N-(2-bromophenyl)-4-[(4-methylphenyl)sulfanylmethyl]benzamide

C21H18BrNOS — CID 2219521

IUPACN-(2-bromophenyl)-4-[(4-methylphenyl)sulfanylmethyl]benzamide
SMILESCc1ccc(SCc2ccc(C(=O)Nc3ccccc3Br)cc2)cc1
InChIInChI=1S/C21H18BrNOS/c1-15-6-12-18(13-7-15)25-14-16-8-10-17(11-9-16)21(24)23-20-5-3-2-4-19(20)22/h2-13H,14H2,1H3,(H,23,24)
InChIKeyITNAPFRPMFFTNV-UHFFFAOYSA-N
MW412.35 g/mol
LogP6.30
Rot. Bonds5

About N-(2-bromophenyl)-4-[(4-methylphenyl)sulfanylmethyl]benzamide

N-(2-bromophenyl)-4-[(4-methylphenyl)sulfanylmethyl]benzamide (PubChem CID 2219521) has the molecular formula C21H18BrNOS and a molecular weight of 412.35 g/mol. Its IUPAC name is N-(2-bromophenyl)-4-[(4-methylphenyl)sulfanylmethyl]benzamide.

Molecular Properties

Compound NameN-(2-bromophenyl)-4-[(4-methylphenyl)sulfanylmethyl]benzamide
PubChem CID2219521
Molecular FormulaC21H18BrNOS
Molecular Weight412.35 g/mol
Exact Mass411.03
IUPAC NameN-(2-bromophenyl)-4-[(4-methylphenyl)sulfanylmethyl]benzamide
SMILESCc1ccc(SCc2ccc(C(=O)Nc3ccccc3Br)cc2)cc1
InChIInChI=1S/C21H18BrNOS/c1-15-6-12-18(13-7-15)25-14-16-8-10-17(11-9-16)21(24)23-20-5-3-2-4-19(20)22/h2-13H,14H2,1H3,(H,23,24)
InChIKeyITNAPFRPMFFTNV-UHFFFAOYSA-N
XLogP6.30
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500412.35
LogP ≤ 56.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of N-(2-bromophenyl)-4-[(4-methylphenyl)sulfanylmethyl]benzamide?
The IUPAC name of N-(2-bromophenyl)-4-[(4-methylphenyl)sulfanylmethyl]benzamide (CID 2219521) is N-(2-bromophenyl)-4-[(4-methylphenyl)sulfanylmethyl]benzamide.
What is the SMILES notation for N-(2-bromophenyl)-4-[(4-methylphenyl)sulfanylmethyl]benzamide?
The canonical SMILES for N-(2-bromophenyl)-4-[(4-methylphenyl)sulfanylmethyl]benzamide is Cc1ccc(SCc2ccc(C(=O)Nc3ccccc3Br)cc2)cc1.
What is the InChIKey of N-(2-bromophenyl)-4-[(4-methylphenyl)sulfanylmethyl]benzamide?
The InChIKey is ITNAPFRPMFFTNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18BrNOS/c1-15-6-12-18(13-7-15)25-14-16-8-10-17(11-9-16)21(24)23-20-5-3-2-4-19(20)22/h2-13H,14H2,1H3,(H,23,24).
What are the key properties of N-(2-bromophenyl)-4-[(4-methylphenyl)sulfanylmethyl]benzamide?
N-(2-bromophenyl)-4-[(4-methylphenyl)sulfanylmethyl]benzamide has a molecular weight of 412.35 g/mol, XLogP of 6.30, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-bromophenyl)-4-[(4-methylphenyl)sulfanylmethyl]benzamide is sourced from PubChem (CID 2219521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).