N-[3-[4-[[4-(tert-butylcarbamoyl)phenyl]methyl]piperidin-1-yl]propyl]-N-(3,4-dichlorophenyl)-1-methylsulfonylpiperidine-4-carboxamide

C33H46Cl2N4O4S — CID 11527582

About N-[3-[4-[[4-(tert-butylcarbamoyl)phenyl]methyl]piperidin-1-yl]propyl]-N-(3,4-dichlorophenyl)-1-methylsulfonylpiperidine-4-carboxamide

N-[3-[4-[[4-(tert-butylcarbamoyl)phenyl]methyl]piperidin-1-yl]propyl]-N-(3,4-dichlorophenyl)-1-methylsulfonylpiperidine-4-carboxamide (PubChem CID 11527582) has the molecular formula C33H46Cl2N4O4S and a molecular weight of 665.73 g/mol. Its IUPAC name is N-[3-[4-[[4-(tert-butylcarbamoyl)phenyl]methyl]piperidin-1-yl]propyl]-N-(3,4-dichlorophenyl)-1-methylsulfonylpiperidine-4-carboxamide.

Molecular Properties

• Compound Name: N-[3-[4-[[4-(tert-butylcarbamoyl)phenyl]methyl]piperidin-1-yl]propyl]-N-(3,4-dichlorophenyl)-1-methylsulfonylpiperidine-4-carboxamide
• PubChem CID: 11527582
• Molecular Formula: C33H46Cl2N4O4S
• Molecular Weight: 665.73 g/mol
• Exact Mass: 664.26
• IUPAC Name: N-[3-[4-[[4-(tert-butylcarbamoyl)phenyl]methyl]piperidin-1-yl]propyl]-N-(3,4-dichlorophenyl)-1-methylsulfonylpiperidine-4-carboxamide
• SMILES: CC(C)(C)NC(=O)c1ccc(CC2CCN(CCCN(C(=O)C3CCN(S(C)(=O)=O)CC3)c3ccc(Cl)c(Cl)c3)CC2)cc1
• InChI: InChI=1S/C33H46Cl2N4O4S/c1-33(2,3)36-31(40)26-8-6-24(7-9-26)22-25-12-18-37(19-13-25)16-5-17-39(28-10-11-29(34)30(35)23-28)32(41)27-14-20-38(21-15-27)44(4,42)43/h6-11,23,25,27H,5,12-22H2,1-4H3,(H,36,40)
• InChIKey: AFKBGLZHUWDUOY-UHFFFAOYSA-N
• XLogP: 5.87
• TPSA: 90.03 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	665.73
LogP ≤ 5	5.87
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of N-[3-[4-[[4-(tert-butylcarbamoyl)phenyl]methyl]piperidin-1-yl]propyl]-N-(3,4-dichlorophenyl)-1-methylsulfonylpiperidine-4-carboxamide?

The IUPAC name of N-[3-[4-[[4-(tert-butylcarbamoyl)phenyl]methyl]piperidin-1-yl]propyl]-N-(3,4-dichlorophenyl)-1-methylsulfonylpiperidine-4-carboxamide (CID 11527582) is N-[3-[4-[[4-(tert-butylcarbamoyl)phenyl]methyl]piperidin-1-yl]propyl]-N-(3,4-dichlorophenyl)-1-methylsulfonylpiperidine-4-carboxamide.

What is the SMILES notation for N-[3-[4-[[4-(tert-butylcarbamoyl)phenyl]methyl]piperidin-1-yl]propyl]-N-(3,4-dichlorophenyl)-1-methylsulfonylpiperidine-4-carboxamide?

The canonical SMILES for N-[3-[4-[[4-(tert-butylcarbamoyl)phenyl]methyl]piperidin-1-yl]propyl]-N-(3,4-dichlorophenyl)-1-methylsulfonylpiperidine-4-carboxamide is CC(C)(C)NC(=O)c1ccc(CC2CCN(CCCN(C(=O)C3CCN(S(C)(=O)=O)CC3)c3ccc(Cl)c(Cl)c3)CC2)cc1.

What is the InChIKey of N-[3-[4-[[4-(tert-butylcarbamoyl)phenyl]methyl]piperidin-1-yl]propyl]-N-(3,4-dichlorophenyl)-1-methylsulfonylpiperidine-4-carboxamide?

The InChIKey is AFKBGLZHUWDUOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H46Cl2N4O4S/c1-33(2,3)36-31(40)26-8-6-24(7-9-26)22-25-12-18-37(19-13-25)16-5-17-39(28-10-11-29(34)30(35)23-28)32(41)27-14-20-38(21-15-27)44(4,42)43/h6-11,23,25,27H,5,12-22H2,1-4H3,(H,36,40).

What are the key properties of N-[3-[4-[[4-(tert-butylcarbamoyl)phenyl]methyl]piperidin-1-yl]propyl]-N-(3,4-dichlorophenyl)-1-methylsulfonylpiperidine-4-carboxamide?

N-[3-[4-[[4-(tert-butylcarbamoyl)phenyl]methyl]piperidin-1-yl]propyl]-N-(3,4-dichlorophenyl)-1-methylsulfonylpiperidine-4-carboxamide has a molecular weight of 665.73 g/mol, XLogP of 5.87, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[4-[[4-(tert-butylcarbamoyl)phenyl]methyl]piperidin-1-yl]propyl]-N-(3,4-dichlorophenyl)-1-methylsulfonylpiperidine-4-carboxamide is sourced from PubChem (CID 11527582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).