4-(4-ethylphenyl)-N-(2-hydroxy-5-pyrrolidin-1-ylsulfonylphenyl)-4-oxobutanamide

C22H26N2O5S — CID 29264882

IUPAC4-(4-ethylphenyl)-N-(2-hydroxy-5-pyrrolidin-1-ylsulfonylphenyl)-4-oxobutanamide
SMILESCCc1ccc(C(=O)CCC(=O)Nc2cc(S(=O)(=O)N3CCCC3)ccc2O)cc1
InChIInChI=1S/C22H26N2O5S/c1-2-16-5-7-17(8-6-16)20(25)11-12-22(27)23-19-15-18(9-10-21(19)26)30(28,29)24-13-3-4-14-24/h5-10,15,26H,2-4,11-14H2,1H3,(H,23,27)
InChIKeyHLDGTHYMNIGKNL-UHFFFAOYSA-N
MW430.53 g/mol
LogP3.34
Rot. Bonds8

About 4-(4-ethylphenyl)-N-(2-hydroxy-5-pyrrolidin-1-ylsulfonylphenyl)-4-oxobutanamide

4-(4-ethylphenyl)-N-(2-hydroxy-5-pyrrolidin-1-ylsulfonylphenyl)-4-oxobutanamide (PubChem CID 29264882) has the molecular formula C22H26N2O5S and a molecular weight of 430.53 g/mol. Its IUPAC name is 4-(4-ethylphenyl)-N-(2-hydroxy-5-pyrrolidin-1-ylsulfonylphenyl)-4-oxobutanamide.

Molecular Properties

Compound Name4-(4-ethylphenyl)-N-(2-hydroxy-5-pyrrolidin-1-ylsulfonylphenyl)-4-oxobutanamide
PubChem CID29264882
Molecular FormulaC22H26N2O5S
Molecular Weight430.53 g/mol
Exact Mass430.16
IUPAC Name4-(4-ethylphenyl)-N-(2-hydroxy-5-pyrrolidin-1-ylsulfonylphenyl)-4-oxobutanamide
SMILESCCc1ccc(C(=O)CCC(=O)Nc2cc(S(=O)(=O)N3CCCC3)ccc2O)cc1
InChIInChI=1S/C22H26N2O5S/c1-2-16-5-7-17(8-6-16)20(25)11-12-22(27)23-19-15-18(9-10-21(19)26)30(28,29)24-13-3-4-14-24/h5-10,15,26H,2-4,11-14H2,1H3,(H,23,27)
InChIKeyHLDGTHYMNIGKNL-UHFFFAOYSA-N
XLogP3.34
TPSA103.78 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.53
LogP ≤ 53.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

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CID 51186069
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CID 55823578
4-(4-fluorophenyl)-N-(2-methoxy-5-piperidin-1-ylsulfonylphenyl)-4-oxobutanamide
CID 24636041
N-(2-hydroxy-5-methylphenyl)-3-(4-piperidin-1-ylsulfonylphenyl)propanamide
CID 60561901
N-(2-hydroxy-5-pyrrolidin-1-ylsulfonylphenyl)-3-(3-methoxyphenyl)propanamide
CID 24543222
3-amino-N-(2-hydroxy-5-pyrrolidin-1-ylsulfonylphenyl)butanamide;hydrochloride
CID 120872676
4-(azepan-1-ylsulfonyl)-N-(5-ethylsulfonyl-2-hydroxyphenyl)benzamide
CID 4843950
N-(2-hydroxy-5-pyrrolidin-1-ylsulfonylphenyl)-3-(2-methoxyphenyl)propanamide
CID 55370121
N-[3-(2-hydroxy-5-pyrrolidin-1-ylsulfonylanilino)-3-oxopropyl]-2-methylcyclopropane-1-carboxamide
CID 55649543
3-[(4-fluorophenyl)sulfonylamino]-N-(2-hydroxy-5-pyrrolidin-1-ylsulfonylphenyl)propanamide
CID 24540288
N-(2-hydroxy-5-pyrrolidin-1-ylsulfonylphenyl)-3-(1,3,5-trimethylpyrazol-4-yl)propanamide
CID 55474079
N-(4-ethylphenyl)-2-(2-methyl-5-piperidin-1-ylsulfonylanilino)acetamide
CID 7939475

Frequently Asked Questions

What is the IUPAC name of 4-(4-ethylphenyl)-N-(2-hydroxy-5-pyrrolidin-1-ylsulfonylphenyl)-4-oxobutanamide?
The IUPAC name of 4-(4-ethylphenyl)-N-(2-hydroxy-5-pyrrolidin-1-ylsulfonylphenyl)-4-oxobutanamide (CID 29264882) is 4-(4-ethylphenyl)-N-(2-hydroxy-5-pyrrolidin-1-ylsulfonylphenyl)-4-oxobutanamide.
What is the SMILES notation for 4-(4-ethylphenyl)-N-(2-hydroxy-5-pyrrolidin-1-ylsulfonylphenyl)-4-oxobutanamide?
The canonical SMILES for 4-(4-ethylphenyl)-N-(2-hydroxy-5-pyrrolidin-1-ylsulfonylphenyl)-4-oxobutanamide is CCc1ccc(C(=O)CCC(=O)Nc2cc(S(=O)(=O)N3CCCC3)ccc2O)cc1.
What is the InChIKey of 4-(4-ethylphenyl)-N-(2-hydroxy-5-pyrrolidin-1-ylsulfonylphenyl)-4-oxobutanamide?
The InChIKey is HLDGTHYMNIGKNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N2O5S/c1-2-16-5-7-17(8-6-16)20(25)11-12-22(27)23-19-15-18(9-10-21(19)26)30(28,29)24-13-3-4-14-24/h5-10,15,26H,2-4,11-14H2,1H3,(H,23,27).
What are the key properties of 4-(4-ethylphenyl)-N-(2-hydroxy-5-pyrrolidin-1-ylsulfonylphenyl)-4-oxobutanamide?
4-(4-ethylphenyl)-N-(2-hydroxy-5-pyrrolidin-1-ylsulfonylphenyl)-4-oxobutanamide has a molecular weight of 430.53 g/mol, XLogP of 3.34, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-ethylphenyl)-N-(2-hydroxy-5-pyrrolidin-1-ylsulfonylphenyl)-4-oxobutanamide is sourced from PubChem (CID 29264882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).