N-[(4-chlorophenyl)methyl]-2-(3,4-dichlorophenyl)-2-methyl-4-(4-methylsulfonylpiperazin-1-yl)butanamide

C23H28Cl3N3O3S — CID 25124323

IUPACN-[(4-chlorophenyl)methyl]-2-(3,4-dichlorophenyl)-2-methyl-4-(4-methylsulfonylpiperazin-1-yl)butanamide
SMILESCC(CCN1CCN(S(C)(=O)=O)CC1)(C(=O)NCc1ccc(Cl)cc1)c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C23H28Cl3N3O3S/c1-23(18-5-8-20(25)21(26)15-18,22(30)27-16-17-3-6-19(24)7-4-17)9-10-28-11-13-29(14-12-28)33(2,31)32/h3-8,15H,9-14,16H2,1-2H3,(H,27,30)
InChIKeyTWJNQUCWJYJINK-UHFFFAOYSA-N
MW532.92 g/mol
LogP4.19
Rot. Bonds8

About N-[(4-chlorophenyl)methyl]-2-(3,4-dichlorophenyl)-2-methyl-4-(4-methylsulfonylpiperazin-1-yl)butanamide

N-[(4-chlorophenyl)methyl]-2-(3,4-dichlorophenyl)-2-methyl-4-(4-methylsulfonylpiperazin-1-yl)butanamide (PubChem CID 25124323) has the molecular formula C23H28Cl3N3O3S and a molecular weight of 532.92 g/mol. Its IUPAC name is N-[(4-chlorophenyl)methyl]-2-(3,4-dichlorophenyl)-2-methyl-4-(4-methylsulfonylpiperazin-1-yl)butanamide.

Molecular Properties

Compound NameN-[(4-chlorophenyl)methyl]-2-(3,4-dichlorophenyl)-2-methyl-4-(4-methylsulfonylpiperazin-1-yl)butanamide
PubChem CID25124323
Molecular FormulaC23H28Cl3N3O3S
Molecular Weight532.92 g/mol
Exact Mass531.09
IUPAC NameN-[(4-chlorophenyl)methyl]-2-(3,4-dichlorophenyl)-2-methyl-4-(4-methylsulfonylpiperazin-1-yl)butanamide
SMILESCC(CCN1CCN(S(C)(=O)=O)CC1)(C(=O)NCc1ccc(Cl)cc1)c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C23H28Cl3N3O3S/c1-23(18-5-8-20(25)21(26)15-18,22(30)27-16-17-3-6-19(24)7-4-17)9-10-28-11-13-29(14-12-28)33(2,31)32/h3-8,15H,9-14,16H2,1-2H3,(H,27,30)
InChIKeyTWJNQUCWJYJINK-UHFFFAOYSA-N
XLogP4.19
TPSA69.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500532.92
LogP ≤ 54.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[(4-chlorophenyl)methyl]-2-(3,4-dichlorophenyl)-N,2-dimethyl-4-(4-methylsulfonyl-1,4-diazepan-1-yl)butanamide
CID 25123346
2-(3,4-dichlorophenyl)-N-[1-(4-fluorophenyl)-2-hydroxyethyl]-2-methyl-4-(4-methylsulfonylpiperazin-1-yl)butanamide
CID 76580957
4-(2-amino-4-methylsulfonylpiperidin-1-yl)-N-[(4-cyanophenyl)methyl]-2-(3,4-dichlorophenyl)-2-methylbutanamide
CID 154434613
2-(4-chloro-3-methylphenyl)-N-[(4-cyanophenyl)methyl]-4-[4-(methanesulfonamido)piperidin-1-yl]-2-methylbutanamide
CID 70801981
2-(3,4-dichlorophenyl)-N-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]-2-methylpentanamide
CID 143776014
2-(3,4-dichlorophenyl)-2-methyl-4-[4-(methylsulfonylmethylamino)piperidin-1-yl]butanoic acid
CID 66646719
1-[(3,4-dichlorophenyl)methyl]-4-methylsulfonylpiperazine
CID 4767728
4-(2-amino-4-methylsulfonylpiperidin-1-yl)-2-(3,4-dichlorophenyl)-2-methyl-N-[[3-(trifluoromethoxy)phenyl]methyl]butanamide
CID 66844165
2-(3,4-dichlorophenyl)-N-[[3-fluoro-4-(trifluoromethyl)phenyl]methyl]-N,2-dimethyl-4-[4-(methylsulfonylmethylamino)piperidin-1-yl]butanamide
CID 87088792
1-(4-chlorophenyl)-3-(4-methylsulfonylpiperazin-1-yl)propan-1-one
CID 63002754
N-(4-chlorophenyl)-4-[(4-methylsulfonylpiperazin-1-yl)methyl]benzamide
CID 43919467
4-[4-[acetyl(2-methoxyethyl)amino]piperidin-1-yl]-N-[1-(4-chlorophenyl)-2-hydroxyethyl]-2-(3,4-dichlorophenyl)-2-methylbutanamide
CID 66646116

Frequently Asked Questions

What is the IUPAC name of N-[(4-chlorophenyl)methyl]-2-(3,4-dichlorophenyl)-2-methyl-4-(4-methylsulfonylpiperazin-1-yl)butanamide?
The IUPAC name of N-[(4-chlorophenyl)methyl]-2-(3,4-dichlorophenyl)-2-methyl-4-(4-methylsulfonylpiperazin-1-yl)butanamide (CID 25124323) is N-[(4-chlorophenyl)methyl]-2-(3,4-dichlorophenyl)-2-methyl-4-(4-methylsulfonylpiperazin-1-yl)butanamide.
What is the SMILES notation for N-[(4-chlorophenyl)methyl]-2-(3,4-dichlorophenyl)-2-methyl-4-(4-methylsulfonylpiperazin-1-yl)butanamide?
The canonical SMILES for N-[(4-chlorophenyl)methyl]-2-(3,4-dichlorophenyl)-2-methyl-4-(4-methylsulfonylpiperazin-1-yl)butanamide is CC(CCN1CCN(S(C)(=O)=O)CC1)(C(=O)NCc1ccc(Cl)cc1)c1ccc(Cl)c(Cl)c1.
What is the InChIKey of N-[(4-chlorophenyl)methyl]-2-(3,4-dichlorophenyl)-2-methyl-4-(4-methylsulfonylpiperazin-1-yl)butanamide?
The InChIKey is TWJNQUCWJYJINK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28Cl3N3O3S/c1-23(18-5-8-20(25)21(26)15-18,22(30)27-16-17-3-6-19(24)7-4-17)9-10-28-11-13-29(14-12-28)33(2,31)32/h3-8,15H,9-14,16H2,1-2H3,(H,27,30).
What are the key properties of N-[(4-chlorophenyl)methyl]-2-(3,4-dichlorophenyl)-2-methyl-4-(4-methylsulfonylpiperazin-1-yl)butanamide?
N-[(4-chlorophenyl)methyl]-2-(3,4-dichlorophenyl)-2-methyl-4-(4-methylsulfonylpiperazin-1-yl)butanamide has a molecular weight of 532.92 g/mol, XLogP of 4.19, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-chlorophenyl)methyl]-2-(3,4-dichlorophenyl)-2-methyl-4-(4-methylsulfonylpiperazin-1-yl)butanamide is sourced from PubChem (CID 25124323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).