N-[1-[(5-bromothiophen-2-yl)methylamino]-4-methylsulfanyl-1-oxobutan-2-yl]-2,4-dichlorobenzamide

C17H17BrCl2N2O2S2 — CID 55586216

IUPACN-[1-[(5-bromothiophen-2-yl)methylamino]-4-methylsulfanyl-1-oxobutan-2-yl]-2,4-dichlorobenzamide
SMILESCSCCC(NC(=O)c1ccc(Cl)cc1Cl)C(=O)NCc1ccc(Br)s1
InChIInChI=1S/C17H17BrCl2N2O2S2/c1-25-7-6-14(17(24)21-9-11-3-5-15(18)26-11)22-16(23)12-4-2-10(19)8-13(12)20/h2-5,8,14H,6-7,9H2,1H3,(H,21,24)(H,22,23)
InChIKeyJKZZMDHLFFGIED-UHFFFAOYSA-N
MW496.28 g/mol
LogP4.99
Rot. Bonds8

About N-[1-[(5-bromothiophen-2-yl)methylamino]-4-methylsulfanyl-1-oxobutan-2-yl]-2,4-dichlorobenzamide

N-[1-[(5-bromothiophen-2-yl)methylamino]-4-methylsulfanyl-1-oxobutan-2-yl]-2,4-dichlorobenzamide (PubChem CID 55586216) has the molecular formula C17H17BrCl2N2O2S2 and a molecular weight of 496.28 g/mol. Its IUPAC name is N-[1-[(5-bromothiophen-2-yl)methylamino]-4-methylsulfanyl-1-oxobutan-2-yl]-2,4-dichlorobenzamide.

Molecular Properties

Compound NameN-[1-[(5-bromothiophen-2-yl)methylamino]-4-methylsulfanyl-1-oxobutan-2-yl]-2,4-dichlorobenzamide
PubChem CID55586216
Molecular FormulaC17H17BrCl2N2O2S2
Molecular Weight496.28 g/mol
Exact Mass493.93
IUPAC NameN-[1-[(5-bromothiophen-2-yl)methylamino]-4-methylsulfanyl-1-oxobutan-2-yl]-2,4-dichlorobenzamide
SMILESCSCCC(NC(=O)c1ccc(Cl)cc1Cl)C(=O)NCc1ccc(Br)s1
InChIInChI=1S/C17H17BrCl2N2O2S2/c1-25-7-6-14(17(24)21-9-11-3-5-15(18)26-11)22-16(23)12-4-2-10(19)8-13(12)20/h2-5,8,14H,6-7,9H2,1H3,(H,21,24)(H,22,23)
InChIKeyJKZZMDHLFFGIED-UHFFFAOYSA-N
XLogP4.99
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.28
LogP ≤ 54.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2,4-dichloro-N-[4-methylsulfanyl-1-[(5-methylthiophen-2-yl)methylamino]-1-oxobutan-2-yl]benzamide
CID 55869386
2,4-dichloro-N-[1-[2-(methylamino)ethylamino]-4-methylsulfanyl-1-oxobutan-2-yl]benzamide
CID 119503436
2,4-dichloro-N-[1-(methoxyamino)-4-methylsulfanyl-1-oxobutan-2-yl]benzamide
CID 51279322
2,4-dichloro-N-[4-methylsulfanyl-1-oxo-1-[(2-propan-2-yloxyphenyl)methylamino]butan-2-yl]benzamide
CID 55952543
2,4-dichloro-N-[1-[1-(5-chlorothiophen-2-yl)ethylamino]-4-methylsulfanyl-1-oxobutan-2-yl]benzamide
CID 55620504
2,4-dichloro-N-[1-[2-(2,6-difluorophenyl)ethylamino]-4-methylsulfanyl-1-oxobutan-2-yl]benzamide
CID 55931426
2,4-dichloro-N-[1-[1-(2,4-dichlorophenyl)ethylamino]-4-methylsulfanyl-1-oxobutan-2-yl]benzamide
CID 55331402
2,4-dichloro-N-[1-[2-(cyclohexanecarbonylamino)ethylamino]-4-methylsulfanyl-1-oxobutan-2-yl]benzamide
CID 55855311
2,4-dichloro-N-[4-methylsulfanyl-1-(4-methylsulfanylanilino)-1-oxobutan-2-yl]benzamide
CID 55415925
2,4-dichloro-N-[1-[(3-methyl-2-morpholin-4-ylbutyl)amino]-4-methylsulfanyl-1-oxobutan-2-yl]benzamide
CID 55519192
cyanomethyl (2R)-2-[(2,4-dichlorobenzoyl)amino]-4-methylsulfanylbutanoate
CID 7982784
2,4-dichloro-N-[4-methylsulfanyl-1-oxo-1-[[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]amino]butan-2-yl]benzamide
CID 55636626

Frequently Asked Questions

What is the IUPAC name of N-[1-[(5-bromothiophen-2-yl)methylamino]-4-methylsulfanyl-1-oxobutan-2-yl]-2,4-dichlorobenzamide?
The IUPAC name of N-[1-[(5-bromothiophen-2-yl)methylamino]-4-methylsulfanyl-1-oxobutan-2-yl]-2,4-dichlorobenzamide (CID 55586216) is N-[1-[(5-bromothiophen-2-yl)methylamino]-4-methylsulfanyl-1-oxobutan-2-yl]-2,4-dichlorobenzamide.
What is the SMILES notation for N-[1-[(5-bromothiophen-2-yl)methylamino]-4-methylsulfanyl-1-oxobutan-2-yl]-2,4-dichlorobenzamide?
The canonical SMILES for N-[1-[(5-bromothiophen-2-yl)methylamino]-4-methylsulfanyl-1-oxobutan-2-yl]-2,4-dichlorobenzamide is CSCCC(NC(=O)c1ccc(Cl)cc1Cl)C(=O)NCc1ccc(Br)s1.
What is the InChIKey of N-[1-[(5-bromothiophen-2-yl)methylamino]-4-methylsulfanyl-1-oxobutan-2-yl]-2,4-dichlorobenzamide?
The InChIKey is JKZZMDHLFFGIED-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17BrCl2N2O2S2/c1-25-7-6-14(17(24)21-9-11-3-5-15(18)26-11)22-16(23)12-4-2-10(19)8-13(12)20/h2-5,8,14H,6-7,9H2,1H3,(H,21,24)(H,22,23).
What are the key properties of N-[1-[(5-bromothiophen-2-yl)methylamino]-4-methylsulfanyl-1-oxobutan-2-yl]-2,4-dichlorobenzamide?
N-[1-[(5-bromothiophen-2-yl)methylamino]-4-methylsulfanyl-1-oxobutan-2-yl]-2,4-dichlorobenzamide has a molecular weight of 496.28 g/mol, XLogP of 4.99, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[(5-bromothiophen-2-yl)methylamino]-4-methylsulfanyl-1-oxobutan-2-yl]-2,4-dichlorobenzamide is sourced from PubChem (CID 55586216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).