cyclobutyl 5-[[4-[2-[(4-ethoxybenzoyl)amino]ethyl]phenyl]sulfonylcarbamoyl]pyridine-2-carboxylate

C28H29N3O7S — CID 19928614

IUPACcyclobutyl 5-[[4-[2-[(4-ethoxybenzoyl)amino]ethyl]phenyl]sulfonylcarbamoyl]pyridine-2-carboxylate
SMILESCCOc1ccc(C(=O)NCCc2ccc(S(=O)(=O)NC(=O)c3ccc(C(=O)OC4CCC4)nc3)cc2)cc1
InChIInChI=1S/C28H29N3O7S/c1-2-37-22-11-8-20(9-12-22)26(32)29-17-16-19-6-13-24(14-7-19)39(35,36)31-27(33)21-10-15-25(30-18-21)28(34)38-23-4-3-5-23/h6-15,18,23H,2-5,16-17H2,1H3,(H,29,32)(H,31,33)
InChIKeyFSJHJBLATKAYOU-UHFFFAOYSA-N
MW551.62 g/mol
LogP3.28
Rot. Bonds11

About cyclobutyl 5-[[4-[2-[(4-ethoxybenzoyl)amino]ethyl]phenyl]sulfonylcarbamoyl]pyridine-2-carboxylate

cyclobutyl 5-[[4-[2-[(4-ethoxybenzoyl)amino]ethyl]phenyl]sulfonylcarbamoyl]pyridine-2-carboxylate (PubChem CID 19928614) has the molecular formula C28H29N3O7S and a molecular weight of 551.62 g/mol. Its IUPAC name is cyclobutyl 5-[[4-[2-[(4-ethoxybenzoyl)amino]ethyl]phenyl]sulfonylcarbamoyl]pyridine-2-carboxylate.

Molecular Properties

Compound Namecyclobutyl 5-[[4-[2-[(4-ethoxybenzoyl)amino]ethyl]phenyl]sulfonylcarbamoyl]pyridine-2-carboxylate
PubChem CID19928614
Molecular FormulaC28H29N3O7S
Molecular Weight551.62 g/mol
Exact Mass551.17
IUPAC Namecyclobutyl 5-[[4-[2-[(4-ethoxybenzoyl)amino]ethyl]phenyl]sulfonylcarbamoyl]pyridine-2-carboxylate
SMILESCCOc1ccc(C(=O)NCCc2ccc(S(=O)(=O)NC(=O)c3ccc(C(=O)OC4CCC4)nc3)cc2)cc1
InChIInChI=1S/C28H29N3O7S/c1-2-37-22-11-8-20(9-12-22)26(32)29-17-16-19-6-13-24(14-7-19)39(35,36)31-27(33)21-10-15-25(30-18-21)28(34)38-23-4-3-5-23/h6-15,18,23H,2-5,16-17H2,1H3,(H,29,32)(H,31,33)
InChIKeyFSJHJBLATKAYOU-UHFFFAOYSA-N
XLogP3.28
TPSA140.76 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500551.62
LogP ≤ 53.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze cyclobutyl 5-[[4-[2-[(4-ethoxybenzoyl)amino]ethyl]phenyl]sulfonylcarbamoyl]pyridine-2-carboxylate with MolForge

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Related Compounds

cyclohexyl 5-[[4-(butylcarbamoyl)phenyl]sulfonylcarbamoyl]pyridine-2-carboxylate
CID 19928175
cyclohexyl 5-[[4-(4-phenylbutylcarbamoyl)phenyl]sulfonylcarbamoyl]pyridine-2-carboxylate
CID 19928433
pentan-3-yl 5-[[4-[2-(4-methoxyphenyl)ethylcarbamoyl]phenyl]sulfonylcarbamoyl]pyridine-2-carboxylate
CID 54157446
2-methylpropyl 5-[[4-[2-(4-methoxyphenyl)ethylcarbamoyl]phenyl]sulfonylcarbamoyl]pyridine-2-carboxylate
CID 54366060
methyl 5-[[4-[2-[(2-phenoxyacetyl)amino]ethyl]phenyl]sulfonylcarbamoyl]pyridine-2-carboxylate
CID 19928421
propan-2-yl 5-[[4-[2-[(3,4-dimethoxybenzoyl)amino]ethyl]phenyl]sulfonylcarbamoyl]pyridine-2-carboxylate
CID 54411061
ethyl 2-[[5-[[4-(2-phenylethylcarbamoyl)phenyl]sulfonylcarbamoyl]pyridine-2-carbonyl]amino]acetate
CID 19970664
[(2R)-butan-2-yl] 5-[[4-[2-(butanoylamino)ethyl]phenyl]sulfonylcarbamoyl]pyridine-2-carboxylate
CID 54143030
2-N-(methoxymethyl)-5-N-[4-(2-phenylethylcarbamoyl)phenyl]sulfonylpyridine-2,5-dicarboxamide
CID 19970509
2-[[5-[[4-(2-benzamidoethyl)phenyl]sulfonylcarbamoyl]pyridine-2-carbonyl]amino]ethyl acetate
CID 19970564
ethyl 5-[[4-(butylcarbamoyl)phenyl]sulfonylcarbamoyl]pyridine-2-carboxylate
CID 19928116
sodium (2-methoxy-2-oxoethyl)-[5-[[4-(2-phenylethylcarbamoyl)phenyl]sulfonylcarbamoyl]pyridine-2-carbonyl]azanide
CID 139630422

Frequently Asked Questions

What is the IUPAC name of cyclobutyl 5-[[4-[2-[(4-ethoxybenzoyl)amino]ethyl]phenyl]sulfonylcarbamoyl]pyridine-2-carboxylate?
The IUPAC name of cyclobutyl 5-[[4-[2-[(4-ethoxybenzoyl)amino]ethyl]phenyl]sulfonylcarbamoyl]pyridine-2-carboxylate (CID 19928614) is cyclobutyl 5-[[4-[2-[(4-ethoxybenzoyl)amino]ethyl]phenyl]sulfonylcarbamoyl]pyridine-2-carboxylate.
What is the SMILES notation for cyclobutyl 5-[[4-[2-[(4-ethoxybenzoyl)amino]ethyl]phenyl]sulfonylcarbamoyl]pyridine-2-carboxylate?
The canonical SMILES for cyclobutyl 5-[[4-[2-[(4-ethoxybenzoyl)amino]ethyl]phenyl]sulfonylcarbamoyl]pyridine-2-carboxylate is CCOc1ccc(C(=O)NCCc2ccc(S(=O)(=O)NC(=O)c3ccc(C(=O)OC4CCC4)nc3)cc2)cc1.
What is the InChIKey of cyclobutyl 5-[[4-[2-[(4-ethoxybenzoyl)amino]ethyl]phenyl]sulfonylcarbamoyl]pyridine-2-carboxylate?
The InChIKey is FSJHJBLATKAYOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29N3O7S/c1-2-37-22-11-8-20(9-12-22)26(32)29-17-16-19-6-13-24(14-7-19)39(35,36)31-27(33)21-10-15-25(30-18-21)28(34)38-23-4-3-5-23/h6-15,18,23H,2-5,16-17H2,1H3,(H,29,32)(H,31,33).
What are the key properties of cyclobutyl 5-[[4-[2-[(4-ethoxybenzoyl)amino]ethyl]phenyl]sulfonylcarbamoyl]pyridine-2-carboxylate?
cyclobutyl 5-[[4-[2-[(4-ethoxybenzoyl)amino]ethyl]phenyl]sulfonylcarbamoyl]pyridine-2-carboxylate has a molecular weight of 551.62 g/mol, XLogP of 3.28, 11 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for cyclobutyl 5-[[4-[2-[(4-ethoxybenzoyl)amino]ethyl]phenyl]sulfonylcarbamoyl]pyridine-2-carboxylate is sourced from PubChem (CID 19928614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).