[5-[[4-chloro-3-(3-ethoxypropylcarbamoyl)phenyl]sulfonylcarbamoyl]-2-pyridinyl] propan-2-yl carbonate

C22H26ClN3O8S — CID 67749525

IUPAC[5-[[4-chloro-3-(3-ethoxypropylcarbamoyl)phenyl]sulfonylcarbamoyl]-2-pyridinyl] propan-2-yl carbonate
SMILESCCOCCCNC(=O)c1cc(S(=O)(=O)NC(=O)c2ccc(OC(=O)OC(C)C)nc2)ccc1Cl
InChIInChI=1S/C22H26ClN3O8S/c1-4-32-11-5-10-24-21(28)17-12-16(7-8-18(17)23)35(30,31)26-20(27)15-6-9-19(25-13-15)34-22(29)33-14(2)3/h6-9,12-14H,4-5,10-11H2,1-3H3,(H,24,28)(H,26,27)
InChIKeyFYHUIYLWZJRQNU-UHFFFAOYSA-N
MW527.98 g/mol
LogP2.93
Rot. Bonds11

About [5-[[4-chloro-3-(3-ethoxypropylcarbamoyl)phenyl]sulfonylcarbamoyl]-2-pyridinyl] propan-2-yl carbonate

[5-[[4-chloro-3-(3-ethoxypropylcarbamoyl)phenyl]sulfonylcarbamoyl]-2-pyridinyl] propan-2-yl carbonate (PubChem CID 67749525) has the molecular formula C22H26ClN3O8S and a molecular weight of 527.98 g/mol. Its IUPAC name is [5-[[4-chloro-3-(3-ethoxypropylcarbamoyl)phenyl]sulfonylcarbamoyl]-2-pyridinyl] propan-2-yl carbonate.

Molecular Properties

Compound Name[5-[[4-chloro-3-(3-ethoxypropylcarbamoyl)phenyl]sulfonylcarbamoyl]-2-pyridinyl] propan-2-yl carbonate
PubChem CID67749525
Molecular FormulaC22H26ClN3O8S
Molecular Weight527.98 g/mol
Exact Mass527.11
IUPAC Name[5-[[4-chloro-3-(3-ethoxypropylcarbamoyl)phenyl]sulfonylcarbamoyl]-2-pyridinyl] propan-2-yl carbonate
SMILESCCOCCCNC(=O)c1cc(S(=O)(=O)NC(=O)c2ccc(OC(=O)OC(C)C)nc2)ccc1Cl
InChIInChI=1S/C22H26ClN3O8S/c1-4-32-11-5-10-24-21(28)17-12-16(7-8-18(17)23)35(30,31)26-20(27)15-6-9-19(25-13-15)34-22(29)33-14(2)3/h6-9,12-14H,4-5,10-11H2,1-3H3,(H,24,28)(H,26,27)
InChIKeyFYHUIYLWZJRQNU-UHFFFAOYSA-N
XLogP2.93
TPSA149.99 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500527.98
LogP ≤ 52.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

[5-[[2-chloro-4-(3-ethoxypropylcarbamoyl)phenyl]sulfonylcarbamoyl]-2-pyridinyl] N-(2-propan-2-yloxyethyl)carbamate
CID 70214053
2-chloro-N-(3-ethoxypropyl)-5-(methylsulfamoyl)benzamide
CID 51165018
[5-[[4-(3-ethoxypropylcarbamoyl)phenyl]sulfonylcarbamoyl]-2-pyridinyl] N-(2-aminoacetyl)carbamate
CID 70212511
[5-[[4-[2-[(2,5-dimethoxybenzoyl)amino]ethyl]phenyl]sulfonylcarbamoyl]-2-pyridinyl] propan-2-yl carbonate
CID 67749326
[5-[[4-[2-(4-fluorophenyl)ethylcarbamoyl]phenyl]sulfonylcarbamoyl]-2-pyridinyl] propan-2-yl carbonate
CID 67749212
pentan-3-yl [5-[[4-(3-phenylpropylcarbamoyl)phenyl]sulfonylcarbamoyl]-2-pyridinyl] carbonate
CID 67749243
[5-[[4-[2-[(4-chlorobenzoyl)amino]ethyl]phenyl]sulfonylcarbamoyl]-2-pyridinyl] pentan-3-yl carbonate
CID 67749323
2-chloro-N-(3-ethoxypropyl)-5-(4-methylpiperazin-1-yl)sulfonylbenzamide
CID 99969395
[5-[[4-(3-phenylpropylcarbamoyl)phenyl]sulfonylcarbamoyl]-2-pyridinyl] N-(2-ethoxyethyl)carbamate
CID 70213122
[5-[[4-(ethylcarbamoyl)phenyl]sulfonylcarbamoyl]-2-pyridinyl] N-(2-ethoxyethyl)carbamate
CID 70210869
[5-[[4-[2-[(2-cyclohexylacetyl)amino]ethyl]phenyl]sulfonylcarbamoyl]-2-pyridinyl] propan-2-yl carbonate
CID 67749206
5-N-[2-chloro-4-(3-ethoxypropylcarbamoyl)phenyl]sulfonyl-2-N-(2-ethoxyethyl)pyridine-2,5-dicarboxamide
CID 19970338

Frequently Asked Questions

What is the IUPAC name of [5-[[4-chloro-3-(3-ethoxypropylcarbamoyl)phenyl]sulfonylcarbamoyl]-2-pyridinyl] propan-2-yl carbonate?
The IUPAC name of [5-[[4-chloro-3-(3-ethoxypropylcarbamoyl)phenyl]sulfonylcarbamoyl]-2-pyridinyl] propan-2-yl carbonate (CID 67749525) is [5-[[4-chloro-3-(3-ethoxypropylcarbamoyl)phenyl]sulfonylcarbamoyl]-2-pyridinyl] propan-2-yl carbonate.
What is the SMILES notation for [5-[[4-chloro-3-(3-ethoxypropylcarbamoyl)phenyl]sulfonylcarbamoyl]-2-pyridinyl] propan-2-yl carbonate?
The canonical SMILES for [5-[[4-chloro-3-(3-ethoxypropylcarbamoyl)phenyl]sulfonylcarbamoyl]-2-pyridinyl] propan-2-yl carbonate is CCOCCCNC(=O)c1cc(S(=O)(=O)NC(=O)c2ccc(OC(=O)OC(C)C)nc2)ccc1Cl.
What is the InChIKey of [5-[[4-chloro-3-(3-ethoxypropylcarbamoyl)phenyl]sulfonylcarbamoyl]-2-pyridinyl] propan-2-yl carbonate?
The InChIKey is FYHUIYLWZJRQNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26ClN3O8S/c1-4-32-11-5-10-24-21(28)17-12-16(7-8-18(17)23)35(30,31)26-20(27)15-6-9-19(25-13-15)34-22(29)33-14(2)3/h6-9,12-14H,4-5,10-11H2,1-3H3,(H,24,28)(H,26,27).
What are the key properties of [5-[[4-chloro-3-(3-ethoxypropylcarbamoyl)phenyl]sulfonylcarbamoyl]-2-pyridinyl] propan-2-yl carbonate?
[5-[[4-chloro-3-(3-ethoxypropylcarbamoyl)phenyl]sulfonylcarbamoyl]-2-pyridinyl] propan-2-yl carbonate has a molecular weight of 527.98 g/mol, XLogP of 2.93, 11 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[[4-chloro-3-(3-ethoxypropylcarbamoyl)phenyl]sulfonylcarbamoyl]-2-pyridinyl] propan-2-yl carbonate is sourced from PubChem (CID 67749525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).