5-(1,3-benzodioxol-5-ylmethylideneamino)-N,N-bis(2-methylpropyl)-2-piperidin-1-ylbenzenesulfonamide

C27H37N3O4S — CID 94849754

IUPAC5-(1,3-benzodioxol-5-ylmethylideneamino)-N,N-bis(2-methylpropyl)-2-piperidin-1-ylbenzenesulfonamide
SMILESCC(C)CN(CC(C)C)S(=O)(=O)c1cc(/N=C/c2ccc3c(c2)OCO3)ccc1N1CCCCC1
InChIInChI=1S/C27H37N3O4S/c1-20(2)17-30(18-21(3)4)35(31,32)27-15-23(9-10-24(27)29-12-6-5-7-13-29)28-16-22-8-11-25-26(14-22)34-19-33-25/h8-11,14-16,20-21H,5-7,12-13,17-19H2,1-4H3/b28-16+
InChIKeyHTQNCMZOEXHVIJ-LQKURTRISA-N
MW499.68 g/mol
LogP5.46
Rot. Bonds9

About 5-(1,3-benzodioxol-5-ylmethylideneamino)-N,N-bis(2-methylpropyl)-2-piperidin-1-ylbenzenesulfonamide

5-(1,3-benzodioxol-5-ylmethylideneamino)-N,N-bis(2-methylpropyl)-2-piperidin-1-ylbenzenesulfonamide (PubChem CID 94849754) has the molecular formula C27H37N3O4S and a molecular weight of 499.68 g/mol. Its IUPAC name is 5-(1,3-benzodioxol-5-ylmethylideneamino)-N,N-bis(2-methylpropyl)-2-piperidin-1-ylbenzenesulfonamide.

Molecular Properties

Compound Name5-(1,3-benzodioxol-5-ylmethylideneamino)-N,N-bis(2-methylpropyl)-2-piperidin-1-ylbenzenesulfonamide
PubChem CID94849754
Molecular FormulaC27H37N3O4S
Molecular Weight499.68 g/mol
Exact Mass499.25
IUPAC Name5-(1,3-benzodioxol-5-ylmethylideneamino)-N,N-bis(2-methylpropyl)-2-piperidin-1-ylbenzenesulfonamide
SMILESCC(C)CN(CC(C)C)S(=O)(=O)c1cc(/N=C/c2ccc3c(c2)OCO3)ccc1N1CCCCC1
InChIInChI=1S/C27H37N3O4S/c1-20(2)17-30(18-21(3)4)35(31,32)27-15-23(9-10-24(27)29-12-6-5-7-13-29)28-16-22-8-11-25-26(14-22)34-19-33-25/h8-11,14-16,20-21H,5-7,12-13,17-19H2,1-4H3/b28-16+
InChIKeyHTQNCMZOEXHVIJ-LQKURTRISA-N
XLogP5.46
TPSA71.44 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500499.68
LogP ≤ 55.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze 5-(1,3-benzodioxol-5-ylmethylideneamino)-N,N-bis(2-methylpropyl)-2-piperidin-1-ylbenzenesulfonamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-(1,3-benzodioxol-5-yl)-N-(3-chloro-4-piperidin-1-ylphenyl)methanimine
CID 3562864
5-[[4-[bis(2-methylpropyl)amino]-3-nitrophenyl]methylideneamino]-N,N-dimethyl-2-piperidin-1-ylbenzenesulfonamide
CID 124530190
N,N-dimethyl-2-piperidin-1-yl-5-(thiophen-2-ylmethylideneamino)benzenesulfonamide
CID 94849742
5-[[4-(4-benzylpiperazin-1-yl)-3-nitrophenyl]methylideneamino]-N,N-dimethyl-2-piperidin-1-ylbenzenesulfonamide
CID 124530191
N,N-dimethyl-5-[(5-nitro-2-piperidin-1-ylphenyl)methylideneamino]-2-piperidin-1-ylbenzenesulfonamide
CID 94849818
1-(1,3-benzodioxol-5-yl)-N-piperidin-1-ylmethanimine
CID 714703
5-(1,3-benzodioxol-5-ylmethylideneamino)-N-(3-chlorophenyl)-2-methylbenzenesulfonamide
CID 3604636
N-(4-ethylphenyl)-1-(3-methyl-4-pyrrolidin-1-ylphenyl)methanimine
CID 23934132
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-(4-morpholin-4-ylphenyl)methanimine
CID 1276317
1-(3-methyl-4-pyrrolidin-1-ylphenyl)-N-phenylmethanimine
CID 23766843
5-amino-N,N-diethyl-2-pyrrolidin-1-ylbenzenesulfonamide
CID 28795814
N-(4-fluoro-3-methylphenyl)-1-(3-fluoro-4-pyrrolidin-1-ylphenyl)methanimine
CID 126072704

Frequently Asked Questions

What is the IUPAC name of 5-(1,3-benzodioxol-5-ylmethylideneamino)-N,N-bis(2-methylpropyl)-2-piperidin-1-ylbenzenesulfonamide?
The IUPAC name of 5-(1,3-benzodioxol-5-ylmethylideneamino)-N,N-bis(2-methylpropyl)-2-piperidin-1-ylbenzenesulfonamide (CID 94849754) is 5-(1,3-benzodioxol-5-ylmethylideneamino)-N,N-bis(2-methylpropyl)-2-piperidin-1-ylbenzenesulfonamide.
What is the SMILES notation for 5-(1,3-benzodioxol-5-ylmethylideneamino)-N,N-bis(2-methylpropyl)-2-piperidin-1-ylbenzenesulfonamide?
The canonical SMILES for 5-(1,3-benzodioxol-5-ylmethylideneamino)-N,N-bis(2-methylpropyl)-2-piperidin-1-ylbenzenesulfonamide is CC(C)CN(CC(C)C)S(=O)(=O)c1cc(/N=C/c2ccc3c(c2)OCO3)ccc1N1CCCCC1.
What is the InChIKey of 5-(1,3-benzodioxol-5-ylmethylideneamino)-N,N-bis(2-methylpropyl)-2-piperidin-1-ylbenzenesulfonamide?
The InChIKey is HTQNCMZOEXHVIJ-LQKURTRISA-N. The full InChI is InChI=1S/C27H37N3O4S/c1-20(2)17-30(18-21(3)4)35(31,32)27-15-23(9-10-24(27)29-12-6-5-7-13-29)28-16-22-8-11-25-26(14-22)34-19-33-25/h8-11,14-16,20-21H,5-7,12-13,17-19H2,1-4H3/b28-16+.
What are the key properties of 5-(1,3-benzodioxol-5-ylmethylideneamino)-N,N-bis(2-methylpropyl)-2-piperidin-1-ylbenzenesulfonamide?
5-(1,3-benzodioxol-5-ylmethylideneamino)-N,N-bis(2-methylpropyl)-2-piperidin-1-ylbenzenesulfonamide has a molecular weight of 499.68 g/mol, XLogP of 5.46, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(1,3-benzodioxol-5-ylmethylideneamino)-N,N-bis(2-methylpropyl)-2-piperidin-1-ylbenzenesulfonamide is sourced from PubChem (CID 94849754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).