N-[2-bromo-4-[(1-oxidopyridin-1-ium-4-yl)methyl]phenyl]-3-[6-(2-methylsulfonylpropan-2-yl)quinolin-8-yl]benzamide

C32H28BrN3O4S — CID 58759780

IUPACN-[2-bromo-4-[(1-oxidopyridin-1-ium-4-yl)methyl]phenyl]-3-[6-(2-methylsulfonylpropan-2-yl)quinolin-8-yl]benzamide
SMILESCC(C)(c1cc(-c2cccc(C(=O)Nc3ccc(Cc4cc[n+]([O-])cc4)cc3Br)c2)c2ncccc2c1)S(C)(=O)=O
InChIInChI=1S/C32H28BrN3O4S/c1-32(2,41(3,39)40)26-19-24-8-5-13-34-30(24)27(20-26)23-6-4-7-25(18-23)31(37)35-29-10-9-22(17-28(29)33)16-21-11-14-36(38)15-12-21/h4-15,17-20H,16H2,1-3H3,(H,35,37)
InChIKeyRLCUWBZXSDKULF-UHFFFAOYSA-N
MW630.56 g/mol
LogP6.42
Rot. Bonds7

About N-[2-bromo-4-[(1-oxidopyridin-1-ium-4-yl)methyl]phenyl]-3-[6-(2-methylsulfonylpropan-2-yl)quinolin-8-yl]benzamide

N-[2-bromo-4-[(1-oxidopyridin-1-ium-4-yl)methyl]phenyl]-3-[6-(2-methylsulfonylpropan-2-yl)quinolin-8-yl]benzamide (PubChem CID 58759780) has the molecular formula C32H28BrN3O4S and a molecular weight of 630.56 g/mol. Its IUPAC name is N-[2-bromo-4-[(1-oxidopyridin-1-ium-4-yl)methyl]phenyl]-3-[6-(2-methylsulfonylpropan-2-yl)quinolin-8-yl]benzamide.

Molecular Properties

Compound NameN-[2-bromo-4-[(1-oxidopyridin-1-ium-4-yl)methyl]phenyl]-3-[6-(2-methylsulfonylpropan-2-yl)quinolin-8-yl]benzamide
PubChem CID58759780
Molecular FormulaC32H28BrN3O4S
Molecular Weight630.56 g/mol
Exact Mass629.10
IUPAC NameN-[2-bromo-4-[(1-oxidopyridin-1-ium-4-yl)methyl]phenyl]-3-[6-(2-methylsulfonylpropan-2-yl)quinolin-8-yl]benzamide
SMILESCC(C)(c1cc(-c2cccc(C(=O)Nc3ccc(Cc4cc[n+]([O-])cc4)cc3Br)c2)c2ncccc2c1)S(C)(=O)=O
InChIInChI=1S/C32H28BrN3O4S/c1-32(2,41(3,39)40)26-19-24-8-5-13-34-30(24)27(20-26)23-6-4-7-25(18-23)31(37)35-29-10-9-22(17-28(29)33)16-21-11-14-36(38)15-12-21/h4-15,17-20H,16H2,1-3H3,(H,35,37)
InChIKeyRLCUWBZXSDKULF-UHFFFAOYSA-N
XLogP6.42
TPSA103.07 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500630.56
LogP ≤ 56.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N_oxide', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze N-[2-bromo-4-[(1-oxidopyridin-1-ium-4-yl)methyl]phenyl]-3-[6-(2-methylsulfonylpropan-2-yl)quinolin-8-yl]benzamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[2-bromo-4-[(1-oxidopyridin-1-ium-4-yl)methyl]phenyl]-3-[6-(2-methylsulfonylpropan-2-yl)quinolin-8-yl]benzamide?
The IUPAC name of N-[2-bromo-4-[(1-oxidopyridin-1-ium-4-yl)methyl]phenyl]-3-[6-(2-methylsulfonylpropan-2-yl)quinolin-8-yl]benzamide (CID 58759780) is N-[2-bromo-4-[(1-oxidopyridin-1-ium-4-yl)methyl]phenyl]-3-[6-(2-methylsulfonylpropan-2-yl)quinolin-8-yl]benzamide.
What is the SMILES notation for N-[2-bromo-4-[(1-oxidopyridin-1-ium-4-yl)methyl]phenyl]-3-[6-(2-methylsulfonylpropan-2-yl)quinolin-8-yl]benzamide?
The canonical SMILES for N-[2-bromo-4-[(1-oxidopyridin-1-ium-4-yl)methyl]phenyl]-3-[6-(2-methylsulfonylpropan-2-yl)quinolin-8-yl]benzamide is CC(C)(c1cc(-c2cccc(C(=O)Nc3ccc(Cc4cc[n+]([O-])cc4)cc3Br)c2)c2ncccc2c1)S(C)(=O)=O.
What is the InChIKey of N-[2-bromo-4-[(1-oxidopyridin-1-ium-4-yl)methyl]phenyl]-3-[6-(2-methylsulfonylpropan-2-yl)quinolin-8-yl]benzamide?
The InChIKey is RLCUWBZXSDKULF-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H28BrN3O4S/c1-32(2,41(3,39)40)26-19-24-8-5-13-34-30(24)27(20-26)23-6-4-7-25(18-23)31(37)35-29-10-9-22(17-28(29)33)16-21-11-14-36(38)15-12-21/h4-15,17-20H,16H2,1-3H3,(H,35,37).
What are the key properties of N-[2-bromo-4-[(1-oxidopyridin-1-ium-4-yl)methyl]phenyl]-3-[6-(2-methylsulfonylpropan-2-yl)quinolin-8-yl]benzamide?
N-[2-bromo-4-[(1-oxidopyridin-1-ium-4-yl)methyl]phenyl]-3-[6-(2-methylsulfonylpropan-2-yl)quinolin-8-yl]benzamide has a molecular weight of 630.56 g/mol, XLogP of 6.42, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-bromo-4-[(1-oxidopyridin-1-ium-4-yl)methyl]phenyl]-3-[6-(2-methylsulfonylpropan-2-yl)quinolin-8-yl]benzamide is sourced from PubChem (CID 58759780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).