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

C28H23BrN2O3S — CID 18903454

IUPACN-[3-[2-(4-bromoanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]-3-methoxybenzamide
SMILESCOc1cccc(C(=O)Nc2cccc(SC(C(=O)Nc3ccc(Br)cc3)c3ccccc3)c2)c1
InChIInChI=1S/C28H23BrN2O3S/c1-34-24-11-5-9-20(17-24)27(32)31-23-10-6-12-25(18-23)35-26(19-7-3-2-4-8-19)28(33)30-22-15-13-21(29)14-16-22/h2-18,26H,1H3,(H,30,33)(H,31,32)
InChIKeyNIETZXLHYFVUNS-UHFFFAOYSA-N
MW547.47 g/mol
LogP7.18
Rot. Bonds8

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

N-[3-[2-(4-bromoanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]-3-methoxybenzamide (PubChem CID 18903454) has the molecular formula C28H23BrN2O3S and a molecular weight of 547.47 g/mol. Its IUPAC name is N-[3-[2-(4-bromoanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]-3-methoxybenzamide.

Molecular Properties

Compound NameN-[3-[2-(4-bromoanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]-3-methoxybenzamide
PubChem CID18903454
Molecular FormulaC28H23BrN2O3S
Molecular Weight547.47 g/mol
Exact Mass546.06
IUPAC NameN-[3-[2-(4-bromoanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]-3-methoxybenzamide
SMILESCOc1cccc(C(=O)Nc2cccc(SC(C(=O)Nc3ccc(Br)cc3)c3ccccc3)c2)c1
InChIInChI=1S/C28H23BrN2O3S/c1-34-24-11-5-9-20(17-24)27(32)31-23-10-6-12-25(18-23)35-26(19-7-3-2-4-8-19)28(33)30-22-15-13-21(29)14-16-22/h2-18,26H,1H3,(H,30,33)(H,31,32)
InChIKeyNIETZXLHYFVUNS-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-[4-[2-(4-bromoanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]-3-methoxybenzamide
CID 21169445
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-[3-[2-(4-bromoanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]naphthalene-2-carboxamide
CID 18908350
N-[4-[2-(3,4-dichloroanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]-3-methoxybenzamide
CID 21168810
4-[[2-[3-[(4-methoxybenzoyl)amino]phenyl]sulfanyl-2-phenylacetyl]amino]benzoic acid
CID 18903794
2-[[2-[3-[(3-methoxybenzoyl)amino]phenyl]sulfanyl-2-phenylacetyl]amino]benzamide
CID 18903515
N-[3-[2-(2,5-dimethylanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]-3-methoxybenzamide
CID 18903470
3-methoxy-N-[4-[2-oxo-1-phenyl-2-[3-(trifluoromethyl)anilino]ethyl]sulfanylphenyl]benzamide
CID 21168732
N-[3-[2-(3-chloro-2-methylanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]-3-methoxybenzamide
CID 18903460
2-(3-acetamidophenyl)sulfanyl-N-(4-methoxyphenyl)-2-phenylacetamide
CID 18901188

Frequently Asked Questions

What is the IUPAC name of N-[3-[2-(4-bromoanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]-3-methoxybenzamide?
The IUPAC name of N-[3-[2-(4-bromoanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]-3-methoxybenzamide (CID 18903454) is N-[3-[2-(4-bromoanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]-3-methoxybenzamide.
What is the SMILES notation for N-[3-[2-(4-bromoanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]-3-methoxybenzamide?
The canonical SMILES for N-[3-[2-(4-bromoanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]-3-methoxybenzamide is COc1cccc(C(=O)Nc2cccc(SC(C(=O)Nc3ccc(Br)cc3)c3ccccc3)c2)c1.
What is the InChIKey of N-[3-[2-(4-bromoanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]-3-methoxybenzamide?
The InChIKey is NIETZXLHYFVUNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H23BrN2O3S/c1-34-24-11-5-9-20(17-24)27(32)31-23-10-6-12-25(18-23)35-26(19-7-3-2-4-8-19)28(33)30-22-15-13-21(29)14-16-22/h2-18,26H,1H3,(H,30,33)(H,31,32).
What are the key properties of N-[3-[2-(4-bromoanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]-3-methoxybenzamide?
N-[3-[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-[3-[2-(4-bromoanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]-3-methoxybenzamide is sourced from PubChem (CID 18903454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).