2-[[5-[[4-(2-benzamidoethyl)phenyl]sulfonylcarbamoyl]pyridine-2-carbonyl]amino]ethyl acetate

C26H26N4O7S — CID 19970564

IUPAC2-[[5-[[4-(2-benzamidoethyl)phenyl]sulfonylcarbamoyl]pyridine-2-carbonyl]amino]ethyl acetate
SMILESCC(=O)OCCNC(=O)c1ccc(C(=O)NS(=O)(=O)c2ccc(CCNC(=O)c3ccccc3)cc2)cn1
InChIInChI=1S/C26H26N4O7S/c1-18(31)37-16-15-28-26(34)23-12-9-21(17-29-23)25(33)30-38(35,36)22-10-7-19(8-11-22)13-14-27-24(32)20-5-3-2-4-6-20/h2-12,17H,13-16H2,1H3,(H,27,32)(H,28,34)(H,30,33)
InChIKeySDWUVPHTNXSAMU-UHFFFAOYSA-N
MW538.58 g/mol
LogP1.47
Rot. Bonds11

About 2-[[5-[[4-(2-benzamidoethyl)phenyl]sulfonylcarbamoyl]pyridine-2-carbonyl]amino]ethyl acetate

2-[[5-[[4-(2-benzamidoethyl)phenyl]sulfonylcarbamoyl]pyridine-2-carbonyl]amino]ethyl acetate (PubChem CID 19970564) has the molecular formula C26H26N4O7S and a molecular weight of 538.58 g/mol. Its IUPAC name is 2-[[5-[[4-(2-benzamidoethyl)phenyl]sulfonylcarbamoyl]pyridine-2-carbonyl]amino]ethyl acetate.

Molecular Properties

Compound Name2-[[5-[[4-(2-benzamidoethyl)phenyl]sulfonylcarbamoyl]pyridine-2-carbonyl]amino]ethyl acetate
PubChem CID19970564
Molecular FormulaC26H26N4O7S
Molecular Weight538.58 g/mol
Exact Mass538.15
IUPAC Name2-[[5-[[4-(2-benzamidoethyl)phenyl]sulfonylcarbamoyl]pyridine-2-carbonyl]amino]ethyl acetate
SMILESCC(=O)OCCNC(=O)c1ccc(C(=O)NS(=O)(=O)c2ccc(CCNC(=O)c3ccccc3)cc2)cn1
InChIInChI=1S/C26H26N4O7S/c1-18(31)37-16-15-28-26(34)23-12-9-21(17-29-23)25(33)30-38(35,36)22-10-7-19(8-11-22)13-14-27-24(32)20-5-3-2-4-6-20/h2-12,17H,13-16H2,1H3,(H,27,32)(H,28,34)(H,30,33)
InChIKeySDWUVPHTNXSAMU-UHFFFAOYSA-N
XLogP1.47
TPSA160.63 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500538.58
LogP ≤ 51.47
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

2-N-(methoxymethyl)-5-N-[4-(2-phenylethylcarbamoyl)phenyl]sulfonylpyridine-2,5-dicarboxamide
CID 19970509
ethyl 2-[[5-[[4-(2-phenylethylcarbamoyl)phenyl]sulfonylcarbamoyl]pyridine-2-carbonyl]amino]acetate
CID 19970664
2-N-(2-methoxyethyl)-5-N-[4-[2-(3-phenylpropanoylamino)ethyl]phenyl]sulfonylpyridine-2,5-dicarboxamide
CID 19970692
2-[[5-[[4-[2-(2-methylpropanoylamino)ethyl]phenyl]sulfonylcarbamoyl]pyridine-2-carbonyl]amino]ethyl 2-methylpropanoate
CID 19970631
sodium (2-methoxy-2-oxoethyl)-[5-[[4-(2-phenylethylcarbamoyl)phenyl]sulfonylcarbamoyl]pyridine-2-carbonyl]azanide
CID 139630422
2-[[5-[[4-[2-[(2-phenylacetyl)amino]ethyl]phenyl]sulfonylcarbamoyl]pyridine-2-carbonyl]amino]acetic acid
CID 19970641
5-[[4-(3-phenylpropylcarbamoyl)phenyl]sulfonylcarbamoyl]pyridine-2-carboxylic acid
CID 19928149
benzyl 2-[[5-[[4-(2-ethoxyethylcarbamoyl)phenyl]sulfonylcarbamoyl]pyridine-2-carbonyl]amino]acetate
CID 19970466
propyl 5-[[3-(2-phenylethylcarbamoyl)phenyl]sulfonylcarbamoyl]pyridine-2-carboxylate
CID 19928441
2-[[5-[[4-[2-(3-phenylpropanoylamino)ethyl]phenyl]sulfonylcarbamoyl]pyridine-2-carbonyl]amino]acetic acid
CID 19970653
2-[[5-[[4-[2-(butanoylamino)ethyl]phenyl]sulfonylcarbamoyl]-2-pyridinyl]oxycarbonylamino]ethyl acetate
CID 70210874
propan-2-yl 2-[[5-[[4-[2-[(2-phenylacetyl)amino]ethyl]phenyl]sulfonylcarbamoyl]pyridine-2-carbonyl]amino]acetate
CID 67712719

Frequently Asked Questions

What is the IUPAC name of 2-[[5-[[4-(2-benzamidoethyl)phenyl]sulfonylcarbamoyl]pyridine-2-carbonyl]amino]ethyl acetate?
The IUPAC name of 2-[[5-[[4-(2-benzamidoethyl)phenyl]sulfonylcarbamoyl]pyridine-2-carbonyl]amino]ethyl acetate (CID 19970564) is 2-[[5-[[4-(2-benzamidoethyl)phenyl]sulfonylcarbamoyl]pyridine-2-carbonyl]amino]ethyl acetate.
What is the SMILES notation for 2-[[5-[[4-(2-benzamidoethyl)phenyl]sulfonylcarbamoyl]pyridine-2-carbonyl]amino]ethyl acetate?
The canonical SMILES for 2-[[5-[[4-(2-benzamidoethyl)phenyl]sulfonylcarbamoyl]pyridine-2-carbonyl]amino]ethyl acetate is CC(=O)OCCNC(=O)c1ccc(C(=O)NS(=O)(=O)c2ccc(CCNC(=O)c3ccccc3)cc2)cn1.
What is the InChIKey of 2-[[5-[[4-(2-benzamidoethyl)phenyl]sulfonylcarbamoyl]pyridine-2-carbonyl]amino]ethyl acetate?
The InChIKey is SDWUVPHTNXSAMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26N4O7S/c1-18(31)37-16-15-28-26(34)23-12-9-21(17-29-23)25(33)30-38(35,36)22-10-7-19(8-11-22)13-14-27-24(32)20-5-3-2-4-6-20/h2-12,17H,13-16H2,1H3,(H,27,32)(H,28,34)(H,30,33).
What are the key properties of 2-[[5-[[4-(2-benzamidoethyl)phenyl]sulfonylcarbamoyl]pyridine-2-carbonyl]amino]ethyl acetate?
2-[[5-[[4-(2-benzamidoethyl)phenyl]sulfonylcarbamoyl]pyridine-2-carbonyl]amino]ethyl acetate has a molecular weight of 538.58 g/mol, XLogP of 1.47, 11 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-[[4-(2-benzamidoethyl)phenyl]sulfonylcarbamoyl]pyridine-2-carbonyl]amino]ethyl acetate is sourced from PubChem (CID 19970564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).