N-[(4-aminophenyl)methyl]-1-[2-(benzylsulfonylamino)-3-(3,4-dichlorophenyl)propanoyl]pyrrolidine-2-carboxamide

C28H30Cl2N4O4S — CID 73347356

IUPACN-[(4-aminophenyl)methyl]-1-[2-(benzylsulfonylamino)-3-(3,4-dichlorophenyl)propanoyl]pyrrolidine-2-carboxamide
SMILESNc1ccc(CNC(=O)C2CCCN2C(=O)C(Cc2ccc(Cl)c(Cl)c2)NS(=O)(=O)Cc2ccccc2)cc1
InChIInChI=1S/C28H30Cl2N4O4S/c29-23-13-10-21(15-24(23)30)16-25(33-39(37,38)18-20-5-2-1-3-6-20)28(36)34-14-4-7-26(34)27(35)32-17-19-8-11-22(31)12-9-19/h1-3,5-6,8-13,15,25-26,33H,4,7,14,16-18,31H2,(H,32,35)
InChIKeyWOQBLVJNTIATHT-UHFFFAOYSA-N
MW589.55 g/mol
LogP3.91
Rot. Bonds10

About N-[(4-aminophenyl)methyl]-1-[2-(benzylsulfonylamino)-3-(3,4-dichlorophenyl)propanoyl]pyrrolidine-2-carboxamide

N-[(4-aminophenyl)methyl]-1-[2-(benzylsulfonylamino)-3-(3,4-dichlorophenyl)propanoyl]pyrrolidine-2-carboxamide (PubChem CID 73347356) has the molecular formula C28H30Cl2N4O4S and a molecular weight of 589.55 g/mol. Its IUPAC name is N-[(4-aminophenyl)methyl]-1-[2-(benzylsulfonylamino)-3-(3,4-dichlorophenyl)propanoyl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound NameN-[(4-aminophenyl)methyl]-1-[2-(benzylsulfonylamino)-3-(3,4-dichlorophenyl)propanoyl]pyrrolidine-2-carboxamide
PubChem CID73347356
Molecular FormulaC28H30Cl2N4O4S
Molecular Weight589.55 g/mol
Exact Mass588.14
IUPAC NameN-[(4-aminophenyl)methyl]-1-[2-(benzylsulfonylamino)-3-(3,4-dichlorophenyl)propanoyl]pyrrolidine-2-carboxamide
SMILESNc1ccc(CNC(=O)C2CCCN2C(=O)C(Cc2ccc(Cl)c(Cl)c2)NS(=O)(=O)Cc2ccccc2)cc1
InChIInChI=1S/C28H30Cl2N4O4S/c29-23-13-10-21(15-24(23)30)16-25(33-39(37,38)18-20-5-2-1-3-6-20)28(36)34-14-4-7-26(34)27(35)32-17-19-8-11-22(31)12-9-19/h1-3,5-6,8-13,15,25-26,33H,4,7,14,16-18,31H2,(H,32,35)
InChIKeyWOQBLVJNTIATHT-UHFFFAOYSA-N
XLogP3.91
TPSA121.60 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500589.55
LogP ≤ 53.91
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[(4-aminophenyl)methyl]-1-[2-(benzylsulfonylamino)-3-(3,4-dichlorophenyl)propanoyl]pyrrolidine-2-carboxamide?
The IUPAC name of N-[(4-aminophenyl)methyl]-1-[2-(benzylsulfonylamino)-3-(3,4-dichlorophenyl)propanoyl]pyrrolidine-2-carboxamide (CID 73347356) is N-[(4-aminophenyl)methyl]-1-[2-(benzylsulfonylamino)-3-(3,4-dichlorophenyl)propanoyl]pyrrolidine-2-carboxamide.
What is the SMILES notation for N-[(4-aminophenyl)methyl]-1-[2-(benzylsulfonylamino)-3-(3,4-dichlorophenyl)propanoyl]pyrrolidine-2-carboxamide?
The canonical SMILES for N-[(4-aminophenyl)methyl]-1-[2-(benzylsulfonylamino)-3-(3,4-dichlorophenyl)propanoyl]pyrrolidine-2-carboxamide is Nc1ccc(CNC(=O)C2CCCN2C(=O)C(Cc2ccc(Cl)c(Cl)c2)NS(=O)(=O)Cc2ccccc2)cc1.
What is the InChIKey of N-[(4-aminophenyl)methyl]-1-[2-(benzylsulfonylamino)-3-(3,4-dichlorophenyl)propanoyl]pyrrolidine-2-carboxamide?
The InChIKey is WOQBLVJNTIATHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30Cl2N4O4S/c29-23-13-10-21(15-24(23)30)16-25(33-39(37,38)18-20-5-2-1-3-6-20)28(36)34-14-4-7-26(34)27(35)32-17-19-8-11-22(31)12-9-19/h1-3,5-6,8-13,15,25-26,33H,4,7,14,16-18,31H2,(H,32,35).
What are the key properties of N-[(4-aminophenyl)methyl]-1-[2-(benzylsulfonylamino)-3-(3,4-dichlorophenyl)propanoyl]pyrrolidine-2-carboxamide?
N-[(4-aminophenyl)methyl]-1-[2-(benzylsulfonylamino)-3-(3,4-dichlorophenyl)propanoyl]pyrrolidine-2-carboxamide has a molecular weight of 589.55 g/mol, XLogP of 3.91, 10 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-aminophenyl)methyl]-1-[2-(benzylsulfonylamino)-3-(3,4-dichlorophenyl)propanoyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 73347356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).