N-[(2S)-2-(3-chlorophenyl)-4-spiro[1,2-dihydroindole-3,4'-piperidine]-1'-ylbutyl]-N-methylbenzenesulfonamide

C29H34ClN3O2S — CID 5481712

IUPACN-[(2S)-2-(3-chlorophenyl)-4-spiro[1,2-dihydroindole-3,4'-piperidine]-1'-ylbutyl]-N-methylbenzenesulfonamide
SMILESCN(C[C@@H](CCN1CCC2(CC1)CNc1ccccc12)c1cccc(Cl)c1)S(=O)(=O)c1ccccc1
InChIInChI=1S/C29H34ClN3O2S/c1-32(36(34,35)26-10-3-2-4-11-26)21-24(23-8-7-9-25(30)20-23)14-17-33-18-15-29(16-19-33)22-31-28-13-6-5-12-27(28)29/h2-13,20,24,31H,14-19,21-22H2,1H3/t24-/m1/s1
InChIKeyLFBWQMUZWRCTEN-XMMPIXPASA-N
MW524.13 g/mol
LogP5.59
Rot. Bonds8

About N-[(2S)-2-(3-chlorophenyl)-4-spiro[1,2-dihydroindole-3,4'-piperidine]-1'-ylbutyl]-N-methylbenzenesulfonamide

N-[(2S)-2-(3-chlorophenyl)-4-spiro[1,2-dihydroindole-3,4'-piperidine]-1'-ylbutyl]-N-methylbenzenesulfonamide (PubChem CID 5481712) has the molecular formula C29H34ClN3O2S and a molecular weight of 524.13 g/mol. Its IUPAC name is N-[(2S)-2-(3-chlorophenyl)-4-spiro[1,2-dihydroindole-3,4'-piperidine]-1'-ylbutyl]-N-methylbenzenesulfonamide.

Molecular Properties

Compound NameN-[(2S)-2-(3-chlorophenyl)-4-spiro[1,2-dihydroindole-3,4'-piperidine]-1'-ylbutyl]-N-methylbenzenesulfonamide
PubChem CID5481712
Molecular FormulaC29H34ClN3O2S
Molecular Weight524.13 g/mol
Exact Mass523.21
IUPAC NameN-[(2S)-2-(3-chlorophenyl)-4-spiro[1,2-dihydroindole-3,4'-piperidine]-1'-ylbutyl]-N-methylbenzenesulfonamide
SMILESCN(C[C@@H](CCN1CCC2(CC1)CNc1ccccc12)c1cccc(Cl)c1)S(=O)(=O)c1ccccc1
InChIInChI=1S/C29H34ClN3O2S/c1-32(36(34,35)26-10-3-2-4-11-26)21-24(23-8-7-9-25(30)20-23)14-17-33-18-15-29(16-19-33)22-31-28-13-6-5-12-27(28)29/h2-13,20,24,31H,14-19,21-22H2,1H3/t24-/m1/s1
InChIKeyLFBWQMUZWRCTEN-XMMPIXPASA-N
XLogP5.59
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500524.13
LogP ≤ 55.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[(S)-2-(3-Chloro-phenyl)-4-(4-phenyl-piperazin-1-yl)-butyl]-N-methyl-benzenesulfonamide
CID 5481727
N-[(2S)-2-(3-chlorophenyl)-4-[4-(o-tolyl)piperazin-1-yl]butyl]-N-methyl-benzenesulfonamide
CID 5482456
2-[1-(3-chlorophenyl)sulfonyl-2,3-dihydroindol-5-yl]-N-(piperidin-4-ylmethyl)cyclopropan-1-amine
CID 132240679
2-[1-(benzenesulfonyl)-2,3-dihydroindol-5-yl]-N-[(1-benzylpiperidin-4-yl)methyl]cyclopropan-1-amine
CID 132240689
(3aR,4S,9bS)-4-(4-chlorophenyl)-N-(2,6-dimethylphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-sulfonamide
CID 15991264
N-[4-[(4aR)-8-fluoro-5-(4-fluorophenyl)-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indol-2-yl]butyl]-4-methylbenzenesulfonamide;hydrochloride
CID 45260628
4-Chloro-N-[2-(2,3-dihydro-1H-indol-1-YL)-2-phenylethyl]benzene-1-sulfonamide
CID 16012698
[(3aR,9aS)-7-chloro-3-ethyl-9-phenyl-1,3,3a,4,9,9a-hexahydropyrrolo[3,4-b]quinolin-2-yl] 4-methylbenzenesulfonate
CID 54581354
[(3aR,9aS)-7-chloro-3-ethyl-9,9-dimethyl-3,3a,4,9a-tetrahydro-1H-pyrrolo[3,4-b]quinolin-2-yl] 4-methylbenzenesulfonate
CID 54583363
1-(Phenylsulfonyl)spiro[indoline-3,4'-piperidine]
CID 17855021
4-chloro-N-[[(2R,4S,5R)-5-(2,3-dihydroindol-1-ylmethyl)-1-azabicyclo[2.2.2]octan-2-yl]methyl]benzenesulfonamide
CID 40779893
4-[[(3R)-3-[1-(4-chloro-2-fluorophenyl)piperidin-4-yl]-3-methyl-2H-indol-1-yl]sulfonyl]-N,N-dimethylbenzenesulfonamide
CID 175666379

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-2-(3-chlorophenyl)-4-spiro[1,2-dihydroindole-3,4'-piperidine]-1'-ylbutyl]-N-methylbenzenesulfonamide?
The IUPAC name of N-[(2S)-2-(3-chlorophenyl)-4-spiro[1,2-dihydroindole-3,4'-piperidine]-1'-ylbutyl]-N-methylbenzenesulfonamide (CID 5481712) is N-[(2S)-2-(3-chlorophenyl)-4-spiro[1,2-dihydroindole-3,4'-piperidine]-1'-ylbutyl]-N-methylbenzenesulfonamide.
What is the SMILES notation for N-[(2S)-2-(3-chlorophenyl)-4-spiro[1,2-dihydroindole-3,4'-piperidine]-1'-ylbutyl]-N-methylbenzenesulfonamide?
The canonical SMILES for N-[(2S)-2-(3-chlorophenyl)-4-spiro[1,2-dihydroindole-3,4'-piperidine]-1'-ylbutyl]-N-methylbenzenesulfonamide is CN(C[C@@H](CCN1CCC2(CC1)CNc1ccccc12)c1cccc(Cl)c1)S(=O)(=O)c1ccccc1.
What is the InChIKey of N-[(2S)-2-(3-chlorophenyl)-4-spiro[1,2-dihydroindole-3,4'-piperidine]-1'-ylbutyl]-N-methylbenzenesulfonamide?
The InChIKey is LFBWQMUZWRCTEN-XMMPIXPASA-N. The full InChI is InChI=1S/C29H34ClN3O2S/c1-32(36(34,35)26-10-3-2-4-11-26)21-24(23-8-7-9-25(30)20-23)14-17-33-18-15-29(16-19-33)22-31-28-13-6-5-12-27(28)29/h2-13,20,24,31H,14-19,21-22H2,1H3/t24-/m1/s1.
What are the key properties of N-[(2S)-2-(3-chlorophenyl)-4-spiro[1,2-dihydroindole-3,4'-piperidine]-1'-ylbutyl]-N-methylbenzenesulfonamide?
N-[(2S)-2-(3-chlorophenyl)-4-spiro[1,2-dihydroindole-3,4'-piperidine]-1'-ylbutyl]-N-methylbenzenesulfonamide has a molecular weight of 524.13 g/mol, XLogP of 5.59, 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-spiro[1,2-dihydroindole-3,4'-piperidine]-1'-ylbutyl]-N-methylbenzenesulfonamide is sourced from PubChem (CID 5481712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).