N-benzyl-N-[[1-[(4-fluorophenyl)methyl]pyrrol-2-yl]methyl]-2-[(4-methylphenyl)sulfonyl-(2-methylpropyl)amino]acetamide

C32H36FN3O3S — CID 3461865

IUPACN-benzyl-N-[[1-[(4-fluorophenyl)methyl]pyrrol-2-yl]methyl]-2-[(4-methylphenyl)sulfonyl-(2-methylpropyl)amino]acetamide
SMILESCc1ccc(S(=O)(=O)N(CC(=O)N(Cc2ccccc2)Cc2cccn2Cc2ccc(F)cc2)CC(C)C)cc1
InChIInChI=1S/C32H36FN3O3S/c1-25(2)20-36(40(38,39)31-17-11-26(3)12-18-31)24-32(37)35(22-27-8-5-4-6-9-27)23-30-10-7-19-34(30)21-28-13-15-29(33)16-14-28/h4-19,25H,20-24H2,1-3H3
InChIKeyRKCJUYXPAXGEDE-UHFFFAOYSA-N
MW561.72 g/mol
LogP5.86
Rot. Bonds12

About N-benzyl-N-[[1-[(4-fluorophenyl)methyl]pyrrol-2-yl]methyl]-2-[(4-methylphenyl)sulfonyl-(2-methylpropyl)amino]acetamide

N-benzyl-N-[[1-[(4-fluorophenyl)methyl]pyrrol-2-yl]methyl]-2-[(4-methylphenyl)sulfonyl-(2-methylpropyl)amino]acetamide (PubChem CID 3461865) has the molecular formula C32H36FN3O3S and a molecular weight of 561.72 g/mol. Its IUPAC name is N-benzyl-N-[[1-[(4-fluorophenyl)methyl]pyrrol-2-yl]methyl]-2-[(4-methylphenyl)sulfonyl-(2-methylpropyl)amino]acetamide.

Molecular Properties

Compound NameN-benzyl-N-[[1-[(4-fluorophenyl)methyl]pyrrol-2-yl]methyl]-2-[(4-methylphenyl)sulfonyl-(2-methylpropyl)amino]acetamide
PubChem CID3461865
Molecular FormulaC32H36FN3O3S
Molecular Weight561.72 g/mol
Exact Mass561.25
IUPAC NameN-benzyl-N-[[1-[(4-fluorophenyl)methyl]pyrrol-2-yl]methyl]-2-[(4-methylphenyl)sulfonyl-(2-methylpropyl)amino]acetamide
SMILESCc1ccc(S(=O)(=O)N(CC(=O)N(Cc2ccccc2)Cc2cccn2Cc2ccc(F)cc2)CC(C)C)cc1
InChIInChI=1S/C32H36FN3O3S/c1-25(2)20-36(40(38,39)31-17-11-26(3)12-18-31)24-32(37)35(22-27-8-5-4-6-9-27)23-30-10-7-19-34(30)21-28-13-15-29(33)16-14-28/h4-19,25H,20-24H2,1-3H3
InChIKeyRKCJUYXPAXGEDE-UHFFFAOYSA-N
XLogP5.86
TPSA62.62 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500561.72
LogP ≤ 55.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-benzyl-N-[[1-[(4-fluorophenyl)methyl]pyrrol-2-yl]methyl]-2-[(4-methylphenyl)sulfonyl-(2-methylpropyl)amino]acetamide?
The IUPAC name of N-benzyl-N-[[1-[(4-fluorophenyl)methyl]pyrrol-2-yl]methyl]-2-[(4-methylphenyl)sulfonyl-(2-methylpropyl)amino]acetamide (CID 3461865) is N-benzyl-N-[[1-[(4-fluorophenyl)methyl]pyrrol-2-yl]methyl]-2-[(4-methylphenyl)sulfonyl-(2-methylpropyl)amino]acetamide.
What is the SMILES notation for N-benzyl-N-[[1-[(4-fluorophenyl)methyl]pyrrol-2-yl]methyl]-2-[(4-methylphenyl)sulfonyl-(2-methylpropyl)amino]acetamide?
The canonical SMILES for N-benzyl-N-[[1-[(4-fluorophenyl)methyl]pyrrol-2-yl]methyl]-2-[(4-methylphenyl)sulfonyl-(2-methylpropyl)amino]acetamide is Cc1ccc(S(=O)(=O)N(CC(=O)N(Cc2ccccc2)Cc2cccn2Cc2ccc(F)cc2)CC(C)C)cc1.
What is the InChIKey of N-benzyl-N-[[1-[(4-fluorophenyl)methyl]pyrrol-2-yl]methyl]-2-[(4-methylphenyl)sulfonyl-(2-methylpropyl)amino]acetamide?
The InChIKey is RKCJUYXPAXGEDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H36FN3O3S/c1-25(2)20-36(40(38,39)31-17-11-26(3)12-18-31)24-32(37)35(22-27-8-5-4-6-9-27)23-30-10-7-19-34(30)21-28-13-15-29(33)16-14-28/h4-19,25H,20-24H2,1-3H3.
What are the key properties of N-benzyl-N-[[1-[(4-fluorophenyl)methyl]pyrrol-2-yl]methyl]-2-[(4-methylphenyl)sulfonyl-(2-methylpropyl)amino]acetamide?
N-benzyl-N-[[1-[(4-fluorophenyl)methyl]pyrrol-2-yl]methyl]-2-[(4-methylphenyl)sulfonyl-(2-methylpropyl)amino]acetamide has a molecular weight of 561.72 g/mol, XLogP of 5.86, 12 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-N-[[1-[(4-fluorophenyl)methyl]pyrrol-2-yl]methyl]-2-[(4-methylphenyl)sulfonyl-(2-methylpropyl)amino]acetamide is sourced from PubChem (CID 3461865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).