N,N'-dibenzyl-2-[(4-bromophenyl)sulfonylamino]pentanediamide

C25H26BrN3O4S — CID 44565400

IUPACN,N'-dibenzyl-2-[(4-bromophenyl)sulfonylamino]pentanediamide
SMILESO=C(CCC(NS(=O)(=O)c1ccc(Br)cc1)C(=O)NCc1ccccc1)NCc1ccccc1
InChIInChI=1S/C25H26BrN3O4S/c26-21-11-13-22(14-12-21)34(32,33)29-23(25(31)28-18-20-9-5-2-6-10-20)15-16-24(30)27-17-19-7-3-1-4-8-19/h1-14,23,29H,15-18H2,(H,27,30)(H,28,31)
InChIKeyQTUPKLKDHZGWKY-UHFFFAOYSA-N
MW544.47 g/mol
LogP3.51
Rot. Bonds11

About N,N'-dibenzyl-2-[(4-bromophenyl)sulfonylamino]pentanediamide

N,N'-dibenzyl-2-[(4-bromophenyl)sulfonylamino]pentanediamide (PubChem CID 44565400) has the molecular formula C25H26BrN3O4S and a molecular weight of 544.47 g/mol. Its IUPAC name is N,N'-dibenzyl-2-[(4-bromophenyl)sulfonylamino]pentanediamide.

Molecular Properties

Compound NameN,N'-dibenzyl-2-[(4-bromophenyl)sulfonylamino]pentanediamide
PubChem CID44565400
Molecular FormulaC25H26BrN3O4S
Molecular Weight544.47 g/mol
Exact Mass543.08
IUPAC NameN,N'-dibenzyl-2-[(4-bromophenyl)sulfonylamino]pentanediamide
SMILESO=C(CCC(NS(=O)(=O)c1ccc(Br)cc1)C(=O)NCc1ccccc1)NCc1ccccc1
InChIInChI=1S/C25H26BrN3O4S/c26-21-11-13-22(14-12-21)34(32,33)29-23(25(31)28-18-20-9-5-2-6-10-20)15-16-24(30)27-17-19-7-3-1-4-8-19/h1-14,23,29H,15-18H2,(H,27,30)(H,28,31)
InChIKeyQTUPKLKDHZGWKY-UHFFFAOYSA-N
XLogP3.51
TPSA104.37 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500544.47
LogP ≤ 53.51
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N,N'-dibenzyl-2-[(4-bromophenyl)sulfonylamino]pentanediamide?
The IUPAC name of N,N'-dibenzyl-2-[(4-bromophenyl)sulfonylamino]pentanediamide (CID 44565400) is N,N'-dibenzyl-2-[(4-bromophenyl)sulfonylamino]pentanediamide.
What is the SMILES notation for N,N'-dibenzyl-2-[(4-bromophenyl)sulfonylamino]pentanediamide?
The canonical SMILES for N,N'-dibenzyl-2-[(4-bromophenyl)sulfonylamino]pentanediamide is O=C(CCC(NS(=O)(=O)c1ccc(Br)cc1)C(=O)NCc1ccccc1)NCc1ccccc1.
What is the InChIKey of N,N'-dibenzyl-2-[(4-bromophenyl)sulfonylamino]pentanediamide?
The InChIKey is QTUPKLKDHZGWKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26BrN3O4S/c26-21-11-13-22(14-12-21)34(32,33)29-23(25(31)28-18-20-9-5-2-6-10-20)15-16-24(30)27-17-19-7-3-1-4-8-19/h1-14,23,29H,15-18H2,(H,27,30)(H,28,31).
What are the key properties of N,N'-dibenzyl-2-[(4-bromophenyl)sulfonylamino]pentanediamide?
N,N'-dibenzyl-2-[(4-bromophenyl)sulfonylamino]pentanediamide has a molecular weight of 544.47 g/mol, XLogP of 3.51, 11 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N,N'-dibenzyl-2-[(4-bromophenyl)sulfonylamino]pentanediamide is sourced from PubChem (CID 44565400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).