethylideneamino)-1-(4-methylphenyl)sulfonylpiperidine-4-carboxamide is Cc1ccc(S(=O)(=O)N2CCC(C(=O)NN=Cc3ccc4c(c3)OCO4)CC2)cc1.
What is the InChIKey of N-(1,3-benzodioxol-5-ylmethylideneamino)-1-(4-methylphenyl)sulfonylpiperidine-4-carboxamide?
The InChIKey is CDKUPERCEVWHQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N3O5S/c1-15-2-5-18(6-3-15)30(26,27)24-10-8-17(9-11-24)21(25)23-22-13-16-4-7-19-20(12-16)29-14-28-19/h2-7,12-13,17H,8-11,14H2,1H3,(H,23,25).
What are the key properties of N-(1,3-benzodioxol-5-ylmethylideneamino)-1-(4-methylphenyl)sulfonylpiperidine-4-carboxamide?
N-(1,3-benzodioxol-5-ylmethylideneamino)-1-(4-methylphenyl)sulfonylpiperidine-4-carboxamide has a molecular weight of 429.50 g/mol, XLogP of 2.27, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzodioxol-5-ylmethylideneamino)-1-(4-methylphenyl)sulfonylpiperidine-4-carboxamide is sourced from PubChem (CID 1035452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).