2-(4-aminophenyl)sulfonyl-1-(6-tert-butyl-2-cyclopentyl-3-pyridinyl)ethanone

C22H28N2O3S — CID 160564902

IUPAC2-(4-aminophenyl)sulfonyl-1-(6-tert-butyl-2-cyclopentyl-3-pyridinyl)ethanone
SMILESCC(C)(C)c1ccc(C(=O)CS(=O)(=O)c2ccc(N)cc2)c(C2CCCC2)n1
InChIInChI=1S/C22H28N2O3S/c1-22(2,3)20-13-12-18(21(24-20)15-6-4-5-7-15)19(25)14-28(26,27)17-10-8-16(23)9-11-17/h8-13,15H,4-7,14,23H2,1-3H3
InChIKeyQZUFGURKWZARQX-UHFFFAOYSA-N
MW400.54 g/mol
LogP4.28
Rot. Bonds5

About 2-(4-aminophenyl)sulfonyl-1-(6-tert-butyl-2-cyclopentyl-3-pyridinyl)ethanone

2-(4-aminophenyl)sulfonyl-1-(6-tert-butyl-2-cyclopentyl-3-pyridinyl)ethanone (PubChem CID 160564902) has the molecular formula C22H28N2O3S and a molecular weight of 400.54 g/mol. Its IUPAC name is 2-(4-aminophenyl)sulfonyl-1-(6-tert-butyl-2-cyclopentyl-3-pyridinyl)ethanone.

Molecular Properties

Compound Name2-(4-aminophenyl)sulfonyl-1-(6-tert-butyl-2-cyclopentyl-3-pyridinyl)ethanone
PubChem CID160564902
Molecular FormulaC22H28N2O3S
Molecular Weight400.54 g/mol
Exact Mass400.18
IUPAC Name2-(4-aminophenyl)sulfonyl-1-(6-tert-butyl-2-cyclopentyl-3-pyridinyl)ethanone
SMILESCC(C)(C)c1ccc(C(=O)CS(=O)(=O)c2ccc(N)cc2)c(C2CCCC2)n1
InChIInChI=1S/C22H28N2O3S/c1-22(2,3)20-13-12-18(21(24-20)15-6-4-5-7-15)19(25)14-28(26,27)17-10-8-16(23)9-11-17/h8-13,15H,4-7,14,23H2,1-3H3
InChIKeyQZUFGURKWZARQX-UHFFFAOYSA-N
XLogP4.28
TPSA90.12 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.54
LogP ≤ 54.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-(3-aminophenyl)sulfonyl-1-[6-tert-butyl-2-(1-phenylethyl)-3-pyridinyl]ethanone
CID 160612987
2-(3-aminophenyl)sulfonyl-1-[3-tert-butyl-1-(1-cyclohexylethyl)pyrazol-5-yl]ethanone
CID 159724602
2-(4-aminophenyl)sulfonyl-N-carbamoylacetamide
CID 61369547
cyclohexyl 2-(4-methylphenyl)sulfonylacetate
CID 139933547
N-(4-aminophenyl)sulfonyl-2-(benzylamino)-6-tert-butylpyridine-3-carboxamide;molecular hydrogen
CID 161264558
2-(4-aminophenyl)sulfonyl-N-(oxan-4-yl)acetamide
CID 63098200
2-(4-tert-butylphenyl)sulfonyl-N-[(3R)-2-oxoazepan-3-yl]acetamide
CID 94151205
4-(2-fluoro-2-methylpropyl)sulfonylaniline
CID 84694579
2-(4-aminophenyl)sulfonyl-N-(diaminomethylidene)acetamide
CID 154194116
1-(2-chlorophenyl)-2-(4-methylphenyl)sulfonylethanone
CID 974035
N-(5-cyclohexyl-1,3,4-thiadiazol-2-yl)-2-(4-methylphenyl)sulfonylacetamide
CID 3163430
2-(4-chlorophenyl)sulfonyl-1-(2-methoxyphenyl)ethanone
CID 64644445

Frequently Asked Questions

What is the IUPAC name of 2-(4-aminophenyl)sulfonyl-1-(6-tert-butyl-2-cyclopentyl-3-pyridinyl)ethanone?
The IUPAC name of 2-(4-aminophenyl)sulfonyl-1-(6-tert-butyl-2-cyclopentyl-3-pyridinyl)ethanone (CID 160564902) is 2-(4-aminophenyl)sulfonyl-1-(6-tert-butyl-2-cyclopentyl-3-pyridinyl)ethanone.
What is the SMILES notation for 2-(4-aminophenyl)sulfonyl-1-(6-tert-butyl-2-cyclopentyl-3-pyridinyl)ethanone?
The canonical SMILES for 2-(4-aminophenyl)sulfonyl-1-(6-tert-butyl-2-cyclopentyl-3-pyridinyl)ethanone is CC(C)(C)c1ccc(C(=O)CS(=O)(=O)c2ccc(N)cc2)c(C2CCCC2)n1.
What is the InChIKey of 2-(4-aminophenyl)sulfonyl-1-(6-tert-butyl-2-cyclopentyl-3-pyridinyl)ethanone?
The InChIKey is QZUFGURKWZARQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N2O3S/c1-22(2,3)20-13-12-18(21(24-20)15-6-4-5-7-15)19(25)14-28(26,27)17-10-8-16(23)9-11-17/h8-13,15H,4-7,14,23H2,1-3H3.
What are the key properties of 2-(4-aminophenyl)sulfonyl-1-(6-tert-butyl-2-cyclopentyl-3-pyridinyl)ethanone?
2-(4-aminophenyl)sulfonyl-1-(6-tert-butyl-2-cyclopentyl-3-pyridinyl)ethanone has a molecular weight of 400.54 g/mol, XLogP of 4.28, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-aminophenyl)sulfonyl-1-(6-tert-butyl-2-cyclopentyl-3-pyridinyl)ethanone is sourced from PubChem (CID 160564902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).