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

C30H34ClN3O3S — CID 57139580

IUPACN-[(2S)-2-(3-chlorophenyl)-4-(2-methyl-1-oxospiro[isoindole-3,4'-piperidine]-4-yl)butyl]-N-methylbenzenesulfonamide
SMILESCN1C(=O)c2cccc(CC[C@H](CN(C)S(=O)(=O)c3ccccc3)c3cccc(Cl)c3)c2C12CCNCC2
InChIInChI=1S/C30H34ClN3O3S/c1-33(38(36,37)26-11-4-3-5-12-26)21-24(23-9-6-10-25(31)20-23)15-14-22-8-7-13-27-28(22)30(34(2)29(27)35)16-18-32-19-17-30/h3-13,20,24,32H,14-19,21H2,1-2H3/t24-/m1/s1
InChIKeyPUCCMTOJRIADOY-XMMPIXPASA-N
MW552.14 g/mol
LogP5.04
Rot. Bonds8

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

N-[(2S)-2-(3-chlorophenyl)-4-(2-methyl-1-oxospiro[isoindole-3,4'-piperidine]-4-yl)butyl]-N-methylbenzenesulfonamide (PubChem CID 57139580) has the molecular formula C30H34ClN3O3S and a molecular weight of 552.14 g/mol. Its IUPAC name is N-[(2S)-2-(3-chlorophenyl)-4-(2-methyl-1-oxospiro[isoindole-3,4'-piperidine]-4-yl)butyl]-N-methylbenzenesulfonamide.

Molecular Properties

Compound NameN-[(2S)-2-(3-chlorophenyl)-4-(2-methyl-1-oxospiro[isoindole-3,4'-piperidine]-4-yl)butyl]-N-methylbenzenesulfonamide
PubChem CID57139580
Molecular FormulaC30H34ClN3O3S
Molecular Weight552.14 g/mol
Exact Mass551.20
IUPAC NameN-[(2S)-2-(3-chlorophenyl)-4-(2-methyl-1-oxospiro[isoindole-3,4'-piperidine]-4-yl)butyl]-N-methylbenzenesulfonamide
SMILESCN1C(=O)c2cccc(CC[C@H](CN(C)S(=O)(=O)c3ccccc3)c3cccc(Cl)c3)c2C12CCNCC2
InChIInChI=1S/C30H34ClN3O3S/c1-33(38(36,37)26-11-4-3-5-12-26)21-24(23-9-6-10-25(31)20-23)15-14-22-8-7-13-27-28(22)30(34(2)29(27)35)16-18-32-19-17-30/h3-13,20,24,32H,14-19,21H2,1-2H3/t24-/m1/s1
InChIKeyPUCCMTOJRIADOY-XMMPIXPASA-N
XLogP5.04
TPSA69.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500552.14
LogP ≤ 55.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[(2S)-2-(3-chlorophenyl)-4-(2-methyl-1-oxospiro[isoindole-3,4'-piperidine]-4-yl)butyl]-N-methylbenzenesulfonamide?
The IUPAC name of N-[(2S)-2-(3-chlorophenyl)-4-(2-methyl-1-oxospiro[isoindole-3,4'-piperidine]-4-yl)butyl]-N-methylbenzenesulfonamide (CID 57139580) is N-[(2S)-2-(3-chlorophenyl)-4-(2-methyl-1-oxospiro[isoindole-3,4'-piperidine]-4-yl)butyl]-N-methylbenzenesulfonamide.
What is the SMILES notation for N-[(2S)-2-(3-chlorophenyl)-4-(2-methyl-1-oxospiro[isoindole-3,4'-piperidine]-4-yl)butyl]-N-methylbenzenesulfonamide?
The canonical SMILES for N-[(2S)-2-(3-chlorophenyl)-4-(2-methyl-1-oxospiro[isoindole-3,4'-piperidine]-4-yl)butyl]-N-methylbenzenesulfonamide is CN1C(=O)c2cccc(CC[C@H](CN(C)S(=O)(=O)c3ccccc3)c3cccc(Cl)c3)c2C12CCNCC2.
What is the InChIKey of N-[(2S)-2-(3-chlorophenyl)-4-(2-methyl-1-oxospiro[isoindole-3,4'-piperidine]-4-yl)butyl]-N-methylbenzenesulfonamide?
The InChIKey is PUCCMTOJRIADOY-XMMPIXPASA-N. The full InChI is InChI=1S/C30H34ClN3O3S/c1-33(38(36,37)26-11-4-3-5-12-26)21-24(23-9-6-10-25(31)20-23)15-14-22-8-7-13-27-28(22)30(34(2)29(27)35)16-18-32-19-17-30/h3-13,20,24,32H,14-19,21H2,1-2H3/t24-/m1/s1.
What are the key properties of N-[(2S)-2-(3-chlorophenyl)-4-(2-methyl-1-oxospiro[isoindole-3,4'-piperidine]-4-yl)butyl]-N-methylbenzenesulfonamide?
N-[(2S)-2-(3-chlorophenyl)-4-(2-methyl-1-oxospiro[isoindole-3,4'-piperidine]-4-yl)butyl]-N-methylbenzenesulfonamide has a molecular weight of 552.14 g/mol, XLogP of 5.04, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-2-(3-chlorophenyl)-4-(2-methyl-1-oxospiro[isoindole-3,4'-piperidine]-4-yl)butyl]-N-methylbenzenesulfonamide is sourced from PubChem (CID 57139580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).