4-chloro-N-[4-(5-fluorospiro[1,2-dihydroindole-3,4'-piperidine]-1'-yl)-2-phenylbutyl]-N-methylbenzenesulfonamide

C29H33ClFN3O2S — CID 143074133

IUPAC4-chloro-N-[4-(5-fluorospiro[1,2-dihydroindole-3,4'-piperidine]-1'-yl)-2-phenylbutyl]-N-methylbenzenesulfonamide
SMILESCN(CC(CCN1CCC2(CC1)CNc1ccc(F)cc12)c1ccccc1)S(=O)(=O)c1ccc(Cl)cc1
InChIInChI=1S/C29H33ClFN3O2S/c1-33(37(35,36)26-10-7-24(30)8-11-26)20-23(22-5-3-2-4-6-22)13-16-34-17-14-29(15-18-34)21-32-28-12-9-25(31)19-27(28)29/h2-12,19,23,32H,13-18,20-21H2,1H3
InChIKeyLONCFHSEHNLZNA-UHFFFAOYSA-N
MW542.12 g/mol
LogP5.73
Rot. Bonds8

About 4-chloro-N-[4-(5-fluorospiro[1,2-dihydroindole-3,4'-piperidine]-1'-yl)-2-phenylbutyl]-N-methylbenzenesulfonamide

4-chloro-N-[4-(5-fluorospiro[1,2-dihydroindole-3,4'-piperidine]-1'-yl)-2-phenylbutyl]-N-methylbenzenesulfonamide (PubChem CID 143074133) has the molecular formula C29H33ClFN3O2S and a molecular weight of 542.12 g/mol. Its IUPAC name is 4-chloro-N-[4-(5-fluorospiro[1,2-dihydroindole-3,4'-piperidine]-1'-yl)-2-phenylbutyl]-N-methylbenzenesulfonamide.

Molecular Properties

Compound Name4-chloro-N-[4-(5-fluorospiro[1,2-dihydroindole-3,4'-piperidine]-1'-yl)-2-phenylbutyl]-N-methylbenzenesulfonamide
PubChem CID143074133
Molecular FormulaC29H33ClFN3O2S
Molecular Weight542.12 g/mol
Exact Mass541.20
IUPAC Name4-chloro-N-[4-(5-fluorospiro[1,2-dihydroindole-3,4'-piperidine]-1'-yl)-2-phenylbutyl]-N-methylbenzenesulfonamide
SMILESCN(CC(CCN1CCC2(CC1)CNc1ccc(F)cc12)c1ccccc1)S(=O)(=O)c1ccc(Cl)cc1
InChIInChI=1S/C29H33ClFN3O2S/c1-33(37(35,36)26-10-7-24(30)8-11-26)20-23(22-5-3-2-4-6-22)13-16-34-17-14-29(15-18-34)21-32-28-12-9-25(31)19-27(28)29/h2-12,19,23,32H,13-18,20-21H2,1H3
InChIKeyLONCFHSEHNLZNA-UHFFFAOYSA-N
XLogP5.73
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500542.12
LogP ≤ 55.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-[4-(5-fluorospiro[1,2-dihydroindole-3,4'-piperidine]-1'-yl)-2-phenylbutyl]-N-methylbenzenesulfonamide?
The IUPAC name of 4-chloro-N-[4-(5-fluorospiro[1,2-dihydroindole-3,4'-piperidine]-1'-yl)-2-phenylbutyl]-N-methylbenzenesulfonamide (CID 143074133) is 4-chloro-N-[4-(5-fluorospiro[1,2-dihydroindole-3,4'-piperidine]-1'-yl)-2-phenylbutyl]-N-methylbenzenesulfonamide.
What is the SMILES notation for 4-chloro-N-[4-(5-fluorospiro[1,2-dihydroindole-3,4'-piperidine]-1'-yl)-2-phenylbutyl]-N-methylbenzenesulfonamide?
The canonical SMILES for 4-chloro-N-[4-(5-fluorospiro[1,2-dihydroindole-3,4'-piperidine]-1'-yl)-2-phenylbutyl]-N-methylbenzenesulfonamide is CN(CC(CCN1CCC2(CC1)CNc1ccc(F)cc12)c1ccccc1)S(=O)(=O)c1ccc(Cl)cc1.
What is the InChIKey of 4-chloro-N-[4-(5-fluorospiro[1,2-dihydroindole-3,4'-piperidine]-1'-yl)-2-phenylbutyl]-N-methylbenzenesulfonamide?
The InChIKey is LONCFHSEHNLZNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H33ClFN3O2S/c1-33(37(35,36)26-10-7-24(30)8-11-26)20-23(22-5-3-2-4-6-22)13-16-34-17-14-29(15-18-34)21-32-28-12-9-25(31)19-27(28)29/h2-12,19,23,32H,13-18,20-21H2,1H3.
What are the key properties of 4-chloro-N-[4-(5-fluorospiro[1,2-dihydroindole-3,4'-piperidine]-1'-yl)-2-phenylbutyl]-N-methylbenzenesulfonamide?
4-chloro-N-[4-(5-fluorospiro[1,2-dihydroindole-3,4'-piperidine]-1'-yl)-2-phenylbutyl]-N-methylbenzenesulfonamide has a molecular weight of 542.12 g/mol, XLogP of 5.73, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-[4-(5-fluorospiro[1,2-dihydroindole-3,4'-piperidine]-1'-yl)-2-phenylbutyl]-N-methylbenzenesulfonamide is sourced from PubChem (CID 143074133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).