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

C27H19BrCl2N2O2S — CID 18902302

IUPACN-[3-[2-(4-bromoanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]-2,4-dichlorobenzamide
SMILESO=C(Nc1cccc(SC(C(=O)Nc2ccc(Br)cc2)c2ccccc2)c1)c1ccc(Cl)cc1Cl
InChIInChI=1S/C27H19BrCl2N2O2S/c28-18-9-12-20(13-10-18)31-27(34)25(17-5-2-1-3-6-17)35-22-8-4-7-21(16-22)32-26(33)23-14-11-19(29)15-24(23)30/h1-16,25H,(H,31,34)(H,32,33)
InChIKeyFVHRNKXQWFPRFI-UHFFFAOYSA-N
MW586.34 g/mol
LogP8.48
Rot. Bonds7

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

N-[3-[2-(4-bromoanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]-2,4-dichlorobenzamide (PubChem CID 18902302) has the molecular formula C27H19BrCl2N2O2S and a molecular weight of 586.34 g/mol. Its IUPAC name is N-[3-[2-(4-bromoanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]-2,4-dichlorobenzamide.

Molecular Properties

Compound NameN-[3-[2-(4-bromoanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]-2,4-dichlorobenzamide
PubChem CID18902302
Molecular FormulaC27H19BrCl2N2O2S
Molecular Weight586.34 g/mol
Exact Mass583.97
IUPAC NameN-[3-[2-(4-bromoanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]-2,4-dichlorobenzamide
SMILESO=C(Nc1cccc(SC(C(=O)Nc2ccc(Br)cc2)c2ccccc2)c1)c1ccc(Cl)cc1Cl
InChIInChI=1S/C27H19BrCl2N2O2S/c28-18-9-12-20(13-10-18)31-27(34)25(17-5-2-1-3-6-17)35-22-8-4-7-21(16-22)32-26(33)23-14-11-19(29)15-24(23)30/h1-16,25H,(H,31,34)(H,32,33)
InChIKeyFVHRNKXQWFPRFI-UHFFFAOYSA-N
XLogP8.48
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500586.34
LogP ≤ 58.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2,4-dichloro-N-[3-[2-(3-chloro-2-methylanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]benzamide
CID 18902308
4-[[3-[2-(4-chloroanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]carbamoyl]benzene-1,3-dicarboxylic acid
CID 18896630
2,4-dichloro-N-[3-[2-oxo-1-phenyl-2-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)anilino]ethyl]sulfanylphenyl]benzamide
CID 18902361
2,4-dichloro-N-[4-[2-(2-chloroanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]benzamide
CID 21169072
2-[[3-[2-(3-chloroanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]carbamoyl]benzoic acid
CID 18895765
2,4-dichloro-N-[3-[2-(2-ethoxyanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]benzamide
CID 18902348
N-[3-[2-(4-bromoanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]naphthalene-2-carboxamide
CID 18908350
2,4-dichloro-N-[3-[2-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-2-oxo-1-phenylethyl]sulfanylphenyl]benzamide
CID 18912624
N-[3-[2-(3-chloro-4-methylanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]-2-methylbenzamide
CID 18906629
N-[3-[2-(4-bromoanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]-4-nitrobenzamide
CID 18905470
4-[[3-[2-(3,4-dichloroanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]carbamoyl]benzene-1,3-dicarboxylic acid
CID 18896638
2,4-dichloro-N-[3-[(2,2-diphenylacetyl)amino]phenyl]benzamide
CID 3385314

Frequently Asked Questions

What is the IUPAC name of N-[3-[2-(4-bromoanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]-2,4-dichlorobenzamide?
The IUPAC name of N-[3-[2-(4-bromoanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]-2,4-dichlorobenzamide (CID 18902302) is N-[3-[2-(4-bromoanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]-2,4-dichlorobenzamide.
What is the SMILES notation for N-[3-[2-(4-bromoanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]-2,4-dichlorobenzamide?
The canonical SMILES for N-[3-[2-(4-bromoanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]-2,4-dichlorobenzamide is O=C(Nc1cccc(SC(C(=O)Nc2ccc(Br)cc2)c2ccccc2)c1)c1ccc(Cl)cc1Cl.
What is the InChIKey of N-[3-[2-(4-bromoanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]-2,4-dichlorobenzamide?
The InChIKey is FVHRNKXQWFPRFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H19BrCl2N2O2S/c28-18-9-12-20(13-10-18)31-27(34)25(17-5-2-1-3-6-17)35-22-8-4-7-21(16-22)32-26(33)23-14-11-19(29)15-24(23)30/h1-16,25H,(H,31,34)(H,32,33).
What are the key properties of N-[3-[2-(4-bromoanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]-2,4-dichlorobenzamide?
N-[3-[2-(4-bromoanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]-2,4-dichlorobenzamide has a molecular weight of 586.34 g/mol, XLogP of 8.48, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[2-(4-bromoanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]-2,4-dichlorobenzamide is sourced from PubChem (CID 18902302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).