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

C28H38Cl2N4O5S2 — CID 3013704

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

N-(3,4-dichlorophenyl)-1-methylsulfonyl-N-[3-[4-[(4-sulfamoylphenyl)methyl]piperidin-1-yl]propyl]piperidine-4-carboxamide (PubChem CID 3013704) has the molecular formula C28H38Cl2N4O5S2 and a molecular weight of 645.68 g/mol. Its IUPAC name is N-(3,4-dichlorophenyl)-1-methylsulfonyl-N-[3-[4-[(4-sulfamoylphenyl)methyl]piperidin-1-yl]propyl]piperidine-4-carboxamide.

Molecular Properties

• Compound Name: N-(3,4-dichlorophenyl)-1-methylsulfonyl-N-[3-[4-[(4-sulfamoylphenyl)methyl]piperidin-1-yl]propyl]piperidine-4-carboxamide
• PubChem CID: 3013704
• Molecular Formula: C28H38Cl2N4O5S2
• Molecular Weight: 645.68 g/mol
• Exact Mass: 644.17
• IUPAC Name: N-(3,4-dichlorophenyl)-1-methylsulfonyl-N-[3-[4-[(4-sulfamoylphenyl)methyl]piperidin-1-yl]propyl]piperidine-4-carboxamide
• SMILES: CS(=O)(=O)N1CCC(C(=O)N(CCCN2CCC(Cc3ccc(S(N)(=O)=O)cc3)CC2)c2ccc(Cl)c(Cl)c2)CC1
• InChI: InChI=1S/C28H38Cl2N4O5S2/c1-40(36,37)33-17-11-23(12-18-33)28(35)34(24-5-8-26(29)27(30)20-24)14-2-13-32-15-9-22(10-16-32)19-21-3-6-25(7-4-21)41(31,38)39/h3-8,20,22-23H,2,9-19H2,1H3,(H2,31,38,39)
• InChIKey: AYHLMSDSWYJBJM-UHFFFAOYSA-N
• XLogP: 3.99
• TPSA: 121.09 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	645.68
LogP ≤ 5	3.99
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of N-(3,4-dichlorophenyl)-1-methylsulfonyl-N-[3-[4-[(4-sulfamoylphenyl)methyl]piperidin-1-yl]propyl]piperidine-4-carboxamide (CID 3013704) is N-(3,4-dichlorophenyl)-1-methylsulfonyl-N-[3-[4-[(4-sulfamoylphenyl)methyl]piperidin-1-yl]propyl]piperidine-4-carboxamide.

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

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

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

The InChIKey is AYHLMSDSWYJBJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H38Cl2N4O5S2/c1-40(36,37)33-17-11-23(12-18-33)28(35)34(24-5-8-26(29)27(30)20-24)14-2-13-32-15-9-22(10-16-32)19-21-3-6-25(7-4-21)41(31,38)39/h3-8,20,22-23H,2,9-19H2,1H3,(H2,31,38,39).

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

N-(3,4-dichlorophenyl)-1-methylsulfonyl-N-[3-[4-[(4-sulfamoylphenyl)methyl]piperidin-1-yl]propyl]piperidine-4-carboxamide has a molecular weight of 645.68 g/mol, XLogP of 3.99, 10 rotatable bonds, 1 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-sulfamoylphenyl)methyl]piperidin-1-yl]propyl]piperidine-4-carboxamide is sourced from PubChem (CID 3013704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).