benzyl 2-[[6-(benzenesulfonyl)-3-phenylmethoxyquinoline-2-carbonyl]amino]acetate

C32H26N2O6S — CID 19692238

IUPACbenzyl 2-[[6-(benzenesulfonyl)-3-phenylmethoxyquinoline-2-carbonyl]amino]acetate
SMILESO=C(CNC(=O)c1nc2ccc(S(=O)(=O)c3ccccc3)cc2cc1OCc1ccccc1)OCc1ccccc1
InChIInChI=1S/C32H26N2O6S/c35-30(40-22-24-12-6-2-7-13-24)20-33-32(36)31-29(39-21-23-10-4-1-5-11-23)19-25-18-27(16-17-28(25)34-31)41(37,38)26-14-8-3-9-15-26/h1-19H,20-22H2,(H,33,36)
InChIKeyQPTJNXRRTNASEL-UHFFFAOYSA-N
MW566.64 g/mol
LogP5.12
Rot. Bonds10

About benzyl 2-[[6-(benzenesulfonyl)-3-phenylmethoxyquinoline-2-carbonyl]amino]acetate

benzyl 2-[[6-(benzenesulfonyl)-3-phenylmethoxyquinoline-2-carbonyl]amino]acetate (PubChem CID 19692238) has the molecular formula C32H26N2O6S and a molecular weight of 566.64 g/mol. Its IUPAC name is benzyl 2-[[6-(benzenesulfonyl)-3-phenylmethoxyquinoline-2-carbonyl]amino]acetate.

Molecular Properties

Compound Namebenzyl 2-[[6-(benzenesulfonyl)-3-phenylmethoxyquinoline-2-carbonyl]amino]acetate
PubChem CID19692238
Molecular FormulaC32H26N2O6S
Molecular Weight566.64 g/mol
Exact Mass566.15
IUPAC Namebenzyl 2-[[6-(benzenesulfonyl)-3-phenylmethoxyquinoline-2-carbonyl]amino]acetate
SMILESO=C(CNC(=O)c1nc2ccc(S(=O)(=O)c3ccccc3)cc2cc1OCc1ccccc1)OCc1ccccc1
InChIInChI=1S/C32H26N2O6S/c35-30(40-22-24-12-6-2-7-13-24)20-33-32(36)31-29(39-21-23-10-4-1-5-11-23)19-25-18-27(16-17-28(25)34-31)41(37,38)26-14-8-3-9-15-26/h1-19H,20-22H2,(H,33,36)
InChIKeyQPTJNXRRTNASEL-UHFFFAOYSA-N
XLogP5.12
TPSA111.66 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500566.64
LogP ≤ 55.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

benzyl 2-[[6-(3-methoxyphenoxy)-3-phenylmethoxyquinoline-2-carbonyl]amino]acetate
CID 19692176
2-[[6-(benzenesulfonyl)-3-hydroxyquinoline-2-carbonyl]amino]acetic acid
CID 19692194
2-[(6-methoxy-3-phenylmethoxyquinoline-2-carbonyl)amino]acetic acid
CID 19692181
benzyl 2-[(3-aminopyrazine-2-carbonyl)amino]acetate
CID 16579660
1-(3-phenylmethoxy-6-propan-2-yloxyquinolin-2-yl)ethanone
CID 22446096
6-phenoxy-3-phenylmethoxyquinoline-2-carboxylic acid
CID 19692180
1-(6-methoxy-3-phenylmethoxyquinolin-2-yl)ethanone
CID 19692233
ethyl 2-[(2-methyl-5-phenylmethoxypyrimidine-4-carbonyl)amino]acetate
CID 163659293
benzyl 2-benzamidoacetate;ethane
CID 142836612
benzyl 2-[[3-[methyl(propan-2-yl)sulfamoyl]benzoyl]amino]acetate
CID 26878123
(4-benzylsulfonylphenyl)methyl 2-[(2-benzamidoacetyl)amino]acetate
CID 2960892
benzyl 2-[(2-phenylacetyl)amino]acetate
CID 2168453

Frequently Asked Questions

What is the IUPAC name of benzyl 2-[[6-(benzenesulfonyl)-3-phenylmethoxyquinoline-2-carbonyl]amino]acetate?
The IUPAC name of benzyl 2-[[6-(benzenesulfonyl)-3-phenylmethoxyquinoline-2-carbonyl]amino]acetate (CID 19692238) is benzyl 2-[[6-(benzenesulfonyl)-3-phenylmethoxyquinoline-2-carbonyl]amino]acetate.
What is the SMILES notation for benzyl 2-[[6-(benzenesulfonyl)-3-phenylmethoxyquinoline-2-carbonyl]amino]acetate?
The canonical SMILES for benzyl 2-[[6-(benzenesulfonyl)-3-phenylmethoxyquinoline-2-carbonyl]amino]acetate is O=C(CNC(=O)c1nc2ccc(S(=O)(=O)c3ccccc3)cc2cc1OCc1ccccc1)OCc1ccccc1.
What is the InChIKey of benzyl 2-[[6-(benzenesulfonyl)-3-phenylmethoxyquinoline-2-carbonyl]amino]acetate?
The InChIKey is QPTJNXRRTNASEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H26N2O6S/c35-30(40-22-24-12-6-2-7-13-24)20-33-32(36)31-29(39-21-23-10-4-1-5-11-23)19-25-18-27(16-17-28(25)34-31)41(37,38)26-14-8-3-9-15-26/h1-19H,20-22H2,(H,33,36).
What are the key properties of benzyl 2-[[6-(benzenesulfonyl)-3-phenylmethoxyquinoline-2-carbonyl]amino]acetate?
benzyl 2-[[6-(benzenesulfonyl)-3-phenylmethoxyquinoline-2-carbonyl]amino]acetate has a molecular weight of 566.64 g/mol, XLogP of 5.12, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 2-[[6-(benzenesulfonyl)-3-phenylmethoxyquinoline-2-carbonyl]amino]acetate is sourced from PubChem (CID 19692238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).