[4-[(3-acetyl-6-bromoquinolin-4-yl)amino]cyclohexyl]methyl methanesulfonate

C19H23BrN2O4S — CID 86692853

IUPAC[4-[(3-acetyl-6-bromoquinolin-4-yl)amino]cyclohexyl]methyl methanesulfonate
SMILESCC(=O)c1cnc2ccc(Br)cc2c1NC1CCC(COS(C)(=O)=O)CC1
InChIInChI=1S/C19H23BrN2O4S/c1-12(23)17-10-21-18-8-5-14(20)9-16(18)19(17)22-15-6-3-13(4-7-15)11-26-27(2,24)25/h5,8-10,13,15H,3-4,6-7,11H2,1-2H3,(H,21,22)
InChIKeyBPNOVGAAYCTZOK-UHFFFAOYSA-N
MW455.37 g/mol
LogP4.15
Rot. Bonds6

About [4-[(3-acetyl-6-bromoquinolin-4-yl)amino]cyclohexyl]methyl methanesulfonate

[4-[(3-acetyl-6-bromoquinolin-4-yl)amino]cyclohexyl]methyl methanesulfonate (PubChem CID 86692853) has the molecular formula C19H23BrN2O4S and a molecular weight of 455.37 g/mol. Its IUPAC name is [4-[(3-acetyl-6-bromoquinolin-4-yl)amino]cyclohexyl]methyl methanesulfonate.

Molecular Properties

Compound Name[4-[(3-acetyl-6-bromoquinolin-4-yl)amino]cyclohexyl]methyl methanesulfonate
PubChem CID86692853
Molecular FormulaC19H23BrN2O4S
Molecular Weight455.37 g/mol
Exact Mass454.06
IUPAC Name[4-[(3-acetyl-6-bromoquinolin-4-yl)amino]cyclohexyl]methyl methanesulfonate
SMILESCC(=O)c1cnc2ccc(Br)cc2c1NC1CCC(COS(C)(=O)=O)CC1
InChIInChI=1S/C19H23BrN2O4S/c1-12(23)17-10-21-18-8-5-14(20)9-16(18)19(17)22-15-6-3-13(4-7-15)11-26-27(2,24)25/h5,8-10,13,15H,3-4,6-7,11H2,1-2H3,(H,21,22)
InChIKeyBPNOVGAAYCTZOK-UHFFFAOYSA-N
XLogP4.15
TPSA85.36 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.37
LogP ≤ 54.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [4-[(3-acetyl-6-bromoquinolin-4-yl)amino]cyclohexyl]methyl methanesulfonate?
The IUPAC name of [4-[(3-acetyl-6-bromoquinolin-4-yl)amino]cyclohexyl]methyl methanesulfonate (CID 86692853) is [4-[(3-acetyl-6-bromoquinolin-4-yl)amino]cyclohexyl]methyl methanesulfonate.
What is the SMILES notation for [4-[(3-acetyl-6-bromoquinolin-4-yl)amino]cyclohexyl]methyl methanesulfonate?
The canonical SMILES for [4-[(3-acetyl-6-bromoquinolin-4-yl)amino]cyclohexyl]methyl methanesulfonate is CC(=O)c1cnc2ccc(Br)cc2c1NC1CCC(COS(C)(=O)=O)CC1.
What is the InChIKey of [4-[(3-acetyl-6-bromoquinolin-4-yl)amino]cyclohexyl]methyl methanesulfonate?
The InChIKey is BPNOVGAAYCTZOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23BrN2O4S/c1-12(23)17-10-21-18-8-5-14(20)9-16(18)19(17)22-15-6-3-13(4-7-15)11-26-27(2,24)25/h5,8-10,13,15H,3-4,6-7,11H2,1-2H3,(H,21,22).
What are the key properties of [4-[(3-acetyl-6-bromoquinolin-4-yl)amino]cyclohexyl]methyl methanesulfonate?
[4-[(3-acetyl-6-bromoquinolin-4-yl)amino]cyclohexyl]methyl methanesulfonate has a molecular weight of 455.37 g/mol, XLogP of 4.15, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(3-acetyl-6-bromoquinolin-4-yl)amino]cyclohexyl]methyl methanesulfonate is sourced from PubChem (CID 86692853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).