N-[(2S)-2-(3-chlorophenyl)-4-(3-oxospiro[1H-indene-2,4'-piperidine]-1'-yl)butyl]-N-methylbenzenesulfonamide

C30H33ClN2O3S — CID 5481719

IUPACN-[(2S)-2-(3-chlorophenyl)-4-(3-oxospiro[1H-indene-2,4'-piperidine]-1'-yl)butyl]-N-methylbenzenesulfonamide
SMILESCN(C[C@@H](CCN1CCC2(CC1)Cc1ccccc1C2=O)c1cccc(Cl)c1)S(=O)(=O)c1ccccc1
InChIInChI=1S/C30H33ClN2O3S/c1-32(37(35,36)27-11-3-2-4-12-27)22-25(23-9-7-10-26(31)20-23)14-17-33-18-15-30(16-19-33)21-24-8-5-6-13-28(24)29(30)34/h2-13,20,25H,14-19,21-22H2,1H3/t25-/m1/s1
InChIKeyWFWAJHZPNTUYJG-RUZDIDTESA-N
MW537.13 g/mol
LogP5.66
Rot. Bonds8

About N-[(2S)-2-(3-chlorophenyl)-4-(3-oxospiro[1H-indene-2,4'-piperidine]-1'-yl)butyl]-N-methylbenzenesulfonamide

N-[(2S)-2-(3-chlorophenyl)-4-(3-oxospiro[1H-indene-2,4'-piperidine]-1'-yl)butyl]-N-methylbenzenesulfonamide (PubChem CID 5481719) has the molecular formula C30H33ClN2O3S and a molecular weight of 537.13 g/mol. Its IUPAC name is N-[(2S)-2-(3-chlorophenyl)-4-(3-oxospiro[1H-indene-2,4'-piperidine]-1'-yl)butyl]-N-methylbenzenesulfonamide.

Molecular Properties

Compound NameN-[(2S)-2-(3-chlorophenyl)-4-(3-oxospiro[1H-indene-2,4'-piperidine]-1'-yl)butyl]-N-methylbenzenesulfonamide
PubChem CID5481719
Molecular FormulaC30H33ClN2O3S
Molecular Weight537.13 g/mol
Exact Mass536.19
IUPAC NameN-[(2S)-2-(3-chlorophenyl)-4-(3-oxospiro[1H-indene-2,4'-piperidine]-1'-yl)butyl]-N-methylbenzenesulfonamide
SMILESCN(C[C@@H](CCN1CCC2(CC1)Cc1ccccc1C2=O)c1cccc(Cl)c1)S(=O)(=O)c1ccccc1
InChIInChI=1S/C30H33ClN2O3S/c1-32(37(35,36)27-11-3-2-4-12-27)22-25(23-9-7-10-26(31)20-23)14-17-33-18-15-30(16-19-33)21-24-8-5-6-13-28(24)29(30)34/h2-13,20,25H,14-19,21-22H2,1H3/t25-/m1/s1
InChIKeyWFWAJHZPNTUYJG-RUZDIDTESA-N
XLogP5.66
TPSA57.69 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500537.13
LogP ≤ 55.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

[(2S)-2-(3-Chlorophenyl)-4-spiro[indane-1,4'-piperidine]-10-ylbutyl]methyl(phenylsulfonyl)amine
CID 5481711
10-{(3S)-3-(3-Chlorophenyl)-4-[methyl(phenylsulfonyl)amino]butyl}spiro[indane-3,4'-piperidine]-1-one
CID 5481713
(2'S,4'S)-2'-(3-chlorophenyl)-4'-ethenyl-1'-(4-methylphenyl)sulfonylspiro[indene-2,3'-pyrrolidine]-1,3-dione
CID 155936055
N-[2-(3-chlorophenyl)-4-(3-oxospiro[2H-indene-1,4'-piperidine]-1'-yl)butyl]-N-methylbenzenesulfonamide
CID 19366706
N-[2-(3-chlorophenyl)-4-spiro[1,2-dihydroindene-3,4'-piperidine]-1'-ylbutyl]-N-methylbenzenesulfonamide
CID 19366713
N-[4-(4-acetyl-4-phenylpiperidin-1-yl)-2-(3-chlorophenyl)butyl]-N-methylbenzenesulfonamide;hydrochloride
CID 23285284
N-[4-(4-acetyl-4-phenylpiperidin-1-yl)-2-(3-chlorophenyl)butyl]-N-methylbenzenesulfonamide
CID 23285285
N-[4-(4-benzoylpiperidin-1-yl)-2-(3-chlorophenyl)butyl]-N-methylbenzenesulfonamide;hydrochloride
CID 23285324
N-[4-(4-benzoylpiperidin-1-yl)-2-(3-chlorophenyl)butyl]-N-methylbenzenesulfonamide
CID 23285325
N-[(2S)-4-(4-benzoylpiperidin-1-yl)-2-(3-chlorophenyl)butyl]-N-methylbenzenesulfonamide
CID 53823745
N-[(2S)-4-(4-acetyl-4-phenylpiperidin-1-yl)-2-(3-chlorophenyl)butyl]-N-methylbenzenesulfonamide
CID 53894559
N-[(2S)-4-(4-acetyl-4-phenylpiperidin-1-yl)-2-(3-chlorophenyl)butyl]-N-methylbenzenesulfonamide;hydrochloride
CID 70261966

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-2-(3-chlorophenyl)-4-(3-oxospiro[1H-indene-2,4'-piperidine]-1'-yl)butyl]-N-methylbenzenesulfonamide?
The IUPAC name of N-[(2S)-2-(3-chlorophenyl)-4-(3-oxospiro[1H-indene-2,4'-piperidine]-1'-yl)butyl]-N-methylbenzenesulfonamide (CID 5481719) is N-[(2S)-2-(3-chlorophenyl)-4-(3-oxospiro[1H-indene-2,4'-piperidine]-1'-yl)butyl]-N-methylbenzenesulfonamide.
What is the SMILES notation for N-[(2S)-2-(3-chlorophenyl)-4-(3-oxospiro[1H-indene-2,4'-piperidine]-1'-yl)butyl]-N-methylbenzenesulfonamide?
The canonical SMILES for N-[(2S)-2-(3-chlorophenyl)-4-(3-oxospiro[1H-indene-2,4'-piperidine]-1'-yl)butyl]-N-methylbenzenesulfonamide is CN(C[C@@H](CCN1CCC2(CC1)Cc1ccccc1C2=O)c1cccc(Cl)c1)S(=O)(=O)c1ccccc1.
What is the InChIKey of N-[(2S)-2-(3-chlorophenyl)-4-(3-oxospiro[1H-indene-2,4'-piperidine]-1'-yl)butyl]-N-methylbenzenesulfonamide?
The InChIKey is WFWAJHZPNTUYJG-RUZDIDTESA-N. The full InChI is InChI=1S/C30H33ClN2O3S/c1-32(37(35,36)27-11-3-2-4-12-27)22-25(23-9-7-10-26(31)20-23)14-17-33-18-15-30(16-19-33)21-24-8-5-6-13-28(24)29(30)34/h2-13,20,25H,14-19,21-22H2,1H3/t25-/m1/s1.
What are the key properties of N-[(2S)-2-(3-chlorophenyl)-4-(3-oxospiro[1H-indene-2,4'-piperidine]-1'-yl)butyl]-N-methylbenzenesulfonamide?
N-[(2S)-2-(3-chlorophenyl)-4-(3-oxospiro[1H-indene-2,4'-piperidine]-1'-yl)butyl]-N-methylbenzenesulfonamide has a molecular weight of 537.13 g/mol, XLogP of 5.66, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-2-(3-chlorophenyl)-4-(3-oxospiro[1H-indene-2,4'-piperidine]-1'-yl)butyl]-N-methylbenzenesulfonamide is sourced from PubChem (CID 5481719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).