2-[4-[6-(benzenesulfonylmethyl)quinolin-4-yl]oxy-2-fluoro-3-methylphenyl]-N-(1-tert-butylpyrazol-4-yl)acetamide

C32H31FN4O4S — CID 178032350

IUPAC2-[4-[6-(benzenesulfonylmethyl)quinolin-4-yl]oxy-2-fluoro-3-methylphenyl]-N-(1-tert-butylpyrazol-4-yl)acetamide
SMILESCc1c(Oc2ccnc3ccc(CS(=O)(=O)c4ccccc4)cc23)ccc(CC(=O)Nc2cnn(C(C)(C)C)c2)c1F
InChIInChI=1S/C32H31FN4O4S/c1-21-28(13-11-23(31(21)33)17-30(38)36-24-18-35-37(19-24)32(2,3)4)41-29-14-15-34-27-12-10-22(16-26(27)29)20-42(39,40)25-8-6-5-7-9-25/h5-16,18-19H,17,20H2,1-4H3,(H,36,38)
InChIKeyZASYOLFXMVZJTC-UHFFFAOYSA-N
MW586.69 g/mol
LogP6.58
Rot. Bonds8

About 2-[4-[6-(benzenesulfonylmethyl)quinolin-4-yl]oxy-2-fluoro-3-methylphenyl]-N-(1-tert-butylpyrazol-4-yl)acetamide

2-[4-[6-(benzenesulfonylmethyl)quinolin-4-yl]oxy-2-fluoro-3-methylphenyl]-N-(1-tert-butylpyrazol-4-yl)acetamide (PubChem CID 178032350) has the molecular formula C32H31FN4O4S and a molecular weight of 586.69 g/mol. Its IUPAC name is 2-[4-[6-(benzenesulfonylmethyl)quinolin-4-yl]oxy-2-fluoro-3-methylphenyl]-N-(1-tert-butylpyrazol-4-yl)acetamide.

Molecular Properties

Compound Name2-[4-[6-(benzenesulfonylmethyl)quinolin-4-yl]oxy-2-fluoro-3-methylphenyl]-N-(1-tert-butylpyrazol-4-yl)acetamide
PubChem CID178032350
Molecular FormulaC32H31FN4O4S
Molecular Weight586.69 g/mol
Exact Mass586.21
IUPAC Name2-[4-[6-(benzenesulfonylmethyl)quinolin-4-yl]oxy-2-fluoro-3-methylphenyl]-N-(1-tert-butylpyrazol-4-yl)acetamide
SMILESCc1c(Oc2ccnc3ccc(CS(=O)(=O)c4ccccc4)cc23)ccc(CC(=O)Nc2cnn(C(C)(C)C)c2)c1F
InChIInChI=1S/C32H31FN4O4S/c1-21-28(13-11-23(31(21)33)17-30(38)36-24-18-35-37(19-24)32(2,3)4)41-29-14-15-34-27-12-10-22(16-26(27)29)20-42(39,40)25-8-6-5-7-9-25/h5-16,18-19H,17,20H2,1-4H3,(H,36,38)
InChIKeyZASYOLFXMVZJTC-UHFFFAOYSA-N
XLogP6.58
TPSA103.18 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500586.69
LogP ≤ 56.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

4-[4-[2-[(1-tert-butylpyrazol-4-yl)amino]-2-oxoethyl]-3-fluoro-2-methylphenoxy]quinoline-6-carboxylic acid
CID 174373726
4-[4-[2-[(1-tert-butylpyrazol-4-yl)amino]-2-oxoethyl]-3-fluoro-2-methylphenoxy]-N-ethylquinoline-6-carboxamide
CID 171645503
2-[4-(6-benzylsulfonylquinolin-4-yl)oxy-3-fluoro-5-methylphenyl]-N-(1-tert-butylpyrazol-4-yl)acetamide
CID 178032101
N-(1-tert-butylpyrazol-4-yl)-2-[2-fluoro-3-methyl-4-[6-(oxolan-3-ylsulfonyl)quinolin-4-yl]oxyphenyl]acetamide
CID 171645964
N-(1-tert-butylpyrazol-4-yl)-2-[2-fluoro-4-[6-(3-fluoroazetidine-1-carbonyl)quinolin-4-yl]oxy-3-methylphenyl]acetamide
CID 171646170
4-[4-[2-[(1-tert-butylpyrazol-4-yl)amino]-2-oxoethyl]-3-fluoro-2-methylphenoxy]-N-(oxetan-3-yl)quinoline-6-carboxamide
CID 171646063
N-(1-tert-butylpyrazol-4-yl)-2-[2-fluoro-4-[6-(4-hydroxypiperidine-1-carbonyl)quinolin-4-yl]oxy-3-methylphenyl]acetamide
CID 171645496
N-(1-tert-butylpyrazol-4-yl)-2-[3-fluoro-5-methyl-4-[6-(pyrimidin-2-ylmethylsulfonyl)quinolin-4-yl]oxyphenyl]acetamide
CID 178032309
N-(1-tert-butylpyrazol-4-yl)-2-[4-[6-(difluoromethylsulfonyl)quinolin-4-yl]oxy-3-methylphenyl]acetamide
CID 178032102
N-(1-tert-butylpyrazol-4-yl)-2-[2,5-dimethyl-4-(6-methylsulfonylquinolin-4-yl)oxyphenyl]acetamide
CID 171646024
2-[3-methyl-4-(6-methylsulfonylquinolin-4-yl)oxyphenyl]-N-[1-(1,1,1-trifluoro-2-methylpropan-2-yl)pyrazol-4-yl]acetamide
CID 178032432
N-(1-tert-butylpyrazol-4-yl)-2-[2-fluoro-4-[6-(methylsulfonimidoyl)quinolin-4-yl]oxyphenyl]acetamide
CID 171645903

Frequently Asked Questions

What is the IUPAC name of 2-[4-[6-(benzenesulfonylmethyl)quinolin-4-yl]oxy-2-fluoro-3-methylphenyl]-N-(1-tert-butylpyrazol-4-yl)acetamide?
The IUPAC name of 2-[4-[6-(benzenesulfonylmethyl)quinolin-4-yl]oxy-2-fluoro-3-methylphenyl]-N-(1-tert-butylpyrazol-4-yl)acetamide (CID 178032350) is 2-[4-[6-(benzenesulfonylmethyl)quinolin-4-yl]oxy-2-fluoro-3-methylphenyl]-N-(1-tert-butylpyrazol-4-yl)acetamide.
What is the SMILES notation for 2-[4-[6-(benzenesulfonylmethyl)quinolin-4-yl]oxy-2-fluoro-3-methylphenyl]-N-(1-tert-butylpyrazol-4-yl)acetamide?
The canonical SMILES for 2-[4-[6-(benzenesulfonylmethyl)quinolin-4-yl]oxy-2-fluoro-3-methylphenyl]-N-(1-tert-butylpyrazol-4-yl)acetamide is Cc1c(Oc2ccnc3ccc(CS(=O)(=O)c4ccccc4)cc23)ccc(CC(=O)Nc2cnn(C(C)(C)C)c2)c1F.
What is the InChIKey of 2-[4-[6-(benzenesulfonylmethyl)quinolin-4-yl]oxy-2-fluoro-3-methylphenyl]-N-(1-tert-butylpyrazol-4-yl)acetamide?
The InChIKey is ZASYOLFXMVZJTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H31FN4O4S/c1-21-28(13-11-23(31(21)33)17-30(38)36-24-18-35-37(19-24)32(2,3)4)41-29-14-15-34-27-12-10-22(16-26(27)29)20-42(39,40)25-8-6-5-7-9-25/h5-16,18-19H,17,20H2,1-4H3,(H,36,38).
What are the key properties of 2-[4-[6-(benzenesulfonylmethyl)quinolin-4-yl]oxy-2-fluoro-3-methylphenyl]-N-(1-tert-butylpyrazol-4-yl)acetamide?
2-[4-[6-(benzenesulfonylmethyl)quinolin-4-yl]oxy-2-fluoro-3-methylphenyl]-N-(1-tert-butylpyrazol-4-yl)acetamide has a molecular weight of 586.69 g/mol, XLogP of 6.58, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[6-(benzenesulfonylmethyl)quinolin-4-yl]oxy-2-fluoro-3-methylphenyl]-N-(1-tert-butylpyrazol-4-yl)acetamide is sourced from PubChem (CID 178032350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).