2-[[2-[3-[(3-methoxybenzoyl)amino]phenyl]sulfanyl-2-phenylacetyl]amino]benzamide

C29H25N3O4S — CID 18903515

IUPAC2-[[2-[3-[(3-methoxybenzoyl)amino]phenyl]sulfanyl-2-phenylacetyl]amino]benzamide
SMILESCOc1cccc(C(=O)Nc2cccc(SC(C(=O)Nc3ccccc3C(N)=O)c3ccccc3)c2)c1
InChIInChI=1S/C29H25N3O4S/c1-36-22-13-7-11-20(17-22)28(34)31-21-12-8-14-23(18-21)37-26(19-9-3-2-4-10-19)29(35)32-25-16-6-5-15-24(25)27(30)33/h2-18,26H,1H3,(H2,30,33)(H,31,34)(H,32,35)
InChIKeyQNPMZYNOFGYBCX-UHFFFAOYSA-N
MW511.60 g/mol
LogP5.52
Rot. Bonds9

About 2-[[2-[3-[(3-methoxybenzoyl)amino]phenyl]sulfanyl-2-phenylacetyl]amino]benzamide

2-[[2-[3-[(3-methoxybenzoyl)amino]phenyl]sulfanyl-2-phenylacetyl]amino]benzamide (PubChem CID 18903515) has the molecular formula C29H25N3O4S and a molecular weight of 511.60 g/mol. Its IUPAC name is 2-[[2-[3-[(3-methoxybenzoyl)amino]phenyl]sulfanyl-2-phenylacetyl]amino]benzamide.

Molecular Properties

Compound Name2-[[2-[3-[(3-methoxybenzoyl)amino]phenyl]sulfanyl-2-phenylacetyl]amino]benzamide
PubChem CID18903515
Molecular FormulaC29H25N3O4S
Molecular Weight511.60 g/mol
Exact Mass511.16
IUPAC Name2-[[2-[3-[(3-methoxybenzoyl)amino]phenyl]sulfanyl-2-phenylacetyl]amino]benzamide
SMILESCOc1cccc(C(=O)Nc2cccc(SC(C(=O)Nc3ccccc3C(N)=O)c3ccccc3)c2)c1
InChIInChI=1S/C29H25N3O4S/c1-36-22-13-7-11-20(17-22)28(34)31-21-12-8-14-23(18-21)37-26(19-9-3-2-4-10-19)29(35)32-25-16-6-5-15-24(25)27(30)33/h2-18,26H,1H3,(H2,30,33)(H,31,34)(H,32,35)
InChIKeyQNPMZYNOFGYBCX-UHFFFAOYSA-N
XLogP5.52
TPSA110.52 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500511.60
LogP ≤ 55.52
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

2-[2-[3-[(3-methoxybenzoyl)amino]phenyl]sulfanylbutanoylamino]benzamide
CID 18903443
N-[3-[2-(3-chloro-2-methylanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]-3-methoxybenzamide
CID 18903460
N-[3-[2-(2,5-dimethylanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]-3-methoxybenzamide
CID 18903470
methyl 2-[[2-[4-[(3-methoxybenzoyl)amino]phenyl]sulfanyl-2-phenylacetyl]amino]benzoate
CID 21167980
N-[3-[2-(3,5-dimethylanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]-3-methoxybenzamide
CID 18903472
3-methoxy-N-[3-[2-(naphthalen-2-ylamino)-2-oxo-1-phenylethyl]sulfanylphenyl]benzamide
CID 18903484
N-[3-[2-(4-bromoanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]-3-methoxybenzamide
CID 18903454
2-[[2-[3-[[(E)-2-benzamido-3-(2,5-dimethoxyphenyl)prop-2-enoyl]amino]phenyl]sulfanyl-2-phenylacetyl]amino]benzamide
CID 19308180
N-[3-[2-(2,5-dimethoxyanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]-3,4-dimethoxybenzamide
CID 18902911
2-[[2-[3-[(4-nitrobenzoyl)amino]phenyl]sulfanyl-2-phenylacetyl]amino]benzamide
CID 18905531
N-[3-[2-(2,4-dimethoxyanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]-3-methylbenzamide
CID 18906942
N-[3-[2-(4-ethoxyanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]-3-methoxybenzamide
CID 18903501

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[3-[(3-methoxybenzoyl)amino]phenyl]sulfanyl-2-phenylacetyl]amino]benzamide?
The IUPAC name of 2-[[2-[3-[(3-methoxybenzoyl)amino]phenyl]sulfanyl-2-phenylacetyl]amino]benzamide (CID 18903515) is 2-[[2-[3-[(3-methoxybenzoyl)amino]phenyl]sulfanyl-2-phenylacetyl]amino]benzamide.
What is the SMILES notation for 2-[[2-[3-[(3-methoxybenzoyl)amino]phenyl]sulfanyl-2-phenylacetyl]amino]benzamide?
The canonical SMILES for 2-[[2-[3-[(3-methoxybenzoyl)amino]phenyl]sulfanyl-2-phenylacetyl]amino]benzamide is COc1cccc(C(=O)Nc2cccc(SC(C(=O)Nc3ccccc3C(N)=O)c3ccccc3)c2)c1.
What is the InChIKey of 2-[[2-[3-[(3-methoxybenzoyl)amino]phenyl]sulfanyl-2-phenylacetyl]amino]benzamide?
The InChIKey is QNPMZYNOFGYBCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H25N3O4S/c1-36-22-13-7-11-20(17-22)28(34)31-21-12-8-14-23(18-21)37-26(19-9-3-2-4-10-19)29(35)32-25-16-6-5-15-24(25)27(30)33/h2-18,26H,1H3,(H2,30,33)(H,31,34)(H,32,35).
What are the key properties of 2-[[2-[3-[(3-methoxybenzoyl)amino]phenyl]sulfanyl-2-phenylacetyl]amino]benzamide?
2-[[2-[3-[(3-methoxybenzoyl)amino]phenyl]sulfanyl-2-phenylacetyl]amino]benzamide has a molecular weight of 511.60 g/mol, XLogP of 5.52, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[3-[(3-methoxybenzoyl)amino]phenyl]sulfanyl-2-phenylacetyl]amino]benzamide is sourced from PubChem (CID 18903515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).