[5-[[4-(3-ethoxypropylcarbamoyl)phenyl]sulfonylcarbamoyl]-2-pyridinyl] N-(2-aminoacetyl)carbamate

C21H25N5O8S — CID 70212511

IUPAC[5-[[4-(3-ethoxypropylcarbamoyl)phenyl]sulfonylcarbamoyl]-2-pyridinyl] N-(2-aminoacetyl)carbamate
SMILESCCOCCCNC(=O)c1ccc(S(=O)(=O)NC(=O)c2ccc(OC(=O)NC(=O)CN)nc2)cc1
InChIInChI=1S/C21H25N5O8S/c1-2-33-11-3-10-23-19(28)14-4-7-16(8-5-14)35(31,32)26-20(29)15-6-9-18(24-13-15)34-21(30)25-17(27)12-22/h4-9,13H,2-3,10-12,22H2,1H3,(H,23,28)(H,26,29)(H,25,27,30)
InChIKeyIVCKGLOFPHYFMN-UHFFFAOYSA-N
MW507.53 g/mol
LogP-0.07
Rot. Bonds11

About [5-[[4-(3-ethoxypropylcarbamoyl)phenyl]sulfonylcarbamoyl]-2-pyridinyl] N-(2-aminoacetyl)carbamate

[5-[[4-(3-ethoxypropylcarbamoyl)phenyl]sulfonylcarbamoyl]-2-pyridinyl] N-(2-aminoacetyl)carbamate (PubChem CID 70212511) has the molecular formula C21H25N5O8S and a molecular weight of 507.53 g/mol. Its IUPAC name is [5-[[4-(3-ethoxypropylcarbamoyl)phenyl]sulfonylcarbamoyl]-2-pyridinyl] N-(2-aminoacetyl)carbamate.

Molecular Properties

Compound Name[5-[[4-(3-ethoxypropylcarbamoyl)phenyl]sulfonylcarbamoyl]-2-pyridinyl] N-(2-aminoacetyl)carbamate
PubChem CID70212511
Molecular FormulaC21H25N5O8S
Molecular Weight507.53 g/mol
Exact Mass507.14
IUPAC Name[5-[[4-(3-ethoxypropylcarbamoyl)phenyl]sulfonylcarbamoyl]-2-pyridinyl] N-(2-aminoacetyl)carbamate
SMILESCCOCCCNC(=O)c1ccc(S(=O)(=O)NC(=O)c2ccc(OC(=O)NC(=O)CN)nc2)cc1
InChIInChI=1S/C21H25N5O8S/c1-2-33-11-3-10-23-19(28)14-4-7-16(8-5-14)35(31,32)26-20(29)15-6-9-18(24-13-15)34-21(30)25-17(27)12-22/h4-9,13H,2-3,10-12,22H2,1H3,(H,23,28)(H,26,29)(H,25,27,30)
InChIKeyIVCKGLOFPHYFMN-UHFFFAOYSA-N
XLogP-0.07
TPSA195.88 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500507.53
LogP ≤ 5-0.07
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Related Compounds

[5-[[4-(ethylcarbamoyl)phenyl]sulfonylcarbamoyl]-2-pyridinyl] N-(2-ethoxyethyl)carbamate
CID 70210869
[5-[[4-(3-phenylpropylcarbamoyl)phenyl]sulfonylcarbamoyl]-2-pyridinyl] N-(2-ethoxyethyl)carbamate
CID 70213122
[5-[[4-(2-methoxyethylcarbamoyl)phenyl]sulfonylcarbamoyl]-2-pyridinyl] N-(2-methoxyethyl)carbamate
CID 70212189
[5-[[4-(ethylcarbamoyl)phenyl]sulfonylcarbamoyl]-2-pyridinyl] N-(2-hydroxyethyl)carbamate
CID 70213172
[5-[[2-chloro-4-(3-ethoxypropylcarbamoyl)phenyl]sulfonylcarbamoyl]-2-pyridinyl] N-(2-propan-2-yloxyethyl)carbamate
CID 70214053
[5-[[4-(3-phenylpropylcarbamoyl)phenyl]sulfonylcarbamoyl]-2-pyridinyl] N-(2-methoxyethyl)carbamate
CID 70214059
[5-[[4-chloro-3-(3-ethoxypropylcarbamoyl)phenyl]sulfonylcarbamoyl]-2-pyridinyl] propan-2-yl carbonate
CID 67749525
ethyl [5-[[4-[2-(4-fluorophenyl)ethylcarbamoyl]phenyl]sulfonylcarbamoyl]-2-pyridinyl] carbonate
CID 67749474
pentan-3-yl [5-[[4-(3-phenylpropylcarbamoyl)phenyl]sulfonylcarbamoyl]-2-pyridinyl] carbonate
CID 67749243
ethyl 5-[[4-(butylcarbamoyl)phenyl]sulfonylcarbamoyl]pyridine-2-carboxylate
CID 19928116
[5-[[4-(benzylcarbamoyl)phenyl]sulfonylcarbamoyl]-2-pyridinyl] N-(2-methoxyethyl)carbamate
CID 70213168
heptan-4-yl [5-[[4-(2-phenoxyethylcarbamoyl)phenyl]sulfonylcarbamoyl]-2-pyridinyl] carbonate
CID 67749392

Frequently Asked Questions

What is the IUPAC name of [5-[[4-(3-ethoxypropylcarbamoyl)phenyl]sulfonylcarbamoyl]-2-pyridinyl] N-(2-aminoacetyl)carbamate?
The IUPAC name of [5-[[4-(3-ethoxypropylcarbamoyl)phenyl]sulfonylcarbamoyl]-2-pyridinyl] N-(2-aminoacetyl)carbamate (CID 70212511) is [5-[[4-(3-ethoxypropylcarbamoyl)phenyl]sulfonylcarbamoyl]-2-pyridinyl] N-(2-aminoacetyl)carbamate.
What is the SMILES notation for [5-[[4-(3-ethoxypropylcarbamoyl)phenyl]sulfonylcarbamoyl]-2-pyridinyl] N-(2-aminoacetyl)carbamate?
The canonical SMILES for [5-[[4-(3-ethoxypropylcarbamoyl)phenyl]sulfonylcarbamoyl]-2-pyridinyl] N-(2-aminoacetyl)carbamate is CCOCCCNC(=O)c1ccc(S(=O)(=O)NC(=O)c2ccc(OC(=O)NC(=O)CN)nc2)cc1.
What is the InChIKey of [5-[[4-(3-ethoxypropylcarbamoyl)phenyl]sulfonylcarbamoyl]-2-pyridinyl] N-(2-aminoacetyl)carbamate?
The InChIKey is IVCKGLOFPHYFMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N5O8S/c1-2-33-11-3-10-23-19(28)14-4-7-16(8-5-14)35(31,32)26-20(29)15-6-9-18(24-13-15)34-21(30)25-17(27)12-22/h4-9,13H,2-3,10-12,22H2,1H3,(H,23,28)(H,26,29)(H,25,27,30).
What are the key properties of [5-[[4-(3-ethoxypropylcarbamoyl)phenyl]sulfonylcarbamoyl]-2-pyridinyl] N-(2-aminoacetyl)carbamate?
[5-[[4-(3-ethoxypropylcarbamoyl)phenyl]sulfonylcarbamoyl]-2-pyridinyl] N-(2-aminoacetyl)carbamate has a molecular weight of 507.53 g/mol, XLogP of -0.07, 11 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[[4-(3-ethoxypropylcarbamoyl)phenyl]sulfonylcarbamoyl]-2-pyridinyl] N-(2-aminoacetyl)carbamate is sourced from PubChem (CID 70212511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).