[5-[[4-[2-(2-ethylbutanoylamino)ethyl]phenyl]sulfonylcarbamoyl]-2-pyridinyl] pentan-3-yl carbonate

C26H35N3O7S — CID 67749317

IUPAC[5-[[4-[2-(2-ethylbutanoylamino)ethyl]phenyl]sulfonylcarbamoyl]-2-pyridinyl] pentan-3-yl carbonate
SMILESCCC(CC)OC(=O)Oc1ccc(C(=O)NS(=O)(=O)c2ccc(CCNC(=O)C(CC)CC)cc2)cn1
InChIInChI=1S/C26H35N3O7S/c1-5-19(6-2)24(30)27-16-15-18-9-12-22(13-10-18)37(33,34)29-25(31)20-11-14-23(28-17-20)36-26(32)35-21(7-3)8-4/h9-14,17,19,21H,5-8,15-16H2,1-4H3,(H,27,30)(H,29,31)
InChIKeyQEGSOZVPWMYUPU-UHFFFAOYSA-N
MW533.65 g/mol
LogP4.00
Rot. Bonds13

About [5-[[4-[2-(2-ethylbutanoylamino)ethyl]phenyl]sulfonylcarbamoyl]-2-pyridinyl] pentan-3-yl carbonate

[5-[[4-[2-(2-ethylbutanoylamino)ethyl]phenyl]sulfonylcarbamoyl]-2-pyridinyl] pentan-3-yl carbonate (PubChem CID 67749317) has the molecular formula C26H35N3O7S and a molecular weight of 533.65 g/mol. Its IUPAC name is [5-[[4-[2-(2-ethylbutanoylamino)ethyl]phenyl]sulfonylcarbamoyl]-2-pyridinyl] pentan-3-yl carbonate.

Molecular Properties

Compound Name[5-[[4-[2-(2-ethylbutanoylamino)ethyl]phenyl]sulfonylcarbamoyl]-2-pyridinyl] pentan-3-yl carbonate
PubChem CID67749317
Molecular FormulaC26H35N3O7S
Molecular Weight533.65 g/mol
Exact Mass533.22
IUPAC Name[5-[[4-[2-(2-ethylbutanoylamino)ethyl]phenyl]sulfonylcarbamoyl]-2-pyridinyl] pentan-3-yl carbonate
SMILESCCC(CC)OC(=O)Oc1ccc(C(=O)NS(=O)(=O)c2ccc(CCNC(=O)C(CC)CC)cc2)cn1
InChIInChI=1S/C26H35N3O7S/c1-5-19(6-2)24(30)27-16-15-18-9-12-22(13-10-18)37(33,34)29-25(31)20-11-14-23(28-17-20)36-26(32)35-21(7-3)8-4/h9-14,17,19,21H,5-8,15-16H2,1-4H3,(H,27,30)(H,29,31)
InChIKeyQEGSOZVPWMYUPU-UHFFFAOYSA-N
XLogP4.00
TPSA140.76 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500533.65
LogP ≤ 54.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze [5-[[4-[2-(2-ethylbutanoylamino)ethyl]phenyl]sulfonylcarbamoyl]-2-pyridinyl] pentan-3-yl carbonate with MolForge

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Related Compounds

[5-[[4-[2-[(4-chlorobenzoyl)amino]ethyl]phenyl]sulfonylcarbamoyl]-2-pyridinyl] pentan-3-yl carbonate
CID 67749323
pentan-3-yl [5-[[4-(3-phenylpropylcarbamoyl)phenyl]sulfonylcarbamoyl]-2-pyridinyl] carbonate
CID 67749243
[5-[[4-[2-(4-fluorophenyl)ethylcarbamoyl]phenyl]sulfonylcarbamoyl]-2-pyridinyl] propan-2-yl carbonate
CID 67749212
methyl [5-[[4-[2-[(2-phenylacetyl)amino]ethyl]phenyl]sulfonylcarbamoyl]-2-pyridinyl] carbonate
CID 67749385
ethyl [5-[[4-[2-(4-fluorophenyl)ethylcarbamoyl]phenyl]sulfonylcarbamoyl]-2-pyridinyl] carbonate
CID 67749474
pentan-3-yl 5-[[4-[2-(4-methoxyphenyl)ethylcarbamoyl]phenyl]sulfonylcarbamoyl]pyridine-2-carboxylate
CID 54157446
[5-[[4-[2-[(2-cyclohexylacetyl)amino]ethyl]phenyl]sulfonylcarbamoyl]-2-pyridinyl] propan-2-yl carbonate
CID 67749206
[5-[[4-[2-(pentanoylamino)ethyl]phenyl]sulfonylcarbamoyl]-2-pyridinyl] pentyl carbonate
CID 67749377
[5-[[4-[2-[(2,5-dimethoxybenzoyl)amino]ethyl]phenyl]sulfonylcarbamoyl]-2-pyridinyl] propan-2-yl carbonate
CID 67749326
heptan-4-yl [5-[[4-(2-phenoxyethylcarbamoyl)phenyl]sulfonylcarbamoyl]-2-pyridinyl] carbonate
CID 67749392
2-[[5-[[4-[2-(butanoylamino)ethyl]phenyl]sulfonylcarbamoyl]-2-pyridinyl]oxycarbonylamino]ethyl acetate
CID 70210874
[(2R)-butan-2-yl] 5-[[4-[2-(butanoylamino)ethyl]phenyl]sulfonylcarbamoyl]pyridine-2-carboxylate
CID 54143030

Frequently Asked Questions

What is the IUPAC name of [5-[[4-[2-(2-ethylbutanoylamino)ethyl]phenyl]sulfonylcarbamoyl]-2-pyridinyl] pentan-3-yl carbonate?
The IUPAC name of [5-[[4-[2-(2-ethylbutanoylamino)ethyl]phenyl]sulfonylcarbamoyl]-2-pyridinyl] pentan-3-yl carbonate (CID 67749317) is [5-[[4-[2-(2-ethylbutanoylamino)ethyl]phenyl]sulfonylcarbamoyl]-2-pyridinyl] pentan-3-yl carbonate.
What is the SMILES notation for [5-[[4-[2-(2-ethylbutanoylamino)ethyl]phenyl]sulfonylcarbamoyl]-2-pyridinyl] pentan-3-yl carbonate?
The canonical SMILES for [5-[[4-[2-(2-ethylbutanoylamino)ethyl]phenyl]sulfonylcarbamoyl]-2-pyridinyl] pentan-3-yl carbonate is CCC(CC)OC(=O)Oc1ccc(C(=O)NS(=O)(=O)c2ccc(CCNC(=O)C(CC)CC)cc2)cn1.
What is the InChIKey of [5-[[4-[2-(2-ethylbutanoylamino)ethyl]phenyl]sulfonylcarbamoyl]-2-pyridinyl] pentan-3-yl carbonate?
The InChIKey is QEGSOZVPWMYUPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H35N3O7S/c1-5-19(6-2)24(30)27-16-15-18-9-12-22(13-10-18)37(33,34)29-25(31)20-11-14-23(28-17-20)36-26(32)35-21(7-3)8-4/h9-14,17,19,21H,5-8,15-16H2,1-4H3,(H,27,30)(H,29,31).
What are the key properties of [5-[[4-[2-(2-ethylbutanoylamino)ethyl]phenyl]sulfonylcarbamoyl]-2-pyridinyl] pentan-3-yl carbonate?
[5-[[4-[2-(2-ethylbutanoylamino)ethyl]phenyl]sulfonylcarbamoyl]-2-pyridinyl] pentan-3-yl carbonate has a molecular weight of 533.65 g/mol, XLogP of 4.00, 13 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[[4-[2-(2-ethylbutanoylamino)ethyl]phenyl]sulfonylcarbamoyl]-2-pyridinyl] pentan-3-yl carbonate is sourced from PubChem (CID 67749317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).