2-N-(2-methoxyethyl)-5-N-[4-[2-(3-phenylpropanoylamino)ethyl]phenyl]sulfonylpyridine-2,5-dicarboxamide

C27H30N4O6S — CID 19970692

IUPAC2-N-(2-methoxyethyl)-5-N-[4-[2-(3-phenylpropanoylamino)ethyl]phenyl]sulfonylpyridine-2,5-dicarboxamide
SMILESCOCCNC(=O)c1ccc(C(=O)NS(=O)(=O)c2ccc(CCNC(=O)CCc3ccccc3)cc2)cn1
InChIInChI=1S/C27H30N4O6S/c1-37-18-17-29-27(34)24-13-10-22(19-30-24)26(33)31-38(35,36)23-11-7-21(8-12-23)15-16-28-25(32)14-9-20-5-3-2-4-6-20/h2-8,10-13,19H,9,14-18H2,1H3,(H,28,32)(H,29,34)(H,31,33)
InChIKeyNAYKFXCOYUKEQN-UHFFFAOYSA-N
MW538.63 g/mol
LogP1.87
Rot. Bonds13

About 2-N-(2-methoxyethyl)-5-N-[4-[2-(3-phenylpropanoylamino)ethyl]phenyl]sulfonylpyridine-2,5-dicarboxamide

2-N-(2-methoxyethyl)-5-N-[4-[2-(3-phenylpropanoylamino)ethyl]phenyl]sulfonylpyridine-2,5-dicarboxamide (PubChem CID 19970692) has the molecular formula C27H30N4O6S and a molecular weight of 538.63 g/mol. Its IUPAC name is 2-N-(2-methoxyethyl)-5-N-[4-[2-(3-phenylpropanoylamino)ethyl]phenyl]sulfonylpyridine-2,5-dicarboxamide.

Molecular Properties

Compound Name2-N-(2-methoxyethyl)-5-N-[4-[2-(3-phenylpropanoylamino)ethyl]phenyl]sulfonylpyridine-2,5-dicarboxamide
PubChem CID19970692
Molecular FormulaC27H30N4O6S
Molecular Weight538.63 g/mol
Exact Mass538.19
IUPAC Name2-N-(2-methoxyethyl)-5-N-[4-[2-(3-phenylpropanoylamino)ethyl]phenyl]sulfonylpyridine-2,5-dicarboxamide
SMILESCOCCNC(=O)c1ccc(C(=O)NS(=O)(=O)c2ccc(CCNC(=O)CCc3ccccc3)cc2)cn1
InChIInChI=1S/C27H30N4O6S/c1-37-18-17-29-27(34)24-13-10-22(19-30-24)26(33)31-38(35,36)23-11-7-21(8-12-23)15-16-28-25(32)14-9-20-5-3-2-4-6-20/h2-8,10-13,19H,9,14-18H2,1H3,(H,28,32)(H,29,34)(H,31,33)
InChIKeyNAYKFXCOYUKEQN-UHFFFAOYSA-N
XLogP1.87
TPSA143.56 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500538.63
LogP ≤ 51.87
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

5-N-[4-[2-[3-(3,4-dimethoxyphenyl)propanoylamino]ethyl]phenyl]sulfonyl-2-N-(2-methoxyethyl)pyridine-2,5-dicarboxamide
CID 19970568
2-[[5-[[4-[2-(3-phenylpropanoylamino)ethyl]phenyl]sulfonylcarbamoyl]pyridine-2-carbonyl]amino]acetic acid
CID 19970653
5-[[4-[2-(3-phenylpropanoylamino)ethyl]phenyl]sulfonylcarbamoyl]pyridine-2-carboxylic acid
CID 19928233
2-N-(methoxymethyl)-5-N-[4-(2-phenylethylcarbamoyl)phenyl]sulfonylpyridine-2,5-dicarboxamide
CID 19970509
2-[[5-[[4-(2-benzamidoethyl)phenyl]sulfonylcarbamoyl]pyridine-2-carbonyl]amino]ethyl acetate
CID 19970564
2-[[5-[[4-[2-[(2-phenylacetyl)amino]ethyl]phenyl]sulfonylcarbamoyl]pyridine-2-carbonyl]amino]acetic acid
CID 19970641
methyl 5-[[4-[2-[(2-phenoxyacetyl)amino]ethyl]phenyl]sulfonylcarbamoyl]pyridine-2-carboxylate
CID 19928421
propan-2-yl 2-[[5-[[4-[2-[(2-phenylacetyl)amino]ethyl]phenyl]sulfonylcarbamoyl]pyridine-2-carbonyl]amino]acetate
CID 67712719
ethyl 2-[[5-[[4-(2-phenylethylcarbamoyl)phenyl]sulfonylcarbamoyl]pyridine-2-carbonyl]amino]acetate
CID 19970664
2-[[5-[[4-[2-(2-methylpropanoylamino)ethyl]phenyl]sulfonylcarbamoyl]pyridine-2-carbonyl]amino]ethyl 2-methylpropanoate
CID 19970631
methyl [5-[[4-[2-[(2-phenylacetyl)amino]ethyl]phenyl]sulfonylcarbamoyl]-2-pyridinyl] carbonate
CID 67749385
(4-methoxyphenyl)methyl 5-[[4-[2-[(2-phenylacetyl)amino]ethyl]phenyl]sulfonylcarbamoyl]pyridine-2-carboxylate
CID 19928143

Frequently Asked Questions

What is the IUPAC name of 2-N-(2-methoxyethyl)-5-N-[4-[2-(3-phenylpropanoylamino)ethyl]phenyl]sulfonylpyridine-2,5-dicarboxamide?
The IUPAC name of 2-N-(2-methoxyethyl)-5-N-[4-[2-(3-phenylpropanoylamino)ethyl]phenyl]sulfonylpyridine-2,5-dicarboxamide (CID 19970692) is 2-N-(2-methoxyethyl)-5-N-[4-[2-(3-phenylpropanoylamino)ethyl]phenyl]sulfonylpyridine-2,5-dicarboxamide.
What is the SMILES notation for 2-N-(2-methoxyethyl)-5-N-[4-[2-(3-phenylpropanoylamino)ethyl]phenyl]sulfonylpyridine-2,5-dicarboxamide?
The canonical SMILES for 2-N-(2-methoxyethyl)-5-N-[4-[2-(3-phenylpropanoylamino)ethyl]phenyl]sulfonylpyridine-2,5-dicarboxamide is COCCNC(=O)c1ccc(C(=O)NS(=O)(=O)c2ccc(CCNC(=O)CCc3ccccc3)cc2)cn1.
What is the InChIKey of 2-N-(2-methoxyethyl)-5-N-[4-[2-(3-phenylpropanoylamino)ethyl]phenyl]sulfonylpyridine-2,5-dicarboxamide?
The InChIKey is NAYKFXCOYUKEQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30N4O6S/c1-37-18-17-29-27(34)24-13-10-22(19-30-24)26(33)31-38(35,36)23-11-7-21(8-12-23)15-16-28-25(32)14-9-20-5-3-2-4-6-20/h2-8,10-13,19H,9,14-18H2,1H3,(H,28,32)(H,29,34)(H,31,33).
What are the key properties of 2-N-(2-methoxyethyl)-5-N-[4-[2-(3-phenylpropanoylamino)ethyl]phenyl]sulfonylpyridine-2,5-dicarboxamide?
2-N-(2-methoxyethyl)-5-N-[4-[2-(3-phenylpropanoylamino)ethyl]phenyl]sulfonylpyridine-2,5-dicarboxamide has a molecular weight of 538.63 g/mol, XLogP of 1.87, 13 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-(2-methoxyethyl)-5-N-[4-[2-(3-phenylpropanoylamino)ethyl]phenyl]sulfonylpyridine-2,5-dicarboxamide is sourced from PubChem (CID 19970692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).