2-[[2-[2-(4-bromophenyl)sulfanylethylamino]-2-oxoethyl]-methylamino]-N-propylacetamide

C16H24BrN3O2S — CID 8790158

IUPAC2-[[2-[2-(4-bromophenyl)sulfanylethylamino]-2-oxoethyl]-methylamino]-N-propylacetamide
SMILESCCCNC(=O)CN(C)CC(=O)NCCSc1ccc(Br)cc1
InChIInChI=1S/C16H24BrN3O2S/c1-3-8-18-15(21)11-20(2)12-16(22)19-9-10-23-14-6-4-13(17)5-7-14/h4-7H,3,8-12H2,1-2H3,(H,18,21)(H,19,22)
InChIKeyVQBPLEGOGSGKGE-UHFFFAOYSA-N
MW402.36 g/mol
LogP2.12
Rot. Bonds10

About 2-[[2-[2-(4-bromophenyl)sulfanylethylamino]-2-oxoethyl]-methylamino]-N-propylacetamide

2-[[2-[2-(4-bromophenyl)sulfanylethylamino]-2-oxoethyl]-methylamino]-N-propylacetamide (PubChem CID 8790158) has the molecular formula C16H24BrN3O2S and a molecular weight of 402.36 g/mol. Its IUPAC name is 2-[[2-[2-(4-bromophenyl)sulfanylethylamino]-2-oxoethyl]-methylamino]-N-propylacetamide.

Molecular Properties

Compound Name2-[[2-[2-(4-bromophenyl)sulfanylethylamino]-2-oxoethyl]-methylamino]-N-propylacetamide
PubChem CID8790158
Molecular FormulaC16H24BrN3O2S
Molecular Weight402.36 g/mol
Exact Mass401.08
IUPAC Name2-[[2-[2-(4-bromophenyl)sulfanylethylamino]-2-oxoethyl]-methylamino]-N-propylacetamide
SMILESCCCNC(=O)CN(C)CC(=O)NCCSc1ccc(Br)cc1
InChIInChI=1S/C16H24BrN3O2S/c1-3-8-18-15(21)11-20(2)12-16(22)19-9-10-23-14-6-4-13(17)5-7-14/h4-7H,3,8-12H2,1-2H3,(H,18,21)(H,19,22)
InChIKeyVQBPLEGOGSGKGE-UHFFFAOYSA-N
XLogP2.12
TPSA61.44 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.36
LogP ≤ 52.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[[2-(3-bromophenyl)-2-oxoethyl]-methylamino]-N-propylacetamide
CID 60679933
2-[(4-bromophenyl)sulfonyl-methylamino]-N-propylacetamide
CID 2190609
N-[2-(4-bromophenyl)sulfanylethyl]-2-(4-propanoylphenoxy)acetamide
CID 17394310
4-(4-bromophenyl)sulfanyl-N-[2-(ethylamino)ethyl]butanamide
CID 119506311
2-[[2-[4-(difluoromethylsulfanyl)anilino]-2-oxoethyl]-methylamino]-N-propylacetamide
CID 18083018
2-[[2-(4-acetamidoanilino)-2-oxoethyl]-methylamino]-N-propylacetamide
CID 9302973
3-(4-bromophenyl)sulfanyl-N-(3-hydroxypropyl)propanamide
CID 110902902
2-[[2-(3,5-dimethylanilino)-2-oxoethyl]-methylamino]-N-propylacetamide
CID 9302865
2-[[2-(2-bromo-4-methylanilino)-2-oxoethyl]-methylamino]-N-propylacetamide
CID 9302951
(2S)-N-(4-bromophenyl)-2-[methyl-[2-oxo-2-(propylamino)ethyl]amino]propanamide
CID 9302580
N-[2-(4-bromophenyl)sulfanylethyl]-2-(carbamoylamino)propanamide
CID 18159777
2-[N-(benzenesulfonyl)-4-bromoanilino]-N-[2-(4-chlorophenyl)sulfanylethyl]acetamide
CID 51343359

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[2-(4-bromophenyl)sulfanylethylamino]-2-oxoethyl]-methylamino]-N-propylacetamide?
The IUPAC name of 2-[[2-[2-(4-bromophenyl)sulfanylethylamino]-2-oxoethyl]-methylamino]-N-propylacetamide (CID 8790158) is 2-[[2-[2-(4-bromophenyl)sulfanylethylamino]-2-oxoethyl]-methylamino]-N-propylacetamide.
What is the SMILES notation for 2-[[2-[2-(4-bromophenyl)sulfanylethylamino]-2-oxoethyl]-methylamino]-N-propylacetamide?
The canonical SMILES for 2-[[2-[2-(4-bromophenyl)sulfanylethylamino]-2-oxoethyl]-methylamino]-N-propylacetamide is CCCNC(=O)CN(C)CC(=O)NCCSc1ccc(Br)cc1.
What is the InChIKey of 2-[[2-[2-(4-bromophenyl)sulfanylethylamino]-2-oxoethyl]-methylamino]-N-propylacetamide?
The InChIKey is VQBPLEGOGSGKGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24BrN3O2S/c1-3-8-18-15(21)11-20(2)12-16(22)19-9-10-23-14-6-4-13(17)5-7-14/h4-7H,3,8-12H2,1-2H3,(H,18,21)(H,19,22).
What are the key properties of 2-[[2-[2-(4-bromophenyl)sulfanylethylamino]-2-oxoethyl]-methylamino]-N-propylacetamide?
2-[[2-[2-(4-bromophenyl)sulfanylethylamino]-2-oxoethyl]-methylamino]-N-propylacetamide has a molecular weight of 402.36 g/mol, XLogP of 2.12, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[2-(4-bromophenyl)sulfanylethylamino]-2-oxoethyl]-methylamino]-N-propylacetamide is sourced from PubChem (CID 8790158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).