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

C30H33ClN2O4S — CID 5481718

IUPACN-[(2S)-2-(3-chlorophenyl)-4-(4-oxospiro[3H-chromene-2,4'-piperidine]-1'-yl)butyl]-N-methylbenzenesulfonamide
SMILESCN(C[C@@H](CCN1CCC2(CC1)CC(=O)c1ccccc1O2)c1cccc(Cl)c1)S(=O)(=O)c1ccccc1
InChIInChI=1S/C30H33ClN2O4S/c1-32(38(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)21-28(34)27-12-5-6-13-29(27)37-30/h2-13,20,24H,14-19,21-22H2,1H3/t24-/m1/s1
InChIKeyCDJNZFFKFZBPER-XMMPIXPASA-N
MW553.12 g/mol
LogP5.63
Rot. Bonds8

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

N-[(2S)-2-(3-chlorophenyl)-4-(4-oxospiro[3H-chromene-2,4'-piperidine]-1'-yl)butyl]-N-methylbenzenesulfonamide (PubChem CID 5481718) has the molecular formula C30H33ClN2O4S and a molecular weight of 553.12 g/mol. Its IUPAC name is N-[(2S)-2-(3-chlorophenyl)-4-(4-oxospiro[3H-chromene-2,4'-piperidine]-1'-yl)butyl]-N-methylbenzenesulfonamide.

Molecular Properties

Compound NameN-[(2S)-2-(3-chlorophenyl)-4-(4-oxospiro[3H-chromene-2,4'-piperidine]-1'-yl)butyl]-N-methylbenzenesulfonamide
PubChem CID5481718
Molecular FormulaC30H33ClN2O4S
Molecular Weight553.12 g/mol
Exact Mass552.18
IUPAC NameN-[(2S)-2-(3-chlorophenyl)-4-(4-oxospiro[3H-chromene-2,4'-piperidine]-1'-yl)butyl]-N-methylbenzenesulfonamide
SMILESCN(C[C@@H](CCN1CCC2(CC1)CC(=O)c1ccccc1O2)c1cccc(Cl)c1)S(=O)(=O)c1ccccc1
InChIInChI=1S/C30H33ClN2O4S/c1-32(38(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)21-28(34)27-12-5-6-13-29(27)37-30/h2-13,20,24H,14-19,21-22H2,1H3/t24-/m1/s1
InChIKeyCDJNZFFKFZBPER-XMMPIXPASA-N
XLogP5.63
TPSA66.92 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500553.12
LogP ≤ 55.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[(2S)-2-(3-chlorophenyl)-4-(4-oxospiro[3H-chromene-2,4'-piperidine]-1'-yl)butyl]-N-methylbenzenesulfonamide?
The IUPAC name of N-[(2S)-2-(3-chlorophenyl)-4-(4-oxospiro[3H-chromene-2,4'-piperidine]-1'-yl)butyl]-N-methylbenzenesulfonamide (CID 5481718) is N-[(2S)-2-(3-chlorophenyl)-4-(4-oxospiro[3H-chromene-2,4'-piperidine]-1'-yl)butyl]-N-methylbenzenesulfonamide.
What is the SMILES notation for N-[(2S)-2-(3-chlorophenyl)-4-(4-oxospiro[3H-chromene-2,4'-piperidine]-1'-yl)butyl]-N-methylbenzenesulfonamide?
The canonical SMILES for N-[(2S)-2-(3-chlorophenyl)-4-(4-oxospiro[3H-chromene-2,4'-piperidine]-1'-yl)butyl]-N-methylbenzenesulfonamide is CN(C[C@@H](CCN1CCC2(CC1)CC(=O)c1ccccc1O2)c1cccc(Cl)c1)S(=O)(=O)c1ccccc1.
What is the InChIKey of N-[(2S)-2-(3-chlorophenyl)-4-(4-oxospiro[3H-chromene-2,4'-piperidine]-1'-yl)butyl]-N-methylbenzenesulfonamide?
The InChIKey is CDJNZFFKFZBPER-XMMPIXPASA-N. The full InChI is InChI=1S/C30H33ClN2O4S/c1-32(38(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)21-28(34)27-12-5-6-13-29(27)37-30/h2-13,20,24H,14-19,21-22H2,1H3/t24-/m1/s1.
What are the key properties of N-[(2S)-2-(3-chlorophenyl)-4-(4-oxospiro[3H-chromene-2,4'-piperidine]-1'-yl)butyl]-N-methylbenzenesulfonamide?
N-[(2S)-2-(3-chlorophenyl)-4-(4-oxospiro[3H-chromene-2,4'-piperidine]-1'-yl)butyl]-N-methylbenzenesulfonamide has a molecular weight of 553.12 g/mol, XLogP of 5.63, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-2-(3-chlorophenyl)-4-(4-oxospiro[3H-chromene-2,4'-piperidine]-1'-yl)butyl]-N-methylbenzenesulfonamide is sourced from PubChem (CID 5481718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).