N-(4-chlorophenyl)-N-[[4-(diethylamino)phenyl]methyl]-4-propan-2-ylbenzenesulfonamide

C26H31ClN2O2S — CID 71584160

IUPACN-(4-chlorophenyl)-N-[[4-(diethylamino)phenyl]methyl]-4-propan-2-ylbenzenesulfonamide
SMILESCCN(CC)c1ccc(CN(c2ccc(Cl)cc2)S(=O)(=O)c2ccc(C(C)C)cc2)cc1
InChIInChI=1S/C26H31ClN2O2S/c1-5-28(6-2)24-13-7-21(8-14-24)19-29(25-15-11-23(27)12-16-25)32(30,31)26-17-9-22(10-18-26)20(3)4/h7-18,20H,5-6,19H2,1-4H3
InChIKeyMUONCBYMTARCNN-UHFFFAOYSA-N
MW471.07 g/mol
LogP6.71
Rot. Bonds9

About N-(4-chlorophenyl)-N-[[4-(diethylamino)phenyl]methyl]-4-propan-2-ylbenzenesulfonamide

N-(4-chlorophenyl)-N-[[4-(diethylamino)phenyl]methyl]-4-propan-2-ylbenzenesulfonamide (PubChem CID 71584160) has the molecular formula C26H31ClN2O2S and a molecular weight of 471.07 g/mol. Its IUPAC name is N-(4-chlorophenyl)-N-[[4-(diethylamino)phenyl]methyl]-4-propan-2-ylbenzenesulfonamide.

Molecular Properties

Compound NameN-(4-chlorophenyl)-N-[[4-(diethylamino)phenyl]methyl]-4-propan-2-ylbenzenesulfonamide
PubChem CID71584160
Molecular FormulaC26H31ClN2O2S
Molecular Weight471.07 g/mol
Exact Mass470.18
IUPAC NameN-(4-chlorophenyl)-N-[[4-(diethylamino)phenyl]methyl]-4-propan-2-ylbenzenesulfonamide
SMILESCCN(CC)c1ccc(CN(c2ccc(Cl)cc2)S(=O)(=O)c2ccc(C(C)C)cc2)cc1
InChIInChI=1S/C26H31ClN2O2S/c1-5-28(6-2)24-13-7-21(8-14-24)19-29(25-15-11-23(27)12-16-25)32(30,31)26-17-9-22(10-18-26)20(3)4/h7-18,20H,5-6,19H2,1-4H3
InChIKeyMUONCBYMTARCNN-UHFFFAOYSA-N
XLogP6.71
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500471.07
LogP ≤ 56.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

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Related Compounds

1-(4-Tert-butylbenzenesulfonyl)-4-(2-chlorophenyl)piperazine
CID 2206056
Arylsulfonylpiperazine, 34
CID 19682724
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
4-[2-[3-Chloro-4-(dimethylamino)phenyl]-4,5-difluorophenyl]benzenesulfonamide
CID 9932045
4-(4-Chloro-phenyl)-N-(3-methyl-2,3,4,5-tetrahydro-1H-3-benzazepin-7-yl)-benzenesulfonamide
CID 10173403
4-(4-chlorophenyl)-3-methyl-N-(3-methyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)benzenesulfonamide
CID 10216820
N-(1-adamantyl)-4-chloro-N-[[4-(diethylamino)phenyl]methyl]benzenesulfonamide
CID 71583610
N-(1-adamantyl)-N-[[4-(diethylamino)phenyl]methyl]-4-propan-2-ylbenzenesulfonamide
CID 71583714
N-(4-chlorophenyl)-N-[[4-(diethylamino)phenyl]methyl]benzenesulfonamide
CID 71584050
N-(4-chlorophenyl)-N-[[4-(diethylamino)phenyl]methyl]-4-fluorobenzenesulfonamide
CID 71584155
4-chloro-N-(4-chlorophenyl)-N-[[4-(diethylamino)phenyl]methyl]benzenesulfonamide
CID 71584156

Frequently Asked Questions

What is the IUPAC name of N-(4-chlorophenyl)-N-[[4-(diethylamino)phenyl]methyl]-4-propan-2-ylbenzenesulfonamide?
The IUPAC name of N-(4-chlorophenyl)-N-[[4-(diethylamino)phenyl]methyl]-4-propan-2-ylbenzenesulfonamide (CID 71584160) is N-(4-chlorophenyl)-N-[[4-(diethylamino)phenyl]methyl]-4-propan-2-ylbenzenesulfonamide.
What is the SMILES notation for N-(4-chlorophenyl)-N-[[4-(diethylamino)phenyl]methyl]-4-propan-2-ylbenzenesulfonamide?
The canonical SMILES for N-(4-chlorophenyl)-N-[[4-(diethylamino)phenyl]methyl]-4-propan-2-ylbenzenesulfonamide is CCN(CC)c1ccc(CN(c2ccc(Cl)cc2)S(=O)(=O)c2ccc(C(C)C)cc2)cc1.
What is the InChIKey of N-(4-chlorophenyl)-N-[[4-(diethylamino)phenyl]methyl]-4-propan-2-ylbenzenesulfonamide?
The InChIKey is MUONCBYMTARCNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31ClN2O2S/c1-5-28(6-2)24-13-7-21(8-14-24)19-29(25-15-11-23(27)12-16-25)32(30,31)26-17-9-22(10-18-26)20(3)4/h7-18,20H,5-6,19H2,1-4H3.
What are the key properties of N-(4-chlorophenyl)-N-[[4-(diethylamino)phenyl]methyl]-4-propan-2-ylbenzenesulfonamide?
N-(4-chlorophenyl)-N-[[4-(diethylamino)phenyl]methyl]-4-propan-2-ylbenzenesulfonamide has a molecular weight of 471.07 g/mol, XLogP of 6.71, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-chlorophenyl)-N-[[4-(diethylamino)phenyl]methyl]-4-propan-2-ylbenzenesulfonamide is sourced from PubChem (CID 71584160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).