ethyl 2-[[5-[[4-[2-[(2-chloro-5-methoxybenzoyl)amino]ethyl]phenyl]sulfonylcarbamoyl]-3-methoxypyridine-2-carbonyl]amino]acetate

C28H29ClN4O9S — CID 19960368

IUPACethyl 2-[[5-[[4-[2-[(2-chloro-5-methoxybenzoyl)amino]ethyl]phenyl]sulfonylcarbamoyl]-3-methoxypyridine-2-carbonyl]amino]acetate
SMILESCCOC(=O)CNC(=O)c1ncc(C(=O)NS(=O)(=O)c2ccc(CCNC(=O)c3cc(OC)ccc3Cl)cc2)cc1OC
InChIInChI=1S/C28H29ClN4O9S/c1-4-42-24(34)16-32-28(37)25-23(41-3)13-18(15-31-25)26(35)33-43(38,39)20-8-5-17(6-9-20)11-12-30-27(36)21-14-19(40-2)7-10-22(21)29/h5-10,13-15H,4,11-12,16H2,1-3H3,(H,30,36)(H,32,37)(H,33,35)
InChIKeyUVZAAQSIJFYDKW-UHFFFAOYSA-N
MW633.08 g/mol
LogP2.14
Rot. Bonds13

About ethyl 2-[[5-[[4-[2-[(2-chloro-5-methoxybenzoyl)amino]ethyl]phenyl]sulfonylcarbamoyl]-3-methoxypyridine-2-carbonyl]amino]acetate

ethyl 2-[[5-[[4-[2-[(2-chloro-5-methoxybenzoyl)amino]ethyl]phenyl]sulfonylcarbamoyl]-3-methoxypyridine-2-carbonyl]amino]acetate (PubChem CID 19960368) has the molecular formula C28H29ClN4O9S and a molecular weight of 633.08 g/mol. Its IUPAC name is ethyl 2-[[5-[[4-[2-[(2-chloro-5-methoxybenzoyl)amino]ethyl]phenyl]sulfonylcarbamoyl]-3-methoxypyridine-2-carbonyl]amino]acetate.

Molecular Properties

Compound Nameethyl 2-[[5-[[4-[2-[(2-chloro-5-methoxybenzoyl)amino]ethyl]phenyl]sulfonylcarbamoyl]-3-methoxypyridine-2-carbonyl]amino]acetate
PubChem CID19960368
Molecular FormulaC28H29ClN4O9S
Molecular Weight633.08 g/mol
Exact Mass632.13
IUPAC Nameethyl 2-[[5-[[4-[2-[(2-chloro-5-methoxybenzoyl)amino]ethyl]phenyl]sulfonylcarbamoyl]-3-methoxypyridine-2-carbonyl]amino]acetate
SMILESCCOC(=O)CNC(=O)c1ncc(C(=O)NS(=O)(=O)c2ccc(CCNC(=O)c3cc(OC)ccc3Cl)cc2)cc1OC
InChIInChI=1S/C28H29ClN4O9S/c1-4-42-24(34)16-32-28(37)25-23(41-3)13-18(15-31-25)26(35)33-43(38,39)20-8-5-17(6-9-20)11-12-30-27(36)21-14-19(40-2)7-10-22(21)29/h5-10,13-15H,4,11-12,16H2,1-3H3,(H,30,36)(H,32,37)(H,33,35)
InChIKeyUVZAAQSIJFYDKW-UHFFFAOYSA-N
XLogP2.14
TPSA179.09 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds13
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500633.08
LogP ≤ 52.14
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Analyze ethyl 2-[[5-[[4-[2-[(2-chloro-5-methoxybenzoyl)amino]ethyl]phenyl]sulfonylcarbamoyl]-3-methoxypyridine-2-carbonyl]amino]acetate with MolForge

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Related Compounds

propyl 5-[[4-[2-[(2,5-dimethoxybenzoyl)amino]ethyl]phenyl]sulfonylcarbamoyl]pyridine-2-carboxylate
CID 19928589
ethyl 2-[[5-[[4-(2-phenylethylcarbamoyl)phenyl]sulfonylcarbamoyl]pyridine-2-carbonyl]amino]acetate
CID 19970664
[5-[[4-[2-[(2,5-dimethoxybenzoyl)amino]ethyl]phenyl]sulfonylcarbamoyl]-2-pyridinyl] propan-2-yl carbonate
CID 67749326
propyl 5-[[4-[2-[(5-chloro-2-methoxybenzoyl)amino]ethyl]phenyl]sulfonylcarbamoyl]pyridine-2-carboxylate
CID 19928241
ethyl 2-[[5-(decylsulfonylcarbamoyl)-3-methoxypyridine-2-carbonyl]amino]acetate
CID 54557989
pentan-3-yl 5-[[4-[2-(4-methoxyphenyl)ethylcarbamoyl]phenyl]sulfonylcarbamoyl]pyridine-2-carboxylate
CID 54157446
5-[[4-[2-[(4-chlorobenzoyl)amino]ethyl]phenyl]sulfonylcarbamoyl]-3-pentylpyridine-2-carboxylic acid
CID 19928379
[5-[[4-[2-[(3,4-dimethoxybenzoyl)amino]ethyl]phenyl]sulfonylcarbamoyl]-2-pyridinyl] N-(2-hydroxyethyl)carbamate
CID 70212108
ethyl 2-[[5-chloro-2-[(4-methoxyphenyl)sulfonylamino]benzoyl]amino]acetate
CID 59788614
2-methylpropyl 5-[[4-[2-(4-methoxyphenyl)ethylcarbamoyl]phenyl]sulfonylcarbamoyl]pyridine-2-carboxylate
CID 54366060
2,5-dimethoxy-N-[2-(4-methoxyphenyl)ethyl]benzamide
CID 18189798
propan-2-yl 5-[[4-[2-[(3,4-dimethoxybenzoyl)amino]ethyl]phenyl]sulfonylcarbamoyl]pyridine-2-carboxylate
CID 54411061

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[5-[[4-[2-[(2-chloro-5-methoxybenzoyl)amino]ethyl]phenyl]sulfonylcarbamoyl]-3-methoxypyridine-2-carbonyl]amino]acetate?
The IUPAC name of ethyl 2-[[5-[[4-[2-[(2-chloro-5-methoxybenzoyl)amino]ethyl]phenyl]sulfonylcarbamoyl]-3-methoxypyridine-2-carbonyl]amino]acetate (CID 19960368) is ethyl 2-[[5-[[4-[2-[(2-chloro-5-methoxybenzoyl)amino]ethyl]phenyl]sulfonylcarbamoyl]-3-methoxypyridine-2-carbonyl]amino]acetate.
What is the SMILES notation for ethyl 2-[[5-[[4-[2-[(2-chloro-5-methoxybenzoyl)amino]ethyl]phenyl]sulfonylcarbamoyl]-3-methoxypyridine-2-carbonyl]amino]acetate?
The canonical SMILES for ethyl 2-[[5-[[4-[2-[(2-chloro-5-methoxybenzoyl)amino]ethyl]phenyl]sulfonylcarbamoyl]-3-methoxypyridine-2-carbonyl]amino]acetate is CCOC(=O)CNC(=O)c1ncc(C(=O)NS(=O)(=O)c2ccc(CCNC(=O)c3cc(OC)ccc3Cl)cc2)cc1OC.
What is the InChIKey of ethyl 2-[[5-[[4-[2-[(2-chloro-5-methoxybenzoyl)amino]ethyl]phenyl]sulfonylcarbamoyl]-3-methoxypyridine-2-carbonyl]amino]acetate?
The InChIKey is UVZAAQSIJFYDKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29ClN4O9S/c1-4-42-24(34)16-32-28(37)25-23(41-3)13-18(15-31-25)26(35)33-43(38,39)20-8-5-17(6-9-20)11-12-30-27(36)21-14-19(40-2)7-10-22(21)29/h5-10,13-15H,4,11-12,16H2,1-3H3,(H,30,36)(H,32,37)(H,33,35).
What are the key properties of ethyl 2-[[5-[[4-[2-[(2-chloro-5-methoxybenzoyl)amino]ethyl]phenyl]sulfonylcarbamoyl]-3-methoxypyridine-2-carbonyl]amino]acetate?
ethyl 2-[[5-[[4-[2-[(2-chloro-5-methoxybenzoyl)amino]ethyl]phenyl]sulfonylcarbamoyl]-3-methoxypyridine-2-carbonyl]amino]acetate has a molecular weight of 633.08 g/mol, XLogP of 2.14, 13 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[5-[[4-[2-[(2-chloro-5-methoxybenzoyl)amino]ethyl]phenyl]sulfonylcarbamoyl]-3-methoxypyridine-2-carbonyl]amino]acetate is sourced from PubChem (CID 19960368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).