N-[2-[4-(2-bromophenyl)sulfanylbutylamino]-2-oxoethyl]-2-methylbutanamide

C17H25BrN2O2S — CID 86958637

IUPACN-[2-[4-(2-bromophenyl)sulfanylbutylamino]-2-oxoethyl]-2-methylbutanamide
SMILESCCC(C)C(=O)NCC(=O)NCCCCSc1ccccc1Br
InChIInChI=1S/C17H25BrN2O2S/c1-3-13(2)17(22)20-12-16(21)19-10-6-7-11-23-15-9-5-4-8-14(15)18/h4-5,8-9,13H,3,6-7,10-12H2,1-2H3,(H,19,21)(H,20,22)
InChIKeyYSXLSZQLJOVDLQ-UHFFFAOYSA-N
MW401.37 g/mol
LogP3.60
Rot. Bonds10

About N-[2-[4-(2-bromophenyl)sulfanylbutylamino]-2-oxoethyl]-2-methylbutanamide

N-[2-[4-(2-bromophenyl)sulfanylbutylamino]-2-oxoethyl]-2-methylbutanamide (PubChem CID 86958637) has the molecular formula C17H25BrN2O2S and a molecular weight of 401.37 g/mol. Its IUPAC name is N-[2-[4-(2-bromophenyl)sulfanylbutylamino]-2-oxoethyl]-2-methylbutanamide.

Molecular Properties

Compound NameN-[2-[4-(2-bromophenyl)sulfanylbutylamino]-2-oxoethyl]-2-methylbutanamide
PubChem CID86958637
Molecular FormulaC17H25BrN2O2S
Molecular Weight401.37 g/mol
Exact Mass400.08
IUPAC NameN-[2-[4-(2-bromophenyl)sulfanylbutylamino]-2-oxoethyl]-2-methylbutanamide
SMILESCCC(C)C(=O)NCC(=O)NCCCCSc1ccccc1Br
InChIInChI=1S/C17H25BrN2O2S/c1-3-13(2)17(22)20-12-16(21)19-10-6-7-11-23-15-9-5-4-8-14(15)18/h4-5,8-9,13H,3,6-7,10-12H2,1-2H3,(H,19,21)(H,20,22)
InChIKeyYSXLSZQLJOVDLQ-UHFFFAOYSA-N
XLogP3.60
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.37
LogP ≤ 53.60
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-[4-(2-bromophenyl)sulfanylbutyl]-2-(methylamino)acetamide;hydrochloride
CID 119781019
4-(2-bromophenyl)sulfanyl-N-methylbutan-1-amine
CID 62577188
1-bromo-2-pentylsulfanylbenzene
CID 91658468
N-[4-(2-bromophenyl)sulfanylbutyl]-2-pyrrolidin-2-ylacetamide;hydrochloride
CID 119781029
N-[4-(2-bromophenyl)sulfanylbutyl]-N'-(1,3-thiazol-2-yl)butanediamide
CID 86958636
3-(2-bromophenyl)sulfanyl-N-[2-oxo-2-(prop-2-ynylamino)ethyl]propanamide
CID 49394136
N-[4-(2-bromophenyl)sulfanylbutyl]-N'-methylpyrrolidine-1-carboximidamide
CID 111414899
N-[2-(2-bromophenyl)sulfanylethyl]butan-2-amine
CID 62576173
(2R)-N-[2-[[(1S)-1-(4-bromophenyl)ethyl]amino]-2-oxoethyl]-2-methylbutanamide
CID 94215803
2-(2-bromophenyl)-N-pentylacetamide
CID 113098374
N-[4-(2-bromophenyl)sulfanylbutyl]piperidine-3-carboxamide
CID 119322135
N-[2-[3-(2-bromophenyl)sulfanylpropanoylamino]ethyl]benzamide
CID 55706659

Frequently Asked Questions

What is the IUPAC name of N-[2-[4-(2-bromophenyl)sulfanylbutylamino]-2-oxoethyl]-2-methylbutanamide?
The IUPAC name of N-[2-[4-(2-bromophenyl)sulfanylbutylamino]-2-oxoethyl]-2-methylbutanamide (CID 86958637) is N-[2-[4-(2-bromophenyl)sulfanylbutylamino]-2-oxoethyl]-2-methylbutanamide.
What is the SMILES notation for N-[2-[4-(2-bromophenyl)sulfanylbutylamino]-2-oxoethyl]-2-methylbutanamide?
The canonical SMILES for N-[2-[4-(2-bromophenyl)sulfanylbutylamino]-2-oxoethyl]-2-methylbutanamide is CCC(C)C(=O)NCC(=O)NCCCCSc1ccccc1Br.
What is the InChIKey of N-[2-[4-(2-bromophenyl)sulfanylbutylamino]-2-oxoethyl]-2-methylbutanamide?
The InChIKey is YSXLSZQLJOVDLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25BrN2O2S/c1-3-13(2)17(22)20-12-16(21)19-10-6-7-11-23-15-9-5-4-8-14(15)18/h4-5,8-9,13H,3,6-7,10-12H2,1-2H3,(H,19,21)(H,20,22).
What are the key properties of N-[2-[4-(2-bromophenyl)sulfanylbutylamino]-2-oxoethyl]-2-methylbutanamide?
N-[2-[4-(2-bromophenyl)sulfanylbutylamino]-2-oxoethyl]-2-methylbutanamide has a molecular weight of 401.37 g/mol, XLogP of 3.60, 10 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[4-(2-bromophenyl)sulfanylbutylamino]-2-oxoethyl]-2-methylbutanamide is sourced from PubChem (CID 86958637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).