N-[1-(4-bromo-3-methylanilino)-4-methylsulfanyl-1-oxobutan-2-yl]cyclohexanecarboxamide

C19H27BrN2O2S — CID 15997079

IUPACN-[1-(4-bromo-3-methylanilino)-4-methylsulfanyl-1-oxobutan-2-yl]cyclohexanecarboxamide
SMILESCSCCC(NC(=O)C1CCCCC1)C(=O)Nc1ccc(Br)c(C)c1
InChIInChI=1S/C19H27BrN2O2S/c1-13-12-15(8-9-16(13)20)21-19(24)17(10-11-25-2)22-18(23)14-6-4-3-5-7-14/h8-9,12,14,17H,3-7,10-11H2,1-2H3,(H,21,24)(H,22,23)
InChIKeyQLRDXSSSCXJHFW-UHFFFAOYSA-N
MW427.41 g/mol
LogP4.51
Rot. Bonds7

About N-[1-(4-bromo-3-methylanilino)-4-methylsulfanyl-1-oxobutan-2-yl]cyclohexanecarboxamide

N-[1-(4-bromo-3-methylanilino)-4-methylsulfanyl-1-oxobutan-2-yl]cyclohexanecarboxamide (PubChem CID 15997079) has the molecular formula C19H27BrN2O2S and a molecular weight of 427.41 g/mol. Its IUPAC name is N-[1-(4-bromo-3-methylanilino)-4-methylsulfanyl-1-oxobutan-2-yl]cyclohexanecarboxamide.

Molecular Properties

Compound NameN-[1-(4-bromo-3-methylanilino)-4-methylsulfanyl-1-oxobutan-2-yl]cyclohexanecarboxamide
PubChem CID15997079
Molecular FormulaC19H27BrN2O2S
Molecular Weight427.41 g/mol
Exact Mass426.10
IUPAC NameN-[1-(4-bromo-3-methylanilino)-4-methylsulfanyl-1-oxobutan-2-yl]cyclohexanecarboxamide
SMILESCSCCC(NC(=O)C1CCCCC1)C(=O)Nc1ccc(Br)c(C)c1
InChIInChI=1S/C19H27BrN2O2S/c1-13-12-15(8-9-16(13)20)21-19(24)17(10-11-25-2)22-18(23)14-6-4-3-5-7-14/h8-9,12,14,17H,3-7,10-11H2,1-2H3,(H,21,24)(H,22,23)
InChIKeyQLRDXSSSCXJHFW-UHFFFAOYSA-N
XLogP4.51
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.41
LogP ≤ 54.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

N-(4-bromo-3-methylphenyl)cyclohexanecarboxamide
CID 766715
N-[1-(3-chloro-4-fluoroanilino)-4-methylsulfanyl-1-oxobutan-2-yl]-4-methylcyclohexane-1-carboxamide
CID 131841855
(2R)-2-(carbamoylamino)-N-(3,4-dimethylphenyl)-4-methylsulfanylbutanamide
CID 9416153
(2S)-2-(cyclohexanecarbonylamino)-4-methylsulfanylbutanoic acid
CID 40617599
[2-(4-bromo-3-methylanilino)-2-oxoethyl] (2R)-2-benzamido-4-methylsulfanylbutanoate
CID 51448622
5-bromo-N-[1-[3-methyl-4-(pyrrolidine-1-carbonyl)anilino]-4-methylsulfanyl-1-oxobutan-2-yl]thiophene-2-carboxamide
CID 68637474
(2S)-2-acetamido-N-[3-methyl-4-(2-oxopyrrolidin-1-yl)phenyl]-4-methylsulfanylbutanamide
CID 131926992
N-[1-[4-[cyclohexyl(methyl)carbamoyl]anilino]-4-methylsulfanyl-1-oxobutan-2-yl]-3-methylbenzamide
CID 55978883
(3S)-1-(benzenesulfonyl)-N-[(2S)-4-methylsulfanyl-1-oxo-1-(pyridin-4-ylamino)butan-2-yl]piperidine-3-carboxamide
CID 41009446
2-bromo-N-[1-(3-methylanilino)-4-methylsulfanyl-1-oxobutan-2-yl]benzamide
CID 43001578
N-(4-bromo-3-methylphenyl)-2-cyclopentylacetamide
CID 2679466
(2R)-2-[(3-bromo-4-methylphenyl)carbamoylamino]-4-methylsulfanylbutanoic acid
CID 104910312

Frequently Asked Questions

What is the IUPAC name of N-[1-(4-bromo-3-methylanilino)-4-methylsulfanyl-1-oxobutan-2-yl]cyclohexanecarboxamide?
The IUPAC name of N-[1-(4-bromo-3-methylanilino)-4-methylsulfanyl-1-oxobutan-2-yl]cyclohexanecarboxamide (CID 15997079) is N-[1-(4-bromo-3-methylanilino)-4-methylsulfanyl-1-oxobutan-2-yl]cyclohexanecarboxamide.
What is the SMILES notation for N-[1-(4-bromo-3-methylanilino)-4-methylsulfanyl-1-oxobutan-2-yl]cyclohexanecarboxamide?
The canonical SMILES for N-[1-(4-bromo-3-methylanilino)-4-methylsulfanyl-1-oxobutan-2-yl]cyclohexanecarboxamide is CSCCC(NC(=O)C1CCCCC1)C(=O)Nc1ccc(Br)c(C)c1.
What is the InChIKey of N-[1-(4-bromo-3-methylanilino)-4-methylsulfanyl-1-oxobutan-2-yl]cyclohexanecarboxamide?
The InChIKey is QLRDXSSSCXJHFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27BrN2O2S/c1-13-12-15(8-9-16(13)20)21-19(24)17(10-11-25-2)22-18(23)14-6-4-3-5-7-14/h8-9,12,14,17H,3-7,10-11H2,1-2H3,(H,21,24)(H,22,23).
What are the key properties of N-[1-(4-bromo-3-methylanilino)-4-methylsulfanyl-1-oxobutan-2-yl]cyclohexanecarboxamide?
N-[1-(4-bromo-3-methylanilino)-4-methylsulfanyl-1-oxobutan-2-yl]cyclohexanecarboxamide has a molecular weight of 427.41 g/mol, XLogP of 4.51, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(4-bromo-3-methylanilino)-4-methylsulfanyl-1-oxobutan-2-yl]cyclohexanecarboxamide is sourced from PubChem (CID 15997079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).