4-[6-[methyl(prop-2-enyl)amino]hexoxy]-N-phenylpiperidine-1-sulfonamide

C21H35N3O3S — CID 10179715

IUPAC4-[6-[methyl(prop-2-enyl)amino]hexoxy]-N-phenylpiperidine-1-sulfonamide
SMILESC=CCN(C)CCCCCCOC1CCN(S(=O)(=O)Nc2ccccc2)CC1
InChIInChI=1S/C21H35N3O3S/c1-3-15-23(2)16-9-4-5-10-19-27-21-13-17-24(18-14-21)28(25,26)22-20-11-7-6-8-12-20/h3,6-8,11-12,21-22H,1,4-5,9-10,13-19H2,2H3
InChIKeyXTCQCPHVPNCUSL-UHFFFAOYSA-N
MW409.60 g/mol
LogP3.50
Rot. Bonds13

About 4-[6-[methyl(prop-2-enyl)amino]hexoxy]-N-phenylpiperidine-1-sulfonamide

4-[6-[methyl(prop-2-enyl)amino]hexoxy]-N-phenylpiperidine-1-sulfonamide (PubChem CID 10179715) has the molecular formula C21H35N3O3S and a molecular weight of 409.60 g/mol. Its IUPAC name is 4-[6-[methyl(prop-2-enyl)amino]hexoxy]-N-phenylpiperidine-1-sulfonamide.

Molecular Properties

Compound Name4-[6-[methyl(prop-2-enyl)amino]hexoxy]-N-phenylpiperidine-1-sulfonamide
PubChem CID10179715
Molecular FormulaC21H35N3O3S
Molecular Weight409.60 g/mol
Exact Mass409.24
IUPAC Name4-[6-[methyl(prop-2-enyl)amino]hexoxy]-N-phenylpiperidine-1-sulfonamide
SMILESC=CCN(C)CCCCCCOC1CCN(S(=O)(=O)Nc2ccccc2)CC1
InChIInChI=1S/C21H35N3O3S/c1-3-15-23(2)16-9-4-5-10-19-27-21-13-17-24(18-14-21)28(25,26)22-20-11-7-6-8-12-20/h3,6-8,11-12,21-22H,1,4-5,9-10,13-19H2,2H3
InChIKeyXTCQCPHVPNCUSL-UHFFFAOYSA-N
XLogP3.50
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.60
LogP ≤ 53.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[6-[methyl(prop-2-enyl)amino]hexoxy]-N-phenylpiperidine-1-sulfonamide?
The IUPAC name of 4-[6-[methyl(prop-2-enyl)amino]hexoxy]-N-phenylpiperidine-1-sulfonamide (CID 10179715) is 4-[6-[methyl(prop-2-enyl)amino]hexoxy]-N-phenylpiperidine-1-sulfonamide.
What is the SMILES notation for 4-[6-[methyl(prop-2-enyl)amino]hexoxy]-N-phenylpiperidine-1-sulfonamide?
The canonical SMILES for 4-[6-[methyl(prop-2-enyl)amino]hexoxy]-N-phenylpiperidine-1-sulfonamide is C=CCN(C)CCCCCCOC1CCN(S(=O)(=O)Nc2ccccc2)CC1.
What is the InChIKey of 4-[6-[methyl(prop-2-enyl)amino]hexoxy]-N-phenylpiperidine-1-sulfonamide?
The InChIKey is XTCQCPHVPNCUSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H35N3O3S/c1-3-15-23(2)16-9-4-5-10-19-27-21-13-17-24(18-14-21)28(25,26)22-20-11-7-6-8-12-20/h3,6-8,11-12,21-22H,1,4-5,9-10,13-19H2,2H3.
What are the key properties of 4-[6-[methyl(prop-2-enyl)amino]hexoxy]-N-phenylpiperidine-1-sulfonamide?
4-[6-[methyl(prop-2-enyl)amino]hexoxy]-N-phenylpiperidine-1-sulfonamide has a molecular weight of 409.60 g/mol, XLogP of 3.50, 13 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[6-[methyl(prop-2-enyl)amino]hexoxy]-N-phenylpiperidine-1-sulfonamide is sourced from PubChem (CID 10179715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).