2-methylsulfanyl-N-[4-[4-[(2-methylsulfanylbenzoyl)amino]phenyl]phenyl]benzamide

C28H24N2O2S2 — CID 43980757

IUPAC2-methylsulfanyl-N-[4-[4-[(2-methylsulfanylbenzoyl)amino]phenyl]phenyl]benzamide
SMILESCSc1ccccc1C(=O)Nc1ccc(-c2ccc(NC(=O)c3ccccc3SC)cc2)cc1
InChIInChI=1S/C28H24N2O2S2/c1-33-25-9-5-3-7-23(25)27(31)29-21-15-11-19(12-16-21)20-13-17-22(18-14-20)30-28(32)24-8-4-6-10-26(24)34-2/h3-18H,1-2H3,(H,29,31)(H,30,32)
InChIKeyABACBFZSUMZYQR-UHFFFAOYSA-N
MW484.65 g/mol
LogP7.30
Rot. Bonds7

About 2-methylsulfanyl-N-[4-[4-[(2-methylsulfanylbenzoyl)amino]phenyl]phenyl]benzamide

2-methylsulfanyl-N-[4-[4-[(2-methylsulfanylbenzoyl)amino]phenyl]phenyl]benzamide (PubChem CID 43980757) has the molecular formula C28H24N2O2S2 and a molecular weight of 484.65 g/mol. Its IUPAC name is 2-methylsulfanyl-N-[4-[4-[(2-methylsulfanylbenzoyl)amino]phenyl]phenyl]benzamide.

Molecular Properties

Compound Name2-methylsulfanyl-N-[4-[4-[(2-methylsulfanylbenzoyl)amino]phenyl]phenyl]benzamide
PubChem CID43980757
Molecular FormulaC28H24N2O2S2
Molecular Weight484.65 g/mol
Exact Mass484.13
IUPAC Name2-methylsulfanyl-N-[4-[4-[(2-methylsulfanylbenzoyl)amino]phenyl]phenyl]benzamide
SMILESCSc1ccccc1C(=O)Nc1ccc(-c2ccc(NC(=O)c3ccccc3SC)cc2)cc1
InChIInChI=1S/C28H24N2O2S2/c1-33-25-9-5-3-7-23(25)27(31)29-21-15-11-19(12-16-21)20-13-17-22(18-14-20)30-28(32)24-8-4-6-10-26(24)34-2/h3-18H,1-2H3,(H,29,31)(H,30,32)
InChIKeyABACBFZSUMZYQR-UHFFFAOYSA-N
XLogP7.30
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500484.65
LogP ≤ 57.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

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CID 2228351
N-[4-(cyanomethyl)phenyl]-2-methylsulfanylbenzamide
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N-(3-bromo-4-methylphenyl)-2-methylsulfanylbenzamide
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2-methylsulfanyl-N-[4-(phenylsulfanylmethyl)phenyl]benzamide
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2-methylsulfanyl-N-(4-piperidin-1-ylphenyl)benzamide
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N-(4-bromo-3-methylphenyl)-2-methylsulfanylbenzamide
CID 1243705
N-[4-(5,6-dihydronaphthalen-1-yl)phenyl]-2-methylsulfanylbenzamide
CID 150439453
N-[(4-acetamidophenyl)methyl]-2-methylsulfanylbenzamide
CID 18153850
N-(3-ethylphenyl)-2-methylsulfanylbenzamide
CID 2591348
N-(4-methylsulfanylphenyl)-2-sulfanylbenzamide
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N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methylsulfanylbenzamide
CID 42125647

Frequently Asked Questions

What is the IUPAC name of 2-methylsulfanyl-N-[4-[4-[(2-methylsulfanylbenzoyl)amino]phenyl]phenyl]benzamide?
The IUPAC name of 2-methylsulfanyl-N-[4-[4-[(2-methylsulfanylbenzoyl)amino]phenyl]phenyl]benzamide (CID 43980757) is 2-methylsulfanyl-N-[4-[4-[(2-methylsulfanylbenzoyl)amino]phenyl]phenyl]benzamide.
What is the SMILES notation for 2-methylsulfanyl-N-[4-[4-[(2-methylsulfanylbenzoyl)amino]phenyl]phenyl]benzamide?
The canonical SMILES for 2-methylsulfanyl-N-[4-[4-[(2-methylsulfanylbenzoyl)amino]phenyl]phenyl]benzamide is CSc1ccccc1C(=O)Nc1ccc(-c2ccc(NC(=O)c3ccccc3SC)cc2)cc1.
What is the InChIKey of 2-methylsulfanyl-N-[4-[4-[(2-methylsulfanylbenzoyl)amino]phenyl]phenyl]benzamide?
The InChIKey is ABACBFZSUMZYQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H24N2O2S2/c1-33-25-9-5-3-7-23(25)27(31)29-21-15-11-19(12-16-21)20-13-17-22(18-14-20)30-28(32)24-8-4-6-10-26(24)34-2/h3-18H,1-2H3,(H,29,31)(H,30,32).
What are the key properties of 2-methylsulfanyl-N-[4-[4-[(2-methylsulfanylbenzoyl)amino]phenyl]phenyl]benzamide?
2-methylsulfanyl-N-[4-[4-[(2-methylsulfanylbenzoyl)amino]phenyl]phenyl]benzamide has a molecular weight of 484.65 g/mol, XLogP of 7.30, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylsulfanyl-N-[4-[4-[(2-methylsulfanylbenzoyl)amino]phenyl]phenyl]benzamide is sourced from PubChem (CID 43980757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).