propan-2-yl 5-[[4-[2-[(3,4-dimethoxybenzoyl)amino]ethyl]phenyl]sulfonylcarbamoyl]pyridine-2-carboxylate

C27H29N3O8S — CID 54411061

IUPACpropan-2-yl 5-[[4-[2-[(3,4-dimethoxybenzoyl)amino]ethyl]phenyl]sulfonylcarbamoyl]pyridine-2-carboxylate
SMILESCOc1ccc(C(=O)NCCc2ccc(S(=O)(=O)NC(=O)c3ccc(C(=O)OC(C)C)nc3)cc2)cc1OC
InChIInChI=1S/C27H29N3O8S/c1-17(2)38-27(33)22-11-7-20(16-29-22)26(32)30-39(34,35)21-9-5-18(6-10-21)13-14-28-25(31)19-8-12-23(36-3)24(15-19)37-4/h5-12,15-17H,13-14H2,1-4H3,(H,28,31)(H,30,32)
InChIKeyVUEDWFASDKQVGU-UHFFFAOYSA-N
MW555.61 g/mol
LogP2.76
Rot. Bonds11

About propan-2-yl 5-[[4-[2-[(3,4-dimethoxybenzoyl)amino]ethyl]phenyl]sulfonylcarbamoyl]pyridine-2-carboxylate

propan-2-yl 5-[[4-[2-[(3,4-dimethoxybenzoyl)amino]ethyl]phenyl]sulfonylcarbamoyl]pyridine-2-carboxylate (PubChem CID 54411061) has the molecular formula C27H29N3O8S and a molecular weight of 555.61 g/mol. Its IUPAC name is propan-2-yl 5-[[4-[2-[(3,4-dimethoxybenzoyl)amino]ethyl]phenyl]sulfonylcarbamoyl]pyridine-2-carboxylate.

Molecular Properties

Compound Namepropan-2-yl 5-[[4-[2-[(3,4-dimethoxybenzoyl)amino]ethyl]phenyl]sulfonylcarbamoyl]pyridine-2-carboxylate
PubChem CID54411061
Molecular FormulaC27H29N3O8S
Molecular Weight555.61 g/mol
Exact Mass555.17
IUPAC Namepropan-2-yl 5-[[4-[2-[(3,4-dimethoxybenzoyl)amino]ethyl]phenyl]sulfonylcarbamoyl]pyridine-2-carboxylate
SMILESCOc1ccc(C(=O)NCCc2ccc(S(=O)(=O)NC(=O)c3ccc(C(=O)OC(C)C)nc3)cc2)cc1OC
InChIInChI=1S/C27H29N3O8S/c1-17(2)38-27(33)22-11-7-20(16-29-22)26(32)30-39(34,35)21-9-5-18(6-10-21)13-14-28-25(31)19-8-12-23(36-3)24(15-19)37-4/h5-12,15-17H,13-14H2,1-4H3,(H,28,31)(H,30,32)
InChIKeyVUEDWFASDKQVGU-UHFFFAOYSA-N
XLogP2.76
TPSA149.99 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500555.61
LogP ≤ 52.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Related Compounds

pentan-3-yl 5-[[4-[2-(4-methoxyphenyl)ethylcarbamoyl]phenyl]sulfonylcarbamoyl]pyridine-2-carboxylate
CID 54157446
[5-[[4-[2-[(3,4-dimethoxybenzoyl)amino]ethyl]phenyl]sulfonylcarbamoyl]-2-pyridinyl] N-(2-hydroxyethyl)carbamate
CID 70212108
2-methylpropyl 5-[[4-[2-(4-methoxyphenyl)ethylcarbamoyl]phenyl]sulfonylcarbamoyl]pyridine-2-carboxylate
CID 54366060
5-N-[4-[2-[3-(3,4-dimethoxyphenyl)propanoylamino]ethyl]phenyl]sulfonyl-2-N-(2-methoxyethyl)pyridine-2,5-dicarboxamide
CID 19970568
propan-2-yl 5-[[4-(ethylcarbamoyl)phenyl]sulfonylcarbamoyl]pyridine-2-carboxylate
CID 67782879
propyl 5-[[4-[2-[(2,5-dimethoxybenzoyl)amino]ethyl]phenyl]sulfonylcarbamoyl]pyridine-2-carboxylate
CID 19928589
[5-[[4-[2-[(2,5-dimethoxybenzoyl)amino]ethyl]phenyl]sulfonylcarbamoyl]-2-pyridinyl] propan-2-yl carbonate
CID 67749326
[5-[[4-[2-(3,4-dimethoxyphenyl)ethylcarbamoyl]phenyl]sulfonylcarbamoyl]-2-pyridinyl] N-(2-methoxyethyl)carbamate
CID 70210901
[(2R)-butan-2-yl] 5-[[4-[2-(butanoylamino)ethyl]phenyl]sulfonylcarbamoyl]pyridine-2-carboxylate
CID 54143030
propyl 5-[[4-[2-[(5-chloro-2-methoxybenzoyl)amino]ethyl]phenyl]sulfonylcarbamoyl]pyridine-2-carboxylate
CID 19928241
[5-[[3-[2-(3,4-dimethoxyphenyl)ethylcarbamoyl]phenyl]sulfonylcarbamoyl]-2-pyridinyl] methyl carbonate
CID 67749573
[5-[[4-[2-(4-fluorophenyl)ethylcarbamoyl]phenyl]sulfonylcarbamoyl]-2-pyridinyl] propan-2-yl carbonate
CID 67749212

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 5-[[4-[2-[(3,4-dimethoxybenzoyl)amino]ethyl]phenyl]sulfonylcarbamoyl]pyridine-2-carboxylate?
The IUPAC name of propan-2-yl 5-[[4-[2-[(3,4-dimethoxybenzoyl)amino]ethyl]phenyl]sulfonylcarbamoyl]pyridine-2-carboxylate (CID 54411061) is propan-2-yl 5-[[4-[2-[(3,4-dimethoxybenzoyl)amino]ethyl]phenyl]sulfonylcarbamoyl]pyridine-2-carboxylate.
What is the SMILES notation for propan-2-yl 5-[[4-[2-[(3,4-dimethoxybenzoyl)amino]ethyl]phenyl]sulfonylcarbamoyl]pyridine-2-carboxylate?
The canonical SMILES for propan-2-yl 5-[[4-[2-[(3,4-dimethoxybenzoyl)amino]ethyl]phenyl]sulfonylcarbamoyl]pyridine-2-carboxylate is COc1ccc(C(=O)NCCc2ccc(S(=O)(=O)NC(=O)c3ccc(C(=O)OC(C)C)nc3)cc2)cc1OC.
What is the InChIKey of propan-2-yl 5-[[4-[2-[(3,4-dimethoxybenzoyl)amino]ethyl]phenyl]sulfonylcarbamoyl]pyridine-2-carboxylate?
The InChIKey is VUEDWFASDKQVGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29N3O8S/c1-17(2)38-27(33)22-11-7-20(16-29-22)26(32)30-39(34,35)21-9-5-18(6-10-21)13-14-28-25(31)19-8-12-23(36-3)24(15-19)37-4/h5-12,15-17H,13-14H2,1-4H3,(H,28,31)(H,30,32).
What are the key properties of propan-2-yl 5-[[4-[2-[(3,4-dimethoxybenzoyl)amino]ethyl]phenyl]sulfonylcarbamoyl]pyridine-2-carboxylate?
propan-2-yl 5-[[4-[2-[(3,4-dimethoxybenzoyl)amino]ethyl]phenyl]sulfonylcarbamoyl]pyridine-2-carboxylate has a molecular weight of 555.61 g/mol, XLogP of 2.76, 11 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 5-[[4-[2-[(3,4-dimethoxybenzoyl)amino]ethyl]phenyl]sulfonylcarbamoyl]pyridine-2-carboxylate is sourced from PubChem (CID 54411061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).