N-(4-bromophenyl)-2-(2-cyanophenyl)sulfanylbenzamide

C20H13BrN2OS — CID 1328800

IUPACN-(4-bromophenyl)-2-(2-cyanophenyl)sulfanylbenzamide
SMILESN#Cc1ccccc1Sc1ccccc1C(=O)Nc1ccc(Br)cc1
InChIInChI=1S/C20H13BrN2OS/c21-15-9-11-16(12-10-15)23-20(24)17-6-2-4-8-19(17)25-18-7-3-1-5-14(18)13-22/h1-12H,(H,23,24)
InChIKeyUMPIDNMDULBGSV-UHFFFAOYSA-N
MW409.31 g/mol
LogP5.72
Rot. Bonds4

About N-(4-bromophenyl)-2-(2-cyanophenyl)sulfanylbenzamide

N-(4-bromophenyl)-2-(2-cyanophenyl)sulfanylbenzamide (PubChem CID 1328800) has the molecular formula C20H13BrN2OS and a molecular weight of 409.31 g/mol. Its IUPAC name is N-(4-bromophenyl)-2-(2-cyanophenyl)sulfanylbenzamide.

Molecular Properties

Compound NameN-(4-bromophenyl)-2-(2-cyanophenyl)sulfanylbenzamide
PubChem CID1328800
Molecular FormulaC20H13BrN2OS
Molecular Weight409.31 g/mol
Exact Mass407.99
IUPAC NameN-(4-bromophenyl)-2-(2-cyanophenyl)sulfanylbenzamide
SMILESN#Cc1ccccc1Sc1ccccc1C(=O)Nc1ccc(Br)cc1
InChIInChI=1S/C20H13BrN2OS/c21-15-9-11-16(12-10-15)23-20(24)17-6-2-4-8-19(17)25-18-7-3-1-5-14(18)13-22/h1-12H,(H,23,24)
InChIKeyUMPIDNMDULBGSV-UHFFFAOYSA-N
XLogP5.72
TPSA52.89 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500409.31
LogP ≤ 55.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-(4-bromophenyl)-2-(2-cyanophenyl)sulfanylbenzamide?
The IUPAC name of N-(4-bromophenyl)-2-(2-cyanophenyl)sulfanylbenzamide (CID 1328800) is N-(4-bromophenyl)-2-(2-cyanophenyl)sulfanylbenzamide.
What is the SMILES notation for N-(4-bromophenyl)-2-(2-cyanophenyl)sulfanylbenzamide?
The canonical SMILES for N-(4-bromophenyl)-2-(2-cyanophenyl)sulfanylbenzamide is N#Cc1ccccc1Sc1ccccc1C(=O)Nc1ccc(Br)cc1.
What is the InChIKey of N-(4-bromophenyl)-2-(2-cyanophenyl)sulfanylbenzamide?
The InChIKey is UMPIDNMDULBGSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H13BrN2OS/c21-15-9-11-16(12-10-15)23-20(24)17-6-2-4-8-19(17)25-18-7-3-1-5-14(18)13-22/h1-12H,(H,23,24).
What are the key properties of N-(4-bromophenyl)-2-(2-cyanophenyl)sulfanylbenzamide?
N-(4-bromophenyl)-2-(2-cyanophenyl)sulfanylbenzamide has a molecular weight of 409.31 g/mol, XLogP of 5.72, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-bromophenyl)-2-(2-cyanophenyl)sulfanylbenzamide is sourced from PubChem (CID 1328800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).