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

C30H33ClN2O3S — CID 5481713

IUPACN-[(2S)-2-(3-chlorophenyl)-4-(3-oxospiro[2H-indene-1,4'-piperidine]-1'-yl)butyl]-N-methylbenzenesulfonamide
SMILESCN(C[C@@H](CCN1CCC2(CC1)CC(=O)c1ccccc12)c1cccc(Cl)c1)S(=O)(=O)c1ccccc1
InChIInChI=1S/C30H33ClN2O3S/c1-32(37(35,36)26-10-3-2-4-11-26)22-24(23-8-7-9-25(31)20-23)14-17-33-18-15-30(16-19-33)21-29(34)27-12-5-6-13-28(27)30/h2-13,20,24H,14-19,21-22H2,1H3/t24-/m1/s1
InChIKeyMWFPHTFCMXOFGJ-XMMPIXPASA-N
MW537.13 g/mol
LogP5.75
Rot. Bonds8

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

N-[(2S)-2-(3-chlorophenyl)-4-(3-oxospiro[2H-indene-1,4'-piperidine]-1'-yl)butyl]-N-methylbenzenesulfonamide (PubChem CID 5481713) 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[2H-indene-1,4'-piperidine]-1'-yl)butyl]-N-methylbenzenesulfonamide.

Molecular Properties

Compound NameN-[(2S)-2-(3-chlorophenyl)-4-(3-oxospiro[2H-indene-1,4'-piperidine]-1'-yl)butyl]-N-methylbenzenesulfonamide
PubChem CID5481713
Molecular FormulaC30H33ClN2O3S
Molecular Weight537.13 g/mol
Exact Mass536.19
IUPAC NameN-[(2S)-2-(3-chlorophenyl)-4-(3-oxospiro[2H-indene-1,4'-piperidine]-1'-yl)butyl]-N-methylbenzenesulfonamide
SMILESCN(C[C@@H](CCN1CCC2(CC1)CC(=O)c1ccccc12)c1cccc(Cl)c1)S(=O)(=O)c1ccccc1
InChIInChI=1S/C30H33ClN2O3S/c1-32(37(35,36)26-10-3-2-4-11-26)22-24(23-8-7-9-25(31)20-23)14-17-33-18-15-30(16-19-33)21-29(34)27-12-5-6-13-28(27)30/h2-13,20,24H,14-19,21-22H2,1H3/t24-/m1/s1
InChIKeyMWFPHTFCMXOFGJ-XMMPIXPASA-N
XLogP5.75
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 ≤ 55.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[(2S)-2-(3-chlorophenyl)-4-(3-oxospiro[2H-indene-1,4'-piperidine]-1'-yl)butyl]-N-methylbenzenesulfonamide?
The IUPAC name of N-[(2S)-2-(3-chlorophenyl)-4-(3-oxospiro[2H-indene-1,4'-piperidine]-1'-yl)butyl]-N-methylbenzenesulfonamide (CID 5481713) is N-[(2S)-2-(3-chlorophenyl)-4-(3-oxospiro[2H-indene-1,4'-piperidine]-1'-yl)butyl]-N-methylbenzenesulfonamide.
What is the SMILES notation for N-[(2S)-2-(3-chlorophenyl)-4-(3-oxospiro[2H-indene-1,4'-piperidine]-1'-yl)butyl]-N-methylbenzenesulfonamide?
The canonical SMILES for N-[(2S)-2-(3-chlorophenyl)-4-(3-oxospiro[2H-indene-1,4'-piperidine]-1'-yl)butyl]-N-methylbenzenesulfonamide is CN(C[C@@H](CCN1CCC2(CC1)CC(=O)c1ccccc12)c1cccc(Cl)c1)S(=O)(=O)c1ccccc1.
What is the InChIKey of N-[(2S)-2-(3-chlorophenyl)-4-(3-oxospiro[2H-indene-1,4'-piperidine]-1'-yl)butyl]-N-methylbenzenesulfonamide?
The InChIKey is MWFPHTFCMXOFGJ-XMMPIXPASA-N. The full InChI is InChI=1S/C30H33ClN2O3S/c1-32(37(35,36)26-10-3-2-4-11-26)22-24(23-8-7-9-25(31)20-23)14-17-33-18-15-30(16-19-33)21-29(34)27-12-5-6-13-28(27)30/h2-13,20,24H,14-19,21-22H2,1H3/t24-/m1/s1.
What are the key properties of N-[(2S)-2-(3-chlorophenyl)-4-(3-oxospiro[2H-indene-1,4'-piperidine]-1'-yl)butyl]-N-methylbenzenesulfonamide?
N-[(2S)-2-(3-chlorophenyl)-4-(3-oxospiro[2H-indene-1,4'-piperidine]-1'-yl)butyl]-N-methylbenzenesulfonamide has a molecular weight of 537.13 g/mol, XLogP of 5.75, 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[2H-indene-1,4'-piperidine]-1'-yl)butyl]-N-methylbenzenesulfonamide is sourced from PubChem (CID 5481713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).