[5-[[4-[2-[(2,5-dimethoxybenzoyl)amino]ethyl]phenyl]sulfonylcarbamoyl]-2-pyridinyl] propan-2-yl carbonate

C27H29N3O9S — CID 67749326

IUPAC[5-[[4-[2-[(2,5-dimethoxybenzoyl)amino]ethyl]phenyl]sulfonylcarbamoyl]-2-pyridinyl] propan-2-yl carbonate
SMILESCOc1ccc(OC)c(C(=O)NCCc2ccc(S(=O)(=O)NC(=O)c3ccc(OC(=O)OC(C)C)nc3)cc2)c1
InChIInChI=1S/C27H29N3O9S/c1-17(2)38-27(33)39-24-12-7-19(16-29-24)25(31)30-40(34,35)21-9-5-18(6-10-21)13-14-28-26(32)22-15-20(36-3)8-11-23(22)37-4/h5-12,15-17H,13-14H2,1-4H3,(H,28,32)(H,30,31)
InChIKeyNDEKRXHPXRAGCJ-UHFFFAOYSA-N
MW571.61 g/mol
LogP3.11
Rot. Bonds11

About [5-[[4-[2-[(2,5-dimethoxybenzoyl)amino]ethyl]phenyl]sulfonylcarbamoyl]-2-pyridinyl] propan-2-yl carbonate

[5-[[4-[2-[(2,5-dimethoxybenzoyl)amino]ethyl]phenyl]sulfonylcarbamoyl]-2-pyridinyl] propan-2-yl carbonate (PubChem CID 67749326) has the molecular formula C27H29N3O9S and a molecular weight of 571.61 g/mol. Its IUPAC name is [5-[[4-[2-[(2,5-dimethoxybenzoyl)amino]ethyl]phenyl]sulfonylcarbamoyl]-2-pyridinyl] propan-2-yl carbonate.

Molecular Properties

Compound Name[5-[[4-[2-[(2,5-dimethoxybenzoyl)amino]ethyl]phenyl]sulfonylcarbamoyl]-2-pyridinyl] propan-2-yl carbonate
PubChem CID67749326
Molecular FormulaC27H29N3O9S
Molecular Weight571.61 g/mol
Exact Mass571.16
IUPAC Name[5-[[4-[2-[(2,5-dimethoxybenzoyl)amino]ethyl]phenyl]sulfonylcarbamoyl]-2-pyridinyl] propan-2-yl carbonate
SMILESCOc1ccc(OC)c(C(=O)NCCc2ccc(S(=O)(=O)NC(=O)c3ccc(OC(=O)OC(C)C)nc3)cc2)c1
InChIInChI=1S/C27H29N3O9S/c1-17(2)38-27(33)39-24-12-7-19(16-29-24)25(31)30-40(34,35)21-9-5-18(6-10-21)13-14-28-26(32)22-15-20(36-3)8-11-23(22)37-4/h5-12,15-17H,13-14H2,1-4H3,(H,28,32)(H,30,31)
InChIKeyNDEKRXHPXRAGCJ-UHFFFAOYSA-N
XLogP3.11
TPSA159.22 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500571.61
LogP ≤ 53.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze [5-[[4-[2-[(2,5-dimethoxybenzoyl)amino]ethyl]phenyl]sulfonylcarbamoyl]-2-pyridinyl] propan-2-yl carbonate with MolForge

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Related Compounds

[5-[[4-[2-(4-fluorophenyl)ethylcarbamoyl]phenyl]sulfonylcarbamoyl]-2-pyridinyl] propan-2-yl carbonate
CID 67749212
propyl 5-[[4-[2-[(2,5-dimethoxybenzoyl)amino]ethyl]phenyl]sulfonylcarbamoyl]pyridine-2-carboxylate
CID 19928589
propan-2-yl 5-[[4-[2-[(3,4-dimethoxybenzoyl)amino]ethyl]phenyl]sulfonylcarbamoyl]pyridine-2-carboxylate
CID 54411061
[5-[[4-[2-[(2-cyclohexylacetyl)amino]ethyl]phenyl]sulfonylcarbamoyl]-2-pyridinyl] propan-2-yl carbonate
CID 67749206
[5-[[4-[2-[(3,4-dimethoxybenzoyl)amino]ethyl]phenyl]sulfonylcarbamoyl]-2-pyridinyl] N-(2-hydroxyethyl)carbamate
CID 70212108
[5-[[3-[2-(3,4-dimethoxyphenyl)ethylcarbamoyl]phenyl]sulfonylcarbamoyl]-2-pyridinyl] methyl carbonate
CID 67749573
[5-[[4-[2-(2-ethylbutanoylamino)ethyl]phenyl]sulfonylcarbamoyl]-2-pyridinyl] pentan-3-yl carbonate
CID 67749317
[5-[[4-[2-(3,4-dimethoxyphenyl)ethylcarbamoyl]phenyl]sulfonylcarbamoyl]-2-pyridinyl] N-(2-methoxyethyl)carbamate
CID 70210901
methyl [5-[[4-[2-[(2-phenylacetyl)amino]ethyl]phenyl]sulfonylcarbamoyl]-2-pyridinyl] carbonate
CID 67749385
[5-[[4-[2-[(4-chlorobenzoyl)amino]ethyl]phenyl]sulfonylcarbamoyl]-2-pyridinyl] pentan-3-yl carbonate
CID 67749323
[5-[[4-chloro-3-(3-ethoxypropylcarbamoyl)phenyl]sulfonylcarbamoyl]-2-pyridinyl] propan-2-yl carbonate
CID 67749525
ethyl 2-[[5-[[4-[2-[(2-chloro-5-methoxybenzoyl)amino]ethyl]phenyl]sulfonylcarbamoyl]-3-methoxypyridine-2-carbonyl]amino]acetate
CID 19960368

Frequently Asked Questions

What is the IUPAC name of [5-[[4-[2-[(2,5-dimethoxybenzoyl)amino]ethyl]phenyl]sulfonylcarbamoyl]-2-pyridinyl] propan-2-yl carbonate?
The IUPAC name of [5-[[4-[2-[(2,5-dimethoxybenzoyl)amino]ethyl]phenyl]sulfonylcarbamoyl]-2-pyridinyl] propan-2-yl carbonate (CID 67749326) is [5-[[4-[2-[(2,5-dimethoxybenzoyl)amino]ethyl]phenyl]sulfonylcarbamoyl]-2-pyridinyl] propan-2-yl carbonate.
What is the SMILES notation for [5-[[4-[2-[(2,5-dimethoxybenzoyl)amino]ethyl]phenyl]sulfonylcarbamoyl]-2-pyridinyl] propan-2-yl carbonate?
The canonical SMILES for [5-[[4-[2-[(2,5-dimethoxybenzoyl)amino]ethyl]phenyl]sulfonylcarbamoyl]-2-pyridinyl] propan-2-yl carbonate is COc1ccc(OC)c(C(=O)NCCc2ccc(S(=O)(=O)NC(=O)c3ccc(OC(=O)OC(C)C)nc3)cc2)c1.
What is the InChIKey of [5-[[4-[2-[(2,5-dimethoxybenzoyl)amino]ethyl]phenyl]sulfonylcarbamoyl]-2-pyridinyl] propan-2-yl carbonate?
The InChIKey is NDEKRXHPXRAGCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29N3O9S/c1-17(2)38-27(33)39-24-12-7-19(16-29-24)25(31)30-40(34,35)21-9-5-18(6-10-21)13-14-28-26(32)22-15-20(36-3)8-11-23(22)37-4/h5-12,15-17H,13-14H2,1-4H3,(H,28,32)(H,30,31).
What are the key properties of [5-[[4-[2-[(2,5-dimethoxybenzoyl)amino]ethyl]phenyl]sulfonylcarbamoyl]-2-pyridinyl] propan-2-yl carbonate?
[5-[[4-[2-[(2,5-dimethoxybenzoyl)amino]ethyl]phenyl]sulfonylcarbamoyl]-2-pyridinyl] propan-2-yl carbonate has a molecular weight of 571.61 g/mol, XLogP of 3.11, 11 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[[4-[2-[(2,5-dimethoxybenzoyl)amino]ethyl]phenyl]sulfonylcarbamoyl]-2-pyridinyl] propan-2-yl carbonate is sourced from PubChem (CID 67749326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).