N-[4-(5-methoxyspiro[2,4-dihydrochromene-3,2'-piperidine]-1'-yl)butyl]-4-methylbenzenesulfonamide

C25H34N2O4S — CID 10527884

IUPACN-[4-(5-methoxyspiro[2,4-dihydrochromene-3,2'-piperidine]-1'-yl)butyl]-4-methylbenzenesulfonamide
SMILESCOc1cccc2c1CC1(CCCCN1CCCCNS(=O)(=O)c1ccc(C)cc1)CO2
InChIInChI=1S/C25H34N2O4S/c1-20-10-12-21(13-11-20)32(28,29)26-15-4-6-17-27-16-5-3-14-25(27)18-22-23(30-2)8-7-9-24(22)31-19-25/h7-13,26H,3-6,14-19H2,1-2H3
InChIKeyMQARXTPEJIJVAR-UHFFFAOYSA-N
MW458.62 g/mol
LogP3.92
Rot. Bonds8

About N-[4-(5-methoxyspiro[2,4-dihydrochromene-3,2'-piperidine]-1'-yl)butyl]-4-methylbenzenesulfonamide

N-[4-(5-methoxyspiro[2,4-dihydrochromene-3,2'-piperidine]-1'-yl)butyl]-4-methylbenzenesulfonamide (PubChem CID 10527884) has the molecular formula C25H34N2O4S and a molecular weight of 458.62 g/mol. Its IUPAC name is N-[4-(5-methoxyspiro[2,4-dihydrochromene-3,2'-piperidine]-1'-yl)butyl]-4-methylbenzenesulfonamide.

Molecular Properties

Compound NameN-[4-(5-methoxyspiro[2,4-dihydrochromene-3,2'-piperidine]-1'-yl)butyl]-4-methylbenzenesulfonamide
PubChem CID10527884
Molecular FormulaC25H34N2O4S
Molecular Weight458.62 g/mol
Exact Mass458.22
IUPAC NameN-[4-(5-methoxyspiro[2,4-dihydrochromene-3,2'-piperidine]-1'-yl)butyl]-4-methylbenzenesulfonamide
SMILESCOc1cccc2c1CC1(CCCCN1CCCCNS(=O)(=O)c1ccc(C)cc1)CO2
InChIInChI=1S/C25H34N2O4S/c1-20-10-12-21(13-11-20)32(28,29)26-15-4-6-17-27-16-5-3-14-25(27)18-22-23(30-2)8-7-9-24(22)31-19-25/h7-13,26H,3-6,14-19H2,1-2H3
InChIKeyMQARXTPEJIJVAR-UHFFFAOYSA-N
XLogP3.92
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.62
LogP ≤ 53.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[4-(5-methoxyspiro[2,4-dihydrochromene-3,2'-piperidine]-1'-yl)butyl]-4-methylbenzenesulfonamide?
The IUPAC name of N-[4-(5-methoxyspiro[2,4-dihydrochromene-3,2'-piperidine]-1'-yl)butyl]-4-methylbenzenesulfonamide (CID 10527884) is N-[4-(5-methoxyspiro[2,4-dihydrochromene-3,2'-piperidine]-1'-yl)butyl]-4-methylbenzenesulfonamide.
What is the SMILES notation for N-[4-(5-methoxyspiro[2,4-dihydrochromene-3,2'-piperidine]-1'-yl)butyl]-4-methylbenzenesulfonamide?
The canonical SMILES for N-[4-(5-methoxyspiro[2,4-dihydrochromene-3,2'-piperidine]-1'-yl)butyl]-4-methylbenzenesulfonamide is COc1cccc2c1CC1(CCCCN1CCCCNS(=O)(=O)c1ccc(C)cc1)CO2.
What is the InChIKey of N-[4-(5-methoxyspiro[2,4-dihydrochromene-3,2'-piperidine]-1'-yl)butyl]-4-methylbenzenesulfonamide?
The InChIKey is MQARXTPEJIJVAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H34N2O4S/c1-20-10-12-21(13-11-20)32(28,29)26-15-4-6-17-27-16-5-3-14-25(27)18-22-23(30-2)8-7-9-24(22)31-19-25/h7-13,26H,3-6,14-19H2,1-2H3.
What are the key properties of N-[4-(5-methoxyspiro[2,4-dihydrochromene-3,2'-piperidine]-1'-yl)butyl]-4-methylbenzenesulfonamide?
N-[4-(5-methoxyspiro[2,4-dihydrochromene-3,2'-piperidine]-1'-yl)butyl]-4-methylbenzenesulfonamide has a molecular weight of 458.62 g/mol, XLogP of 3.92, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(5-methoxyspiro[2,4-dihydrochromene-3,2'-piperidine]-1'-yl)butyl]-4-methylbenzenesulfonamide is sourced from PubChem (CID 10527884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).