N-[(2S)-2-(3-chlorophenyl)-4-[4-(2-methylphenyl)piperazin-1-yl]butyl]-N-methylbenzenesulfonamide

C28H34ClN3O2S — CID 5482456

IUPACN-[(2S)-2-(3-chlorophenyl)-4-[4-(2-methylphenyl)piperazin-1-yl]butyl]-N-methylbenzenesulfonamide
SMILESCc1ccccc1N1CCN(CC[C@H](CN(C)S(=O)(=O)c2ccccc2)c2cccc(Cl)c2)CC1
InChIInChI=1S/C28H34ClN3O2S/c1-23-9-6-7-14-28(23)32-19-17-31(18-20-32)16-15-25(24-10-8-11-26(29)21-24)22-30(2)35(33,34)27-12-4-3-5-13-27/h3-14,21,25H,15-20,22H2,1-2H3/t25-/m1/s1
InChIKeyASNNTFFABYDNRF-RUZDIDTESA-N
MW512.12 g/mol
LogP5.27
Rot. Bonds9

About N-[(2S)-2-(3-chlorophenyl)-4-[4-(2-methylphenyl)piperazin-1-yl]butyl]-N-methylbenzenesulfonamide

N-[(2S)-2-(3-chlorophenyl)-4-[4-(2-methylphenyl)piperazin-1-yl]butyl]-N-methylbenzenesulfonamide (PubChem CID 5482456) has the molecular formula C28H34ClN3O2S and a molecular weight of 512.12 g/mol. Its IUPAC name is N-[(2S)-2-(3-chlorophenyl)-4-[4-(2-methylphenyl)piperazin-1-yl]butyl]-N-methylbenzenesulfonamide.

Molecular Properties

Compound NameN-[(2S)-2-(3-chlorophenyl)-4-[4-(2-methylphenyl)piperazin-1-yl]butyl]-N-methylbenzenesulfonamide
PubChem CID5482456
Molecular FormulaC28H34ClN3O2S
Molecular Weight512.12 g/mol
Exact Mass511.21
IUPAC NameN-[(2S)-2-(3-chlorophenyl)-4-[4-(2-methylphenyl)piperazin-1-yl]butyl]-N-methylbenzenesulfonamide
SMILESCc1ccccc1N1CCN(CC[C@H](CN(C)S(=O)(=O)c2ccccc2)c2cccc(Cl)c2)CC1
InChIInChI=1S/C28H34ClN3O2S/c1-23-9-6-7-14-28(23)32-19-17-31(18-20-32)16-15-25(24-10-8-11-26(29)21-24)22-30(2)35(33,34)27-12-4-3-5-13-27/h3-14,21,25H,15-20,22H2,1-2H3/t25-/m1/s1
InChIKeyASNNTFFABYDNRF-RUZDIDTESA-N
XLogP5.27
TPSA43.86 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500512.12
LogP ≤ 55.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

[(2S)-2-(3-Chlorophenyl)-4-spiro[indoline-3,4'-piperidine]-10-ylbutyl]methyl(phenylsulfonyl)amine
CID 5481712
N-[(S)-2-(3-Chloro-phenyl)-4-(4-phenyl-piperazin-1-yl)-butyl]-N-methyl-benzenesulfonamide
CID 5481727
1-(4-Tert-butylbenzenesulfonyl)-4-(2-chlorophenyl)piperazine
CID 2206056
Arylsulfonylpiperazine, 34
CID 19682724
Arylsulfonylpiperazine, 29
CID 19684374
1-Benzenesulfonyl-4-o-tolyl-piperazine
CID 740952
N-(1-adamantyl)-4-chloro-N-[[4-(diethylamino)phenyl]methyl]benzenesulfonamide
CID 71583610
N-(4-chlorophenyl)-N-[[4-(diethylamino)phenyl]methyl]benzenesulfonamide
CID 71584050
N-(4-chlorophenyl)-N-[[4-(diethylamino)phenyl]methyl]-4-methylbenzenesulfonamide
CID 71584158
N-(4-chlorophenyl)-N-[[4-(diethylamino)phenyl]methyl]-3-methylbenzenesulfonamide
CID 71584159
N-(4-chlorophenyl)-N-[[4-(diethylamino)phenyl]methyl]-4-propan-2-ylbenzenesulfonamide
CID 71584160
4-chloro-N-[[4-(diethylamino)phenyl]methyl]-N-(4-methylphenyl)benzenesulfonamide
CID 71584279

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-2-(3-chlorophenyl)-4-[4-(2-methylphenyl)piperazin-1-yl]butyl]-N-methylbenzenesulfonamide?
The IUPAC name of N-[(2S)-2-(3-chlorophenyl)-4-[4-(2-methylphenyl)piperazin-1-yl]butyl]-N-methylbenzenesulfonamide (CID 5482456) is N-[(2S)-2-(3-chlorophenyl)-4-[4-(2-methylphenyl)piperazin-1-yl]butyl]-N-methylbenzenesulfonamide.
What is the SMILES notation for N-[(2S)-2-(3-chlorophenyl)-4-[4-(2-methylphenyl)piperazin-1-yl]butyl]-N-methylbenzenesulfonamide?
The canonical SMILES for N-[(2S)-2-(3-chlorophenyl)-4-[4-(2-methylphenyl)piperazin-1-yl]butyl]-N-methylbenzenesulfonamide is Cc1ccccc1N1CCN(CC[C@H](CN(C)S(=O)(=O)c2ccccc2)c2cccc(Cl)c2)CC1.
What is the InChIKey of N-[(2S)-2-(3-chlorophenyl)-4-[4-(2-methylphenyl)piperazin-1-yl]butyl]-N-methylbenzenesulfonamide?
The InChIKey is ASNNTFFABYDNRF-RUZDIDTESA-N. The full InChI is InChI=1S/C28H34ClN3O2S/c1-23-9-6-7-14-28(23)32-19-17-31(18-20-32)16-15-25(24-10-8-11-26(29)21-24)22-30(2)35(33,34)27-12-4-3-5-13-27/h3-14,21,25H,15-20,22H2,1-2H3/t25-/m1/s1.
What are the key properties of N-[(2S)-2-(3-chlorophenyl)-4-[4-(2-methylphenyl)piperazin-1-yl]butyl]-N-methylbenzenesulfonamide?
N-[(2S)-2-(3-chlorophenyl)-4-[4-(2-methylphenyl)piperazin-1-yl]butyl]-N-methylbenzenesulfonamide has a molecular weight of 512.12 g/mol, XLogP of 5.27, 9 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-[4-(2-methylphenyl)piperazin-1-yl]butyl]-N-methylbenzenesulfonamide is sourced from PubChem (CID 5482456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).