N-(3,4-dichlorophenyl)-1-methylsulfonyl-N-[3-[4-[(4-pyrrolidin-1-ylsulfonylphenyl)methyl]piperidin-1-yl]propyl]piperidine-4-carboxamide

C32H44Cl2N4O5S2 — CID 18538908

About N-(3,4-dichlorophenyl)-1-methylsulfonyl-N-[3-[4-[(4-pyrrolidin-1-ylsulfonylphenyl)methyl]piperidin-1-yl]propyl]piperidine-4-carboxamide

N-(3,4-dichlorophenyl)-1-methylsulfonyl-N-[3-[4-[(4-pyrrolidin-1-ylsulfonylphenyl)methyl]piperidin-1-yl]propyl]piperidine-4-carboxamide (PubChem CID 18538908) has the molecular formula C32H44Cl2N4O5S2 and a molecular weight of 699.77 g/mol. Its IUPAC name is N-(3,4-dichlorophenyl)-1-methylsulfonyl-N-[3-[4-[(4-pyrrolidin-1-ylsulfonylphenyl)methyl]piperidin-1-yl]propyl]piperidine-4-carboxamide.

Molecular Properties

• Compound Name: N-(3,4-dichlorophenyl)-1-methylsulfonyl-N-[3-[4-[(4-pyrrolidin-1-ylsulfonylphenyl)methyl]piperidin-1-yl]propyl]piperidine-4-carboxamide
• PubChem CID: 18538908
• Molecular Formula: C32H44Cl2N4O5S2
• Molecular Weight: 699.77 g/mol
• Exact Mass: 698.21
• IUPAC Name: N-(3,4-dichlorophenyl)-1-methylsulfonyl-N-[3-[4-[(4-pyrrolidin-1-ylsulfonylphenyl)methyl]piperidin-1-yl]propyl]piperidine-4-carboxamide
• SMILES: CS(=O)(=O)N1CCC(C(=O)N(CCCN2CCC(Cc3ccc(S(=O)(=O)N4CCCC4)cc3)CC2)c2ccc(Cl)c(Cl)c2)CC1
• InChI: InChI=1S/C32H44Cl2N4O5S2/c1-44(40,41)36-21-13-27(14-22-36)32(39)38(28-7-10-30(33)31(34)24-28)18-4-15-35-19-11-26(12-20-35)23-25-5-8-29(9-6-25)45(42,43)37-16-2-3-17-37/h5-10,24,26-27H,2-4,11-23H2,1H3
• InChIKey: CWADLUUPYAMASV-UHFFFAOYSA-N
• XLogP: 5.13
• TPSA: 98.31 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	699.77
LogP ≤ 5	5.13
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-(3,4-dichlorophenyl)-1-methylsulfonyl-N-[3-[4-[(4-pyrrolidin-1-ylsulfonylphenyl)methyl]piperidin-1-yl]propyl]piperidine-4-carboxamide?

The IUPAC name of N-(3,4-dichlorophenyl)-1-methylsulfonyl-N-[3-[4-[(4-pyrrolidin-1-ylsulfonylphenyl)methyl]piperidin-1-yl]propyl]piperidine-4-carboxamide (CID 18538908) is N-(3,4-dichlorophenyl)-1-methylsulfonyl-N-[3-[4-[(4-pyrrolidin-1-ylsulfonylphenyl)methyl]piperidin-1-yl]propyl]piperidine-4-carboxamide.

What is the SMILES notation for N-(3,4-dichlorophenyl)-1-methylsulfonyl-N-[3-[4-[(4-pyrrolidin-1-ylsulfonylphenyl)methyl]piperidin-1-yl]propyl]piperidine-4-carboxamide?

The canonical SMILES for N-(3,4-dichlorophenyl)-1-methylsulfonyl-N-[3-[4-[(4-pyrrolidin-1-ylsulfonylphenyl)methyl]piperidin-1-yl]propyl]piperidine-4-carboxamide is CS(=O)(=O)N1CCC(C(=O)N(CCCN2CCC(Cc3ccc(S(=O)(=O)N4CCCC4)cc3)CC2)c2ccc(Cl)c(Cl)c2)CC1.

What is the InChIKey of N-(3,4-dichlorophenyl)-1-methylsulfonyl-N-[3-[4-[(4-pyrrolidin-1-ylsulfonylphenyl)methyl]piperidin-1-yl]propyl]piperidine-4-carboxamide?

The InChIKey is CWADLUUPYAMASV-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H44Cl2N4O5S2/c1-44(40,41)36-21-13-27(14-22-36)32(39)38(28-7-10-30(33)31(34)24-28)18-4-15-35-19-11-26(12-20-35)23-25-5-8-29(9-6-25)45(42,43)37-16-2-3-17-37/h5-10,24,26-27H,2-4,11-23H2,1H3.

What are the key properties of N-(3,4-dichlorophenyl)-1-methylsulfonyl-N-[3-[4-[(4-pyrrolidin-1-ylsulfonylphenyl)methyl]piperidin-1-yl]propyl]piperidine-4-carboxamide?

N-(3,4-dichlorophenyl)-1-methylsulfonyl-N-[3-[4-[(4-pyrrolidin-1-ylsulfonylphenyl)methyl]piperidin-1-yl]propyl]piperidine-4-carboxamide has a molecular weight of 699.77 g/mol, XLogP of 5.13, 11 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-(3,4-dichlorophenyl)-1-methylsulfonyl-N-[3-[4-[(4-pyrrolidin-1-ylsulfonylphenyl)methyl]piperidin-1-yl]propyl]piperidine-4-carboxamide is sourced from PubChem (CID 18538908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).