N-(2,5-dichlorophenyl)-1-[1-(4-methylphenyl)sulfonylpiperidine-4-carbonyl]pyrrolidine-2-carboxamide

C24H27Cl2N3O4S — CID 3725977

IUPACN-(2,5-dichlorophenyl)-1-[1-(4-methylphenyl)sulfonylpiperidine-4-carbonyl]pyrrolidine-2-carboxamide
SMILESCc1ccc(S(=O)(=O)N2CCC(C(=O)N3CCCC3C(=O)Nc3cc(Cl)ccc3Cl)CC2)cc1
InChIInChI=1S/C24H27Cl2N3O4S/c1-16-4-7-19(8-5-16)34(32,33)28-13-10-17(11-14-28)24(31)29-12-2-3-22(29)23(30)27-21-15-18(25)6-9-20(21)26/h4-9,15,17,22H,2-3,10-14H2,1H3,(H,27,30)
InChIKeyZZZZOVLKPCXRBL-UHFFFAOYSA-N
MW524.47 g/mol
LogP4.33
Rot. Bonds5

About N-(2,5-dichlorophenyl)-1-[1-(4-methylphenyl)sulfonylpiperidine-4-carbonyl]pyrrolidine-2-carboxamide

N-(2,5-dichlorophenyl)-1-[1-(4-methylphenyl)sulfonylpiperidine-4-carbonyl]pyrrolidine-2-carboxamide (PubChem CID 3725977) has the molecular formula C24H27Cl2N3O4S and a molecular weight of 524.47 g/mol. Its IUPAC name is N-(2,5-dichlorophenyl)-1-[1-(4-methylphenyl)sulfonylpiperidine-4-carbonyl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound NameN-(2,5-dichlorophenyl)-1-[1-(4-methylphenyl)sulfonylpiperidine-4-carbonyl]pyrrolidine-2-carboxamide
PubChem CID3725977
Molecular FormulaC24H27Cl2N3O4S
Molecular Weight524.47 g/mol
Exact Mass523.11
IUPAC NameN-(2,5-dichlorophenyl)-1-[1-(4-methylphenyl)sulfonylpiperidine-4-carbonyl]pyrrolidine-2-carboxamide
SMILESCc1ccc(S(=O)(=O)N2CCC(C(=O)N3CCCC3C(=O)Nc3cc(Cl)ccc3Cl)CC2)cc1
InChIInChI=1S/C24H27Cl2N3O4S/c1-16-4-7-19(8-5-16)34(32,33)28-13-10-17(11-14-28)24(31)29-12-2-3-22(29)23(30)27-21-15-18(25)6-9-20(21)26/h4-9,15,17,22H,2-3,10-14H2,1H3,(H,27,30)
InChIKeyZZZZOVLKPCXRBL-UHFFFAOYSA-N
XLogP4.33
TPSA86.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500524.47
LogP ≤ 54.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-(2,5-dichlorophenyl)-1-[1-(4-methylphenyl)sulfonylpiperidine-4-carbonyl]pyrrolidine-2-carboxamide?
The IUPAC name of N-(2,5-dichlorophenyl)-1-[1-(4-methylphenyl)sulfonylpiperidine-4-carbonyl]pyrrolidine-2-carboxamide (CID 3725977) is N-(2,5-dichlorophenyl)-1-[1-(4-methylphenyl)sulfonylpiperidine-4-carbonyl]pyrrolidine-2-carboxamide.
What is the SMILES notation for N-(2,5-dichlorophenyl)-1-[1-(4-methylphenyl)sulfonylpiperidine-4-carbonyl]pyrrolidine-2-carboxamide?
The canonical SMILES for N-(2,5-dichlorophenyl)-1-[1-(4-methylphenyl)sulfonylpiperidine-4-carbonyl]pyrrolidine-2-carboxamide is Cc1ccc(S(=O)(=O)N2CCC(C(=O)N3CCCC3C(=O)Nc3cc(Cl)ccc3Cl)CC2)cc1.
What is the InChIKey of N-(2,5-dichlorophenyl)-1-[1-(4-methylphenyl)sulfonylpiperidine-4-carbonyl]pyrrolidine-2-carboxamide?
The InChIKey is ZZZZOVLKPCXRBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27Cl2N3O4S/c1-16-4-7-19(8-5-16)34(32,33)28-13-10-17(11-14-28)24(31)29-12-2-3-22(29)23(30)27-21-15-18(25)6-9-20(21)26/h4-9,15,17,22H,2-3,10-14H2,1H3,(H,27,30).
What are the key properties of N-(2,5-dichlorophenyl)-1-[1-(4-methylphenyl)sulfonylpiperidine-4-carbonyl]pyrrolidine-2-carboxamide?
N-(2,5-dichlorophenyl)-1-[1-(4-methylphenyl)sulfonylpiperidine-4-carbonyl]pyrrolidine-2-carboxamide has a molecular weight of 524.47 g/mol, XLogP of 4.33, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,5-dichlorophenyl)-1-[1-(4-methylphenyl)sulfonylpiperidine-4-carbonyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 3725977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).