6-bromo-8-chloro-N-[(1-methylsulfinylcyclobutyl)methyl]-4-oxo-1H-quinoline-3-carboxamide

C16H16BrClN2O3S — CID 167837696

IUPAC6-bromo-8-chloro-N-[(1-methylsulfinylcyclobutyl)methyl]-4-oxo-1H-quinoline-3-carboxamide
SMILESCS(=O)C1(CNC(=O)c2c[nH]c3c(Cl)cc(Br)cc3c2=O)CCC1
InChIInChI=1S/C16H16BrClN2O3S/c1-24(23)16(3-2-4-16)8-20-15(22)11-7-19-13-10(14(11)21)5-9(17)6-12(13)18/h5-7H,2-4,8H2,1H3,(H,19,21)(H,20,22)
InChIKeyKSDYSQFRJTZKPN-UHFFFAOYSA-N
MW431.74 g/mol
LogP2.97
Rot. Bonds4

About 6-bromo-8-chloro-N-[(1-methylsulfinylcyclobutyl)methyl]-4-oxo-1H-quinoline-3-carboxamide

6-bromo-8-chloro-N-[(1-methylsulfinylcyclobutyl)methyl]-4-oxo-1H-quinoline-3-carboxamide (PubChem CID 167837696) has the molecular formula C16H16BrClN2O3S and a molecular weight of 431.74 g/mol. Its IUPAC name is 6-bromo-8-chloro-N-[(1-methylsulfinylcyclobutyl)methyl]-4-oxo-1H-quinoline-3-carboxamide.

Molecular Properties

Compound Name6-bromo-8-chloro-N-[(1-methylsulfinylcyclobutyl)methyl]-4-oxo-1H-quinoline-3-carboxamide
PubChem CID167837696
Molecular FormulaC16H16BrClN2O3S
Molecular Weight431.74 g/mol
Exact Mass429.98
IUPAC Name6-bromo-8-chloro-N-[(1-methylsulfinylcyclobutyl)methyl]-4-oxo-1H-quinoline-3-carboxamide
SMILESCS(=O)C1(CNC(=O)c2c[nH]c3c(Cl)cc(Br)cc3c2=O)CCC1
InChIInChI=1S/C16H16BrClN2O3S/c1-24(23)16(3-2-4-16)8-20-15(22)11-7-19-13-10(14(11)21)5-9(17)6-12(13)18/h5-7H,2-4,8H2,1H3,(H,19,21)(H,20,22)
InChIKeyKSDYSQFRJTZKPN-UHFFFAOYSA-N
XLogP2.97
TPSA79.03 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.74
LogP ≤ 52.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 6-bromo-8-chloro-N-[(1-methylsulfinylcyclobutyl)methyl]-4-oxo-1H-quinoline-3-carboxamide?
The IUPAC name of 6-bromo-8-chloro-N-[(1-methylsulfinylcyclobutyl)methyl]-4-oxo-1H-quinoline-3-carboxamide (CID 167837696) is 6-bromo-8-chloro-N-[(1-methylsulfinylcyclobutyl)methyl]-4-oxo-1H-quinoline-3-carboxamide.
What is the SMILES notation for 6-bromo-8-chloro-N-[(1-methylsulfinylcyclobutyl)methyl]-4-oxo-1H-quinoline-3-carboxamide?
The canonical SMILES for 6-bromo-8-chloro-N-[(1-methylsulfinylcyclobutyl)methyl]-4-oxo-1H-quinoline-3-carboxamide is CS(=O)C1(CNC(=O)c2c[nH]c3c(Cl)cc(Br)cc3c2=O)CCC1.
What is the InChIKey of 6-bromo-8-chloro-N-[(1-methylsulfinylcyclobutyl)methyl]-4-oxo-1H-quinoline-3-carboxamide?
The InChIKey is KSDYSQFRJTZKPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16BrClN2O3S/c1-24(23)16(3-2-4-16)8-20-15(22)11-7-19-13-10(14(11)21)5-9(17)6-12(13)18/h5-7H,2-4,8H2,1H3,(H,19,21)(H,20,22).
What are the key properties of 6-bromo-8-chloro-N-[(1-methylsulfinylcyclobutyl)methyl]-4-oxo-1H-quinoline-3-carboxamide?
6-bromo-8-chloro-N-[(1-methylsulfinylcyclobutyl)methyl]-4-oxo-1H-quinoline-3-carboxamide has a molecular weight of 431.74 g/mol, XLogP of 2.97, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-8-chloro-N-[(1-methylsulfinylcyclobutyl)methyl]-4-oxo-1H-quinoline-3-carboxamide is sourced from PubChem (CID 167837696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).