2-(3-aminophenyl)sulfonyl-1-[6-tert-butyl-2-(1-phenylethyl)-3-pyridinyl]ethanone

C25H28N2O3S — CID 160612987

IUPAC2-(3-aminophenyl)sulfonyl-1-[6-tert-butyl-2-(1-phenylethyl)-3-pyridinyl]ethanone
SMILESCC(c1ccccc1)c1nc(C(C)(C)C)ccc1C(=O)CS(=O)(=O)c1cccc(N)c1
InChIInChI=1S/C25H28N2O3S/c1-17(18-9-6-5-7-10-18)24-21(13-14-23(27-24)25(2,3)4)22(28)16-31(29,30)20-12-8-11-19(26)15-20/h5-15,17H,16,26H2,1-4H3
InChIKeyRFSKJPMMBZTUDO-UHFFFAOYSA-N
MW436.58 g/mol
LogP4.77
Rot. Bonds6

About 2-(3-aminophenyl)sulfonyl-1-[6-tert-butyl-2-(1-phenylethyl)-3-pyridinyl]ethanone

2-(3-aminophenyl)sulfonyl-1-[6-tert-butyl-2-(1-phenylethyl)-3-pyridinyl]ethanone (PubChem CID 160612987) has the molecular formula C25H28N2O3S and a molecular weight of 436.58 g/mol. Its IUPAC name is 2-(3-aminophenyl)sulfonyl-1-[6-tert-butyl-2-(1-phenylethyl)-3-pyridinyl]ethanone.

Molecular Properties

Compound Name2-(3-aminophenyl)sulfonyl-1-[6-tert-butyl-2-(1-phenylethyl)-3-pyridinyl]ethanone
PubChem CID160612987
Molecular FormulaC25H28N2O3S
Molecular Weight436.58 g/mol
Exact Mass436.18
IUPAC Name2-(3-aminophenyl)sulfonyl-1-[6-tert-butyl-2-(1-phenylethyl)-3-pyridinyl]ethanone
SMILESCC(c1ccccc1)c1nc(C(C)(C)C)ccc1C(=O)CS(=O)(=O)c1cccc(N)c1
InChIInChI=1S/C25H28N2O3S/c1-17(18-9-6-5-7-10-18)24-21(13-14-23(27-24)25(2,3)4)22(28)16-31(29,30)20-12-8-11-19(26)15-20/h5-15,17H,16,26H2,1-4H3
InChIKeyRFSKJPMMBZTUDO-UHFFFAOYSA-N
XLogP4.77
TPSA90.12 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.58
LogP ≤ 54.77
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-[3-tert-butyl-1-(1-cyclohexylethyl)pyrazol-5-yl]ethanone
CID 159724602
2-(4-aminophenyl)sulfonyl-1-(6-tert-butyl-2-cyclopentyl-3-pyridinyl)ethanone
CID 160564902
3-amino-N-[(1S)-1-phenylethyl]benzenesulfonamide
CID 30079896
2-[[2-(6-tert-butyl-2-pyridinyl)-1H-indol-5-yl]sulfonyl]acetic acid
CID 172609123
3-(2-fluoropropylsulfonyl)aniline
CID 84682679
(2S,3S)-2-[(3-aminophenyl)sulfonylamino]-3-hydroxy-3-phenylpropanoic acid
CID 40547562
N-(3-aminophenyl)sulfonyl-6-tert-butyl-2-(4-cyano-2,6-dimethylphenoxy)pyridine-3-carboxamide
CID 121251557
2-[(3-aminophenyl)sulfonylmethyl]benzamide
CID 81180661
3-(1,3-benzothiazol-2-ylmethylsulfonyl)aniline
CID 104632556
4-[(3-aminophenyl)sulfonylamino]-2,2-dimethylbutanoic acid
CID 122126369
3-(3-aminophenyl)sulfonylpropanamide
CID 81180746
3-amino-N-(1-hydroxy-2-methylpropan-2-yl)benzenesulfonamide
CID 43498666

Frequently Asked Questions

What is the IUPAC name of 2-(3-aminophenyl)sulfonyl-1-[6-tert-butyl-2-(1-phenylethyl)-3-pyridinyl]ethanone?
The IUPAC name of 2-(3-aminophenyl)sulfonyl-1-[6-tert-butyl-2-(1-phenylethyl)-3-pyridinyl]ethanone (CID 160612987) is 2-(3-aminophenyl)sulfonyl-1-[6-tert-butyl-2-(1-phenylethyl)-3-pyridinyl]ethanone.
What is the SMILES notation for 2-(3-aminophenyl)sulfonyl-1-[6-tert-butyl-2-(1-phenylethyl)-3-pyridinyl]ethanone?
The canonical SMILES for 2-(3-aminophenyl)sulfonyl-1-[6-tert-butyl-2-(1-phenylethyl)-3-pyridinyl]ethanone is CC(c1ccccc1)c1nc(C(C)(C)C)ccc1C(=O)CS(=O)(=O)c1cccc(N)c1.
What is the InChIKey of 2-(3-aminophenyl)sulfonyl-1-[6-tert-butyl-2-(1-phenylethyl)-3-pyridinyl]ethanone?
The InChIKey is RFSKJPMMBZTUDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28N2O3S/c1-17(18-9-6-5-7-10-18)24-21(13-14-23(27-24)25(2,3)4)22(28)16-31(29,30)20-12-8-11-19(26)15-20/h5-15,17H,16,26H2,1-4H3.
What are the key properties of 2-(3-aminophenyl)sulfonyl-1-[6-tert-butyl-2-(1-phenylethyl)-3-pyridinyl]ethanone?
2-(3-aminophenyl)sulfonyl-1-[6-tert-butyl-2-(1-phenylethyl)-3-pyridinyl]ethanone has a molecular weight of 436.58 g/mol, XLogP of 4.77, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-aminophenyl)sulfonyl-1-[6-tert-butyl-2-(1-phenylethyl)-3-pyridinyl]ethanone is sourced from PubChem (CID 160612987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).