2-(3-aminophenyl)sulfanyl-N-(4-bromophenyl)-2-phenylacetamide

C20H17BrN2OS — CID 18894384

IUPAC2-(3-aminophenyl)sulfanyl-N-(4-bromophenyl)-2-phenylacetamide
SMILESNc1cccc(SC(C(=O)Nc2ccc(Br)cc2)c2ccccc2)c1
InChIInChI=1S/C20H17BrN2OS/c21-15-9-11-17(12-10-15)23-20(24)19(14-5-2-1-3-6-14)25-18-8-4-7-16(22)13-18/h1-13,19H,22H2,(H,23,24)
InChIKeyHOMQHEKQTSSCEK-UHFFFAOYSA-N
MW413.34 g/mol
LogP5.50
Rot. Bonds5

About 2-(3-aminophenyl)sulfanyl-N-(4-bromophenyl)-2-phenylacetamide

2-(3-aminophenyl)sulfanyl-N-(4-bromophenyl)-2-phenylacetamide (PubChem CID 18894384) has the molecular formula C20H17BrN2OS and a molecular weight of 413.34 g/mol. Its IUPAC name is 2-(3-aminophenyl)sulfanyl-N-(4-bromophenyl)-2-phenylacetamide.

Molecular Properties

Compound Name2-(3-aminophenyl)sulfanyl-N-(4-bromophenyl)-2-phenylacetamide
PubChem CID18894384
Molecular FormulaC20H17BrN2OS
Molecular Weight413.34 g/mol
Exact Mass412.02
IUPAC Name2-(3-aminophenyl)sulfanyl-N-(4-bromophenyl)-2-phenylacetamide
SMILESNc1cccc(SC(C(=O)Nc2ccc(Br)cc2)c2ccccc2)c1
InChIInChI=1S/C20H17BrN2OS/c21-15-9-11-17(12-10-15)23-20(24)19(14-5-2-1-3-6-14)25-18-8-4-7-16(22)13-18/h1-13,19H,22H2,(H,23,24)
InChIKeyHOMQHEKQTSSCEK-UHFFFAOYSA-N
XLogP5.50
TPSA55.12 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500413.34
LogP ≤ 55.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

2-(3-aminophenyl)sulfanyl-N-(3-chlorophenyl)-2-phenylacetamide
CID 18894387
5-[[2-(3-aminophenyl)sulfanyl-2-phenylacetyl]amino]-2-hydroxybenzoic acid
CID 18894447
(2R)-N-(3-bromophenyl)-2-phenyl-2-phenylsulfanylacetamide
CID 2268280
N-[3-[2-(4-bromoanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]naphthalene-2-carboxamide
CID 18908350
(2S)-N,2-diphenyl-2-phenylsulfanylacetamide
CID 821034
N,2-diphenyl-2-phenylsulfanylacetamide
CID 2885898
N-[3-[2-(4-bromoanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]-2,4-dichlorobenzamide
CID 18902302
N-[3-[2-(4-bromoanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]-4-nitrobenzamide
CID 18905470
N-(4-bromophenyl)-2-phenyl-2-[4-[(2-phenylacetyl)amino]phenyl]sulfanylacetamide
CID 21168358
N-[3-[2-(4-bromoanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]-3-methoxybenzamide
CID 18903454
(E)-4-[4-[2-(4-bromoanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-4-oxobut-2-enoic acid
CID 22786175
2-(3-aminophenyl)sulfanyl-2-phenyl-N-(1,3-thiazol-2-yl)acetamide
CID 18894711

Frequently Asked Questions

What is the IUPAC name of 2-(3-aminophenyl)sulfanyl-N-(4-bromophenyl)-2-phenylacetamide?
The IUPAC name of 2-(3-aminophenyl)sulfanyl-N-(4-bromophenyl)-2-phenylacetamide (CID 18894384) is 2-(3-aminophenyl)sulfanyl-N-(4-bromophenyl)-2-phenylacetamide.
What is the SMILES notation for 2-(3-aminophenyl)sulfanyl-N-(4-bromophenyl)-2-phenylacetamide?
The canonical SMILES for 2-(3-aminophenyl)sulfanyl-N-(4-bromophenyl)-2-phenylacetamide is Nc1cccc(SC(C(=O)Nc2ccc(Br)cc2)c2ccccc2)c1.
What is the InChIKey of 2-(3-aminophenyl)sulfanyl-N-(4-bromophenyl)-2-phenylacetamide?
The InChIKey is HOMQHEKQTSSCEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17BrN2OS/c21-15-9-11-17(12-10-15)23-20(24)19(14-5-2-1-3-6-14)25-18-8-4-7-16(22)13-18/h1-13,19H,22H2,(H,23,24).
What are the key properties of 2-(3-aminophenyl)sulfanyl-N-(4-bromophenyl)-2-phenylacetamide?
2-(3-aminophenyl)sulfanyl-N-(4-bromophenyl)-2-phenylacetamide has a molecular weight of 413.34 g/mol, XLogP of 5.50, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-aminophenyl)sulfanyl-N-(4-bromophenyl)-2-phenylacetamide is sourced from PubChem (CID 18894384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).