N-[2-[[2-(4-bromo-2,5-dimethylphenyl)sulfanylacetyl]amino]ethyl]benzamide

C19H21BrN2O2S — CID 38202282

IUPACN-[2-[[2-(4-bromo-2,5-dimethylphenyl)sulfanylacetyl]amino]ethyl]benzamide
SMILESCc1cc(SCC(=O)NCCNC(=O)c2ccccc2)c(C)cc1Br
InChIInChI=1S/C19H21BrN2O2S/c1-13-11-17(14(2)10-16(13)20)25-12-18(23)21-8-9-22-19(24)15-6-4-3-5-7-15/h3-7,10-11H,8-9,12H2,1-2H3,(H,21,23)(H,22,24)
InChIKeyHFNZQGIPDLKHPP-UHFFFAOYSA-N
MW421.36 g/mol
LogP3.70
Rot. Bonds7

About N-[2-[[2-(4-bromo-2,5-dimethylphenyl)sulfanylacetyl]amino]ethyl]benzamide

N-[2-[[2-(4-bromo-2,5-dimethylphenyl)sulfanylacetyl]amino]ethyl]benzamide (PubChem CID 38202282) has the molecular formula C19H21BrN2O2S and a molecular weight of 421.36 g/mol. Its IUPAC name is N-[2-[[2-(4-bromo-2,5-dimethylphenyl)sulfanylacetyl]amino]ethyl]benzamide.

Molecular Properties

Compound NameN-[2-[[2-(4-bromo-2,5-dimethylphenyl)sulfanylacetyl]amino]ethyl]benzamide
PubChem CID38202282
Molecular FormulaC19H21BrN2O2S
Molecular Weight421.36 g/mol
Exact Mass420.05
IUPAC NameN-[2-[[2-(4-bromo-2,5-dimethylphenyl)sulfanylacetyl]amino]ethyl]benzamide
SMILESCc1cc(SCC(=O)NCCNC(=O)c2ccccc2)c(C)cc1Br
InChIInChI=1S/C19H21BrN2O2S/c1-13-11-17(14(2)10-16(13)20)25-12-18(23)21-8-9-22-19(24)15-6-4-3-5-7-15/h3-7,10-11H,8-9,12H2,1-2H3,(H,21,23)(H,22,24)
InChIKeyHFNZQGIPDLKHPP-UHFFFAOYSA-N
XLogP3.70
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.36
LogP ≤ 53.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-(3-aminobutyl)-2-(4-bromo-2,5-dimethylphenyl)sulfanylacetamide
CID 119496004
2-(4-bromo-2,5-dimethylphenyl)sulfanyl-N-(3-methoxypropyl)acetamide
CID 78784613
2-[[2-(4-bromo-2,5-dimethylphenyl)sulfanylacetyl]amino]-N-propan-2-ylacetamide
CID 27743350
2-[[[2-(4-bromo-2,5-dimethylphenyl)sulfanylacetyl]amino]methyl]butanoic acid
CID 65219184
2-(4-bromo-2,5-dimethylphenyl)sulfanyl-N-(2-hydroxy-3-methylbutyl)acetamide
CID 115701663
2-(4-bromo-2,5-dimethylphenyl)sulfanyl-N-(pyridin-4-ylmethyl)acetamide
CID 51162015
2-(4-bromo-2,5-dimethylphenyl)sulfanyl-N-pyridin-2-ylacetamide
CID 154775237
2-[[2-(4-bromo-2,5-dimethylphenyl)sulfanylacetyl]amino]-N-(2,3-dimethylphenyl)acetamide
CID 24681883
(2S)-2-[[2-(4-bromo-2,5-dimethylphenyl)sulfanylacetyl]amino]-3-hydroxypropanoic acid
CID 61153514
2-[[2-(4-bromo-2,5-dimethylphenyl)sulfanylacetyl]amino]-3-hydroxypropanoic acid
CID 43357537
N-(4-acetamidophenyl)-2-(4-bromo-2,5-dimethylphenyl)sulfanylacetamide
CID 26499660
2-(4-bromo-2,5-dimethylphenyl)sulfanyl-N-(1-hydroxypropan-2-yl)acetamide
CID 43418672

Frequently Asked Questions

What is the IUPAC name of N-[2-[[2-(4-bromo-2,5-dimethylphenyl)sulfanylacetyl]amino]ethyl]benzamide?
The IUPAC name of N-[2-[[2-(4-bromo-2,5-dimethylphenyl)sulfanylacetyl]amino]ethyl]benzamide (CID 38202282) is N-[2-[[2-(4-bromo-2,5-dimethylphenyl)sulfanylacetyl]amino]ethyl]benzamide.
What is the SMILES notation for N-[2-[[2-(4-bromo-2,5-dimethylphenyl)sulfanylacetyl]amino]ethyl]benzamide?
The canonical SMILES for N-[2-[[2-(4-bromo-2,5-dimethylphenyl)sulfanylacetyl]amino]ethyl]benzamide is Cc1cc(SCC(=O)NCCNC(=O)c2ccccc2)c(C)cc1Br.
What is the InChIKey of N-[2-[[2-(4-bromo-2,5-dimethylphenyl)sulfanylacetyl]amino]ethyl]benzamide?
The InChIKey is HFNZQGIPDLKHPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21BrN2O2S/c1-13-11-17(14(2)10-16(13)20)25-12-18(23)21-8-9-22-19(24)15-6-4-3-5-7-15/h3-7,10-11H,8-9,12H2,1-2H3,(H,21,23)(H,22,24).
What are the key properties of N-[2-[[2-(4-bromo-2,5-dimethylphenyl)sulfanylacetyl]amino]ethyl]benzamide?
N-[2-[[2-(4-bromo-2,5-dimethylphenyl)sulfanylacetyl]amino]ethyl]benzamide has a molecular weight of 421.36 g/mol, XLogP of 3.70, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[[2-(4-bromo-2,5-dimethylphenyl)sulfanylacetyl]amino]ethyl]benzamide is sourced from PubChem (CID 38202282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).