4-(2-amino-4-methylsulfonylpiperidin-1-yl)-N-[(4-cyanophenyl)methyl]-2-(3,4-dichlorophenyl)-2-methylbutanamide

C25H30Cl2N4O3S — CID 154434613

IUPAC4-(2-amino-4-methylsulfonylpiperidin-1-yl)-N-[(4-cyanophenyl)methyl]-2-(3,4-dichlorophenyl)-2-methylbutanamide
SMILESCC(CCN1CCC(S(C)(=O)=O)CC1N)(C(=O)NCc1ccc(C#N)cc1)c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C25H30Cl2N4O3S/c1-25(19-7-8-21(26)22(27)13-19,24(32)30-16-18-5-3-17(15-28)4-6-18)10-12-31-11-9-20(14-23(31)29)35(2,33)34/h3-8,13,20,23H,9-12,14,16,29H2,1-2H3,(H,30,32)
InChIKeyANWMPRRJXZQWMF-UHFFFAOYSA-N
MW537.51 g/mol
LogP3.62
Rot. Bonds8

About 4-(2-amino-4-methylsulfonylpiperidin-1-yl)-N-[(4-cyanophenyl)methyl]-2-(3,4-dichlorophenyl)-2-methylbutanamide

4-(2-amino-4-methylsulfonylpiperidin-1-yl)-N-[(4-cyanophenyl)methyl]-2-(3,4-dichlorophenyl)-2-methylbutanamide (PubChem CID 154434613) has the molecular formula C25H30Cl2N4O3S and a molecular weight of 537.51 g/mol. Its IUPAC name is 4-(2-amino-4-methylsulfonylpiperidin-1-yl)-N-[(4-cyanophenyl)methyl]-2-(3,4-dichlorophenyl)-2-methylbutanamide.

Molecular Properties

Compound Name4-(2-amino-4-methylsulfonylpiperidin-1-yl)-N-[(4-cyanophenyl)methyl]-2-(3,4-dichlorophenyl)-2-methylbutanamide
PubChem CID154434613
Molecular FormulaC25H30Cl2N4O3S
Molecular Weight537.51 g/mol
Exact Mass536.14
IUPAC Name4-(2-amino-4-methylsulfonylpiperidin-1-yl)-N-[(4-cyanophenyl)methyl]-2-(3,4-dichlorophenyl)-2-methylbutanamide
SMILESCC(CCN1CCC(S(C)(=O)=O)CC1N)(C(=O)NCc1ccc(C#N)cc1)c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C25H30Cl2N4O3S/c1-25(19-7-8-21(26)22(27)13-19,24(32)30-16-18-5-3-17(15-28)4-6-18)10-12-31-11-9-20(14-23(31)29)35(2,33)34/h3-8,13,20,23H,9-12,14,16,29H2,1-2H3,(H,30,32)
InChIKeyANWMPRRJXZQWMF-UHFFFAOYSA-N
XLogP3.62
TPSA116.29 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500537.51
LogP ≤ 53.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

4-(2-amino-4-methylsulfonylpiperidin-1-yl)-2-(3,4-dichlorophenyl)-2-methyl-N-[[4-(trifluoromethoxy)phenyl]methyl]butanamide
CID 66844425
4-(2-amino-4-methylsulfonylpiperidin-1-yl)-2-(3,4-dichlorophenyl)-2-methyl-N-[[3-(trifluoromethoxy)phenyl]methyl]butanamide
CID 66844165
2-(4-chloro-3-methylphenyl)-N-[(4-cyanophenyl)methyl]-4-[4-(methanesulfonamido)piperidin-1-yl]-2-methylbutanamide
CID 70801981
N-[(4-chlorophenyl)methyl]-2-(3,4-dichlorophenyl)-2-methyl-4-(4-methylsulfonylpiperazin-1-yl)butanamide
CID 25124323
2-(3,4-dichlorophenyl)-2-methyl-4-[4-(methylsulfonylmethylamino)piperidin-1-yl]butanoic acid
CID 66646719
2-(3,4-dichlorophenyl)-N-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]-2-methylpentanamide
CID 143776014
N-[(4-cyanophenyl)methyl]-2-methyl-2-(methylamino)propanamide
CID 62847790
2-(3,4-dichlorophenyl)-N-[1-(4-fluorophenyl)-2-hydroxyethyl]-2-methyl-4-(4-methylsulfonylpiperazin-1-yl)butanamide
CID 76580957
5-chloro-6-[4-[1-[(4-cyanophenyl)methyl]-2-methylpiperidin-4-yl]piperazin-1-yl]-N-[(3,4-dichlorophenyl)methyl]pyridine-3-carboxamide
CID 59427546
2-(4-chlorophenoxy)-N-[(4-cyanophenyl)methyl]-2-methylpropanamide
CID 134035338
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-cyanophenyl)methylcarbamoyl]-2-methylpyrrolidine-3-carboxylic acid
CID 79377623

Frequently Asked Questions

What is the IUPAC name of 4-(2-amino-4-methylsulfonylpiperidin-1-yl)-N-[(4-cyanophenyl)methyl]-2-(3,4-dichlorophenyl)-2-methylbutanamide?
The IUPAC name of 4-(2-amino-4-methylsulfonylpiperidin-1-yl)-N-[(4-cyanophenyl)methyl]-2-(3,4-dichlorophenyl)-2-methylbutanamide (CID 154434613) is 4-(2-amino-4-methylsulfonylpiperidin-1-yl)-N-[(4-cyanophenyl)methyl]-2-(3,4-dichlorophenyl)-2-methylbutanamide.
What is the SMILES notation for 4-(2-amino-4-methylsulfonylpiperidin-1-yl)-N-[(4-cyanophenyl)methyl]-2-(3,4-dichlorophenyl)-2-methylbutanamide?
The canonical SMILES for 4-(2-amino-4-methylsulfonylpiperidin-1-yl)-N-[(4-cyanophenyl)methyl]-2-(3,4-dichlorophenyl)-2-methylbutanamide is CC(CCN1CCC(S(C)(=O)=O)CC1N)(C(=O)NCc1ccc(C#N)cc1)c1ccc(Cl)c(Cl)c1.
What is the InChIKey of 4-(2-amino-4-methylsulfonylpiperidin-1-yl)-N-[(4-cyanophenyl)methyl]-2-(3,4-dichlorophenyl)-2-methylbutanamide?
The InChIKey is ANWMPRRJXZQWMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30Cl2N4O3S/c1-25(19-7-8-21(26)22(27)13-19,24(32)30-16-18-5-3-17(15-28)4-6-18)10-12-31-11-9-20(14-23(31)29)35(2,33)34/h3-8,13,20,23H,9-12,14,16,29H2,1-2H3,(H,30,32).
What are the key properties of 4-(2-amino-4-methylsulfonylpiperidin-1-yl)-N-[(4-cyanophenyl)methyl]-2-(3,4-dichlorophenyl)-2-methylbutanamide?
4-(2-amino-4-methylsulfonylpiperidin-1-yl)-N-[(4-cyanophenyl)methyl]-2-(3,4-dichlorophenyl)-2-methylbutanamide has a molecular weight of 537.51 g/mol, XLogP of 3.62, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-amino-4-methylsulfonylpiperidin-1-yl)-N-[(4-cyanophenyl)methyl]-2-(3,4-dichlorophenyl)-2-methylbutanamide is sourced from PubChem (CID 154434613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).