N-[2-bromo-4-(pyridin-4-ylmethyl)phenyl]-3-[6-(1-methylsulfonylpropan-2-yl)quinolin-8-yl]benzamide

C32H28BrN3O3S — CID 68891841

IUPACN-[2-bromo-4-(pyridin-4-ylmethyl)phenyl]-3-[6-(1-methylsulfonylpropan-2-yl)quinolin-8-yl]benzamide
SMILESCC(CS(C)(=O)=O)c1cc(-c2cccc(C(=O)Nc3ccc(Cc4ccncc4)cc3Br)c2)c2ncccc2c1
InChIInChI=1S/C32H28BrN3O3S/c1-21(20-40(2,38)39)27-18-25-7-4-12-35-31(25)28(19-27)24-5-3-6-26(17-24)32(37)36-30-9-8-23(16-29(30)33)15-22-10-13-34-14-11-22/h3-14,16-19,21H,15,20H2,1-2H3,(H,36,37)
InChIKeyOLHXTXDPMVWIKH-UHFFFAOYSA-N
MW614.57 g/mol
LogP7.05
Rot. Bonds8

About N-[2-bromo-4-(pyridin-4-ylmethyl)phenyl]-3-[6-(1-methylsulfonylpropan-2-yl)quinolin-8-yl]benzamide

N-[2-bromo-4-(pyridin-4-ylmethyl)phenyl]-3-[6-(1-methylsulfonylpropan-2-yl)quinolin-8-yl]benzamide (PubChem CID 68891841) has the molecular formula C32H28BrN3O3S and a molecular weight of 614.57 g/mol. Its IUPAC name is N-[2-bromo-4-(pyridin-4-ylmethyl)phenyl]-3-[6-(1-methylsulfonylpropan-2-yl)quinolin-8-yl]benzamide.

Molecular Properties

Compound NameN-[2-bromo-4-(pyridin-4-ylmethyl)phenyl]-3-[6-(1-methylsulfonylpropan-2-yl)quinolin-8-yl]benzamide
PubChem CID68891841
Molecular FormulaC32H28BrN3O3S
Molecular Weight614.57 g/mol
Exact Mass613.10
IUPAC NameN-[2-bromo-4-(pyridin-4-ylmethyl)phenyl]-3-[6-(1-methylsulfonylpropan-2-yl)quinolin-8-yl]benzamide
SMILESCC(CS(C)(=O)=O)c1cc(-c2cccc(C(=O)Nc3ccc(Cc4ccncc4)cc3Br)c2)c2ncccc2c1
InChIInChI=1S/C32H28BrN3O3S/c1-21(20-40(2,38)39)27-18-25-7-4-12-35-31(25)28(19-27)24-5-3-6-26(17-24)32(37)36-30-9-8-23(16-29(30)33)15-22-10-13-34-14-11-22/h3-14,16-19,21H,15,20H2,1-2H3,(H,36,37)
InChIKeyOLHXTXDPMVWIKH-UHFFFAOYSA-N
XLogP7.05
TPSA89.02 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500614.57
LogP ≤ 57.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3-(6-(2-(methylsulfonyl)propan-2-yl)quinolin-8-yl)-N-(pyridin-4-yl)benzamide
CID 21865580
N-(4-(methylsulfonyl)phenyl)-3-(6-(2-(methylsulfonyl)propan-2-yl)quinolin-8-yl)benzamide
CID 21865627
6-bromo-2-(pyridin-3-yl)-N-(4-sulfamoylbenzyl)quinoline-4-carboxamide
CID 1256976
6-bromo-N-[2-(methylthio)phenyl]-2-(3-pyridinyl)-4-quinolinecarboxamide
CID 1261749
6-bromo-N-[4-(methylsulfamoyl)phenyl]-2-(pyridin-3-yl)quinoline-4-carboxamide
CID 1261827
6-Bromo-N-(naphthalen-2-yl)-2-(pyridin-4-yl)quinoline-4-carboxamide
CID 25179906
4-(methylsulfonyl)-N-(3-(6-(2-(methylsulfonyl)propan-2-yl)quinolin-8-yl)phenyl)benzamide
CID 44410864
3-(6-(2-(Methylsulfonyl)propan-2-yl)quinolin-8-yl)benzamide
CID 44410882
3-(6-(2-(methylsulfonyl)propan-2-yl)quinolin-8-yl)-N-phenylbenzamide
CID 44410914
4-(2-Ethylbutylamino)-6-[6-(methylsulfonylmethyl)-3-pyridinyl]quinoline-3-carboxamide
CID 155552042
{(2R,4S)-2-(3,5-Dibromo-benzyl)-4-[(quinolin-4-ylmethyl)-amino]-piperidin-1-yl}-(3,5-dimethyl-phenyl)-methanone
CID 44333682
6-Bromo-N-(naphthalen-2-yl)-2-(pyridin-3-yl)quinoline-4-carboxamide
CID 25180096

Frequently Asked Questions

What is the IUPAC name of N-[2-bromo-4-(pyridin-4-ylmethyl)phenyl]-3-[6-(1-methylsulfonylpropan-2-yl)quinolin-8-yl]benzamide?
The IUPAC name of N-[2-bromo-4-(pyridin-4-ylmethyl)phenyl]-3-[6-(1-methylsulfonylpropan-2-yl)quinolin-8-yl]benzamide (CID 68891841) is N-[2-bromo-4-(pyridin-4-ylmethyl)phenyl]-3-[6-(1-methylsulfonylpropan-2-yl)quinolin-8-yl]benzamide.
What is the SMILES notation for N-[2-bromo-4-(pyridin-4-ylmethyl)phenyl]-3-[6-(1-methylsulfonylpropan-2-yl)quinolin-8-yl]benzamide?
The canonical SMILES for N-[2-bromo-4-(pyridin-4-ylmethyl)phenyl]-3-[6-(1-methylsulfonylpropan-2-yl)quinolin-8-yl]benzamide is CC(CS(C)(=O)=O)c1cc(-c2cccc(C(=O)Nc3ccc(Cc4ccncc4)cc3Br)c2)c2ncccc2c1.
What is the InChIKey of N-[2-bromo-4-(pyridin-4-ylmethyl)phenyl]-3-[6-(1-methylsulfonylpropan-2-yl)quinolin-8-yl]benzamide?
The InChIKey is OLHXTXDPMVWIKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H28BrN3O3S/c1-21(20-40(2,38)39)27-18-25-7-4-12-35-31(25)28(19-27)24-5-3-6-26(17-24)32(37)36-30-9-8-23(16-29(30)33)15-22-10-13-34-14-11-22/h3-14,16-19,21H,15,20H2,1-2H3,(H,36,37).
What are the key properties of N-[2-bromo-4-(pyridin-4-ylmethyl)phenyl]-3-[6-(1-methylsulfonylpropan-2-yl)quinolin-8-yl]benzamide?
N-[2-bromo-4-(pyridin-4-ylmethyl)phenyl]-3-[6-(1-methylsulfonylpropan-2-yl)quinolin-8-yl]benzamide has a molecular weight of 614.57 g/mol, XLogP of 7.05, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-bromo-4-(pyridin-4-ylmethyl)phenyl]-3-[6-(1-methylsulfonylpropan-2-yl)quinolin-8-yl]benzamide is sourced from PubChem (CID 68891841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).