N-(3-bromophenyl)-2-[2-(5-tert-butyl-2-hydroxyanilino)-2-oxoethyl]sulfanylacetamide

C20H23BrN2O3S — CID 52736733

IUPACN-(3-bromophenyl)-2-[2-(5-tert-butyl-2-hydroxyanilino)-2-oxoethyl]sulfanylacetamide
SMILESCC(C)(C)c1ccc(O)c(NC(=O)CSCC(=O)Nc2cccc(Br)c2)c1
InChIInChI=1S/C20H23BrN2O3S/c1-20(2,3)13-7-8-17(24)16(9-13)23-19(26)12-27-11-18(25)22-15-6-4-5-14(21)10-15/h4-10,24H,11-12H2,1-3H3,(H,22,25)(H,23,26)
InChIKeyOZLYMUPUMOMOGU-UHFFFAOYSA-N
MW451.39 g/mol
LogP4.76
Rot. Bonds6

About N-(3-bromophenyl)-2-[2-(5-tert-butyl-2-hydroxyanilino)-2-oxoethyl]sulfanylacetamide

N-(3-bromophenyl)-2-[2-(5-tert-butyl-2-hydroxyanilino)-2-oxoethyl]sulfanylacetamide (PubChem CID 52736733) has the molecular formula C20H23BrN2O3S and a molecular weight of 451.39 g/mol. Its IUPAC name is N-(3-bromophenyl)-2-[2-(5-tert-butyl-2-hydroxyanilino)-2-oxoethyl]sulfanylacetamide.

Molecular Properties

Compound NameN-(3-bromophenyl)-2-[2-(5-tert-butyl-2-hydroxyanilino)-2-oxoethyl]sulfanylacetamide
PubChem CID52736733
Molecular FormulaC20H23BrN2O3S
Molecular Weight451.39 g/mol
Exact Mass450.06
IUPAC NameN-(3-bromophenyl)-2-[2-(5-tert-butyl-2-hydroxyanilino)-2-oxoethyl]sulfanylacetamide
SMILESCC(C)(C)c1ccc(O)c(NC(=O)CSCC(=O)Nc2cccc(Br)c2)c1
InChIInChI=1S/C20H23BrN2O3S/c1-20(2,3)13-7-8-17(24)16(9-13)23-19(26)12-27-11-18(25)22-15-6-4-5-14(21)10-15/h4-10,24H,11-12H2,1-3H3,(H,22,25)(H,23,26)
InChIKeyOZLYMUPUMOMOGU-UHFFFAOYSA-N
XLogP4.76
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.39
LogP ≤ 54.76
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze N-(3-bromophenyl)-2-[2-(5-tert-butyl-2-hydroxyanilino)-2-oxoethyl]sulfanylacetamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[2-(2-hydroxyanilino)-2-oxoethyl]sulfanyl-N-(3-methylphenyl)acetamide
CID 51284419
2-[2-(3-bromoanilino)-2-oxoethyl]sulfanyl-N-(4-propan-2-ylphenyl)acetamide
CID 52736699
N-(3-bromophenyl)-3-(4-tert-butylphenyl)propanamide
CID 19221197
2-[2-(2-tert-butylanilino)-2-oxoethyl]sulfanyl-N-(3-methylphenyl)acetamide
CID 18083809
N-(3-bromophenyl)-3,3-dimethylbutanamide
CID 842233
2-[(4-bromophenyl)methylsulfanyl]-N-[3-(4-tert-butylbenzoyl)phenyl]acetamide
CID 99951813
2-[2-(3-bromoanilino)-2-oxoethyl]sulfanyl-N-[(3R)-3-hydroxy-4-methylpentyl]acetamide
CID 95787783
N,N'-bis(5-tert-butyl-2-hydroxyphenyl)oxamide
CID 10524086
(2S)-2-amino-3-[2-(3-bromoanilino)-2-oxoethyl]sulfanyl-3-methylbutanoic acid
CID 106442978
2-[(3-bromophenyl)methylsulfanyl]-N-[4-(trifluoromethyl)phenyl]acetamide
CID 47003826
N-(5-tert-butyl-2-hydroxyphenyl)pentanamide
CID 29265334
N-(3-bromophenyl)-2-(3-methylbutylamino)acetamide
CID 28576518

Frequently Asked Questions

What is the IUPAC name of N-(3-bromophenyl)-2-[2-(5-tert-butyl-2-hydroxyanilino)-2-oxoethyl]sulfanylacetamide?
The IUPAC name of N-(3-bromophenyl)-2-[2-(5-tert-butyl-2-hydroxyanilino)-2-oxoethyl]sulfanylacetamide (CID 52736733) is N-(3-bromophenyl)-2-[2-(5-tert-butyl-2-hydroxyanilino)-2-oxoethyl]sulfanylacetamide.
What is the SMILES notation for N-(3-bromophenyl)-2-[2-(5-tert-butyl-2-hydroxyanilino)-2-oxoethyl]sulfanylacetamide?
The canonical SMILES for N-(3-bromophenyl)-2-[2-(5-tert-butyl-2-hydroxyanilino)-2-oxoethyl]sulfanylacetamide is CC(C)(C)c1ccc(O)c(NC(=O)CSCC(=O)Nc2cccc(Br)c2)c1.
What is the InChIKey of N-(3-bromophenyl)-2-[2-(5-tert-butyl-2-hydroxyanilino)-2-oxoethyl]sulfanylacetamide?
The InChIKey is OZLYMUPUMOMOGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23BrN2O3S/c1-20(2,3)13-7-8-17(24)16(9-13)23-19(26)12-27-11-18(25)22-15-6-4-5-14(21)10-15/h4-10,24H,11-12H2,1-3H3,(H,22,25)(H,23,26).
What are the key properties of N-(3-bromophenyl)-2-[2-(5-tert-butyl-2-hydroxyanilino)-2-oxoethyl]sulfanylacetamide?
N-(3-bromophenyl)-2-[2-(5-tert-butyl-2-hydroxyanilino)-2-oxoethyl]sulfanylacetamide has a molecular weight of 451.39 g/mol, XLogP of 4.76, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-bromophenyl)-2-[2-(5-tert-butyl-2-hydroxyanilino)-2-oxoethyl]sulfanylacetamide is sourced from PubChem (CID 52736733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).