N-[4-[2-(4-bromoanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]-3-methoxybenzamide

C28H23BrN2O3S — CID 21169445

IUPACN-[4-[2-(4-bromoanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]-3-methoxybenzamide
SMILESCOc1cccc(C(=O)Nc2ccc(SC(C(=O)Nc3ccc(Br)cc3)c3ccccc3)cc2)c1
InChIInChI=1S/C28H23BrN2O3S/c1-34-24-9-5-8-20(18-24)27(32)30-23-14-16-25(17-15-23)35-26(19-6-3-2-4-7-19)28(33)31-22-12-10-21(29)11-13-22/h2-18,26H,1H3,(H,30,32)(H,31,33)
InChIKeyFTIQSRHJSQQBQR-UHFFFAOYSA-N
MW547.47 g/mol
LogP7.18
Rot. Bonds8

About N-[4-[2-(4-bromoanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]-3-methoxybenzamide

N-[4-[2-(4-bromoanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]-3-methoxybenzamide (PubChem CID 21169445) has the molecular formula C28H23BrN2O3S and a molecular weight of 547.47 g/mol. Its IUPAC name is N-[4-[2-(4-bromoanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]-3-methoxybenzamide.

Molecular Properties

Compound NameN-[4-[2-(4-bromoanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]-3-methoxybenzamide
PubChem CID21169445
Molecular FormulaC28H23BrN2O3S
Molecular Weight547.47 g/mol
Exact Mass546.06
IUPAC NameN-[4-[2-(4-bromoanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]-3-methoxybenzamide
SMILESCOc1cccc(C(=O)Nc2ccc(SC(C(=O)Nc3ccc(Br)cc3)c3ccccc3)cc2)c1
InChIInChI=1S/C28H23BrN2O3S/c1-34-24-9-5-8-20(18-24)27(32)30-23-14-16-25(17-15-23)35-26(19-6-3-2-4-7-19)28(33)31-22-12-10-21(29)11-13-22/h2-18,26H,1H3,(H,30,32)(H,31,33)
InChIKeyFTIQSRHJSQQBQR-UHFFFAOYSA-N
XLogP7.18
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500547.47
LogP ≤ 57.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-[3-[2-(4-bromoanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]-3-methoxybenzamide
CID 18903454
N-[4-[2-(3,4-dichloroanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]-3-methoxybenzamide
CID 21168810
3-methoxy-N-[4-[2-oxo-1-phenyl-2-[3-(trifluoromethyl)anilino]ethyl]sulfanylphenyl]benzamide
CID 21168732
methyl 2-[[2-[4-[(3-methoxybenzoyl)amino]phenyl]sulfanyl-2-phenylacetyl]amino]benzoate
CID 21167980
3-methoxy-N-[4-[2-[(5-methyl-1,3,4-thiadiazol-2-yl)amino]-2-oxo-1-phenylethyl]sulfanylphenyl]benzamide
CID 23099099
N-[4-[2-(2,4-dichloroanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]-3-methoxybenzamide
CID 21168814
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-ethoxyanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]-3-methoxybenzamide
CID 18903501
N-[4-[2-(3-methoxyanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]-4-nitrobenzamide
CID 23101348
N-[4-[2-(3,5-dimethoxyanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]-4-fluorobenzamide
CID 23101599
3-chloro-N-[4-[2-(2,5-dimethoxyanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]benzamide
CID 21168508

Frequently Asked Questions

What is the IUPAC name of N-[4-[2-(4-bromoanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]-3-methoxybenzamide?
The IUPAC name of N-[4-[2-(4-bromoanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]-3-methoxybenzamide (CID 21169445) is N-[4-[2-(4-bromoanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]-3-methoxybenzamide.
What is the SMILES notation for N-[4-[2-(4-bromoanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]-3-methoxybenzamide?
The canonical SMILES for N-[4-[2-(4-bromoanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]-3-methoxybenzamide is COc1cccc(C(=O)Nc2ccc(SC(C(=O)Nc3ccc(Br)cc3)c3ccccc3)cc2)c1.
What is the InChIKey of N-[4-[2-(4-bromoanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]-3-methoxybenzamide?
The InChIKey is FTIQSRHJSQQBQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H23BrN2O3S/c1-34-24-9-5-8-20(18-24)27(32)30-23-14-16-25(17-15-23)35-26(19-6-3-2-4-7-19)28(33)31-22-12-10-21(29)11-13-22/h2-18,26H,1H3,(H,30,32)(H,31,33).
What are the key properties of N-[4-[2-(4-bromoanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]-3-methoxybenzamide?
N-[4-[2-(4-bromoanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]-3-methoxybenzamide has a molecular weight of 547.47 g/mol, XLogP of 7.18, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[2-(4-bromoanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]-3-methoxybenzamide is sourced from PubChem (CID 21169445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).