2-bromo-N-[1-(cyclohexylmethylamino)-4-methylsulfanyl-1-oxobutan-2-yl]benzamide

C19H27BrN2O2S — CID 4883335

IUPAC2-bromo-N-[1-(cyclohexylmethylamino)-4-methylsulfanyl-1-oxobutan-2-yl]benzamide
SMILESCSCCC(NC(=O)c1ccccc1Br)C(=O)NCC1CCCCC1
InChIInChI=1S/C19H27BrN2O2S/c1-25-12-11-17(19(24)21-13-14-7-3-2-4-8-14)22-18(23)15-9-5-6-10-16(15)20/h5-6,9-10,14,17H,2-4,7-8,11-13H2,1H3,(H,21,24)(H,22,23)
InChIKeyNPYCZKDKBANKQD-UHFFFAOYSA-N
MW427.41 g/mol
LogP4.00
Rot. Bonds8

About 2-bromo-N-[1-(cyclohexylmethylamino)-4-methylsulfanyl-1-oxobutan-2-yl]benzamide

2-bromo-N-[1-(cyclohexylmethylamino)-4-methylsulfanyl-1-oxobutan-2-yl]benzamide (PubChem CID 4883335) has the molecular formula C19H27BrN2O2S and a molecular weight of 427.41 g/mol. Its IUPAC name is 2-bromo-N-[1-(cyclohexylmethylamino)-4-methylsulfanyl-1-oxobutan-2-yl]benzamide.

Molecular Properties

Compound Name2-bromo-N-[1-(cyclohexylmethylamino)-4-methylsulfanyl-1-oxobutan-2-yl]benzamide
PubChem CID4883335
Molecular FormulaC19H27BrN2O2S
Molecular Weight427.41 g/mol
Exact Mass426.10
IUPAC Name2-bromo-N-[1-(cyclohexylmethylamino)-4-methylsulfanyl-1-oxobutan-2-yl]benzamide
SMILESCSCCC(NC(=O)c1ccccc1Br)C(=O)NCC1CCCCC1
InChIInChI=1S/C19H27BrN2O2S/c1-25-12-11-17(19(24)21-13-14-7-3-2-4-8-14)22-18(23)15-9-5-6-10-16(15)20/h5-6,9-10,14,17H,2-4,7-8,11-13H2,1H3,(H,21,24)(H,22,23)
InChIKeyNPYCZKDKBANKQD-UHFFFAOYSA-N
XLogP4.00
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.41
LogP ≤ 54.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-bromo-N-[1-(cyclohexylmethylamino)-4-methylsulfanyl-1-oxobutan-2-yl]benzamide?
The IUPAC name of 2-bromo-N-[1-(cyclohexylmethylamino)-4-methylsulfanyl-1-oxobutan-2-yl]benzamide (CID 4883335) is 2-bromo-N-[1-(cyclohexylmethylamino)-4-methylsulfanyl-1-oxobutan-2-yl]benzamide.
What is the SMILES notation for 2-bromo-N-[1-(cyclohexylmethylamino)-4-methylsulfanyl-1-oxobutan-2-yl]benzamide?
The canonical SMILES for 2-bromo-N-[1-(cyclohexylmethylamino)-4-methylsulfanyl-1-oxobutan-2-yl]benzamide is CSCCC(NC(=O)c1ccccc1Br)C(=O)NCC1CCCCC1.
What is the InChIKey of 2-bromo-N-[1-(cyclohexylmethylamino)-4-methylsulfanyl-1-oxobutan-2-yl]benzamide?
The InChIKey is NPYCZKDKBANKQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27BrN2O2S/c1-25-12-11-17(19(24)21-13-14-7-3-2-4-8-14)22-18(23)15-9-5-6-10-16(15)20/h5-6,9-10,14,17H,2-4,7-8,11-13H2,1H3,(H,21,24)(H,22,23).
What are the key properties of 2-bromo-N-[1-(cyclohexylmethylamino)-4-methylsulfanyl-1-oxobutan-2-yl]benzamide?
2-bromo-N-[1-(cyclohexylmethylamino)-4-methylsulfanyl-1-oxobutan-2-yl]benzamide has a molecular weight of 427.41 g/mol, XLogP of 4.00, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-N-[1-(cyclohexylmethylamino)-4-methylsulfanyl-1-oxobutan-2-yl]benzamide is sourced from PubChem (CID 4883335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).