4-[2-oxo-2-[4-(propan-2-ylsulfonylmethyl)phenyl]ethyl]-N-propan-2-ylbenzenesulfonamide

C21H27NO5S2 — CID 58143729

IUPAC4-[2-oxo-2-[4-(propan-2-ylsulfonylmethyl)phenyl]ethyl]-N-propan-2-ylbenzenesulfonamide
SMILESCC(C)NS(=O)(=O)c1ccc(CC(=O)c2ccc(CS(=O)(=O)C(C)C)cc2)cc1
InChIInChI=1S/C21H27NO5S2/c1-15(2)22-29(26,27)20-11-7-17(8-12-20)13-21(23)19-9-5-18(6-10-19)14-28(24,25)16(3)4/h5-12,15-16,22H,13-14H2,1-4H3
InChIKeyJHBHNBYHAXXFRQ-UHFFFAOYSA-N
MW437.58 g/mol
LogP3.12
Rot. Bonds9

About 4-[2-oxo-2-[4-(propan-2-ylsulfonylmethyl)phenyl]ethyl]-N-propan-2-ylbenzenesulfonamide

4-[2-oxo-2-[4-(propan-2-ylsulfonylmethyl)phenyl]ethyl]-N-propan-2-ylbenzenesulfonamide (PubChem CID 58143729) has the molecular formula C21H27NO5S2 and a molecular weight of 437.58 g/mol. Its IUPAC name is 4-[2-oxo-2-[4-(propan-2-ylsulfonylmethyl)phenyl]ethyl]-N-propan-2-ylbenzenesulfonamide.

Molecular Properties

Compound Name4-[2-oxo-2-[4-(propan-2-ylsulfonylmethyl)phenyl]ethyl]-N-propan-2-ylbenzenesulfonamide
PubChem CID58143729
Molecular FormulaC21H27NO5S2
Molecular Weight437.58 g/mol
Exact Mass437.13
IUPAC Name4-[2-oxo-2-[4-(propan-2-ylsulfonylmethyl)phenyl]ethyl]-N-propan-2-ylbenzenesulfonamide
SMILESCC(C)NS(=O)(=O)c1ccc(CC(=O)c2ccc(CS(=O)(=O)C(C)C)cc2)cc1
InChIInChI=1S/C21H27NO5S2/c1-15(2)22-29(26,27)20-11-7-17(8-12-20)13-21(23)19-9-5-18(6-10-19)14-28(24,25)16(3)4/h5-12,15-16,22H,13-14H2,1-4H3
InChIKeyJHBHNBYHAXXFRQ-UHFFFAOYSA-N
XLogP3.12
TPSA97.38 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.58
LogP ≤ 53.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-(4-tert-butylphenyl)-1-[4-(propan-2-ylsulfonylmethyl)phenyl]ethanone
CID 58144991
4-propanoyl-N-propan-2-ylbenzenesulfonamide
CID 70931286
(2R)-2-[[4-[2-(4-methylphenyl)-2-oxoethyl]phenyl]sulfonylamino]propanoic acid
CID 67589218
4-(2-methylpropanoyl)-N-propan-2-ylbenzenesulfonamide
CID 82164855
4-(2-oxo-7-propan-2-ylsulfonylheptyl)-N-propan-2-ylbenzenesulfonamide
CID 58145480
N-[4-[2-oxo-2-[4-(propan-2-ylsulfonylmethyl)phenyl]ethyl]phenyl]cyclohexanecarboxamide
CID 58145128
3-methyl-5-[2-oxo-2-[4-(propan-2-ylsulfonylmethyl)phenyl]ethyl]-N-propan-2-ylbenzamide
CID 58145503
(2S)-2-[[4-[4-[2-(4-chlorophenyl)-2-oxoethyl]phenyl]phenyl]sulfonylamino]-3-methylbutanoic acid
CID 59150919
N-methyl-4-phenacylbenzenesulfonamide
CID 63199150
4-(2-methylpropyl)-N-propan-2-ylbenzenesulfonamide
CID 19681167
(4-ethylphenyl) 4-(propan-2-ylsulfamoyl)benzoate
CID 16592113
2-(1-benzothiophen-6-yl)-1-[4-(propan-2-ylsulfonylmethyl)phenyl]ethanone
CID 58144813

Frequently Asked Questions

What is the IUPAC name of 4-[2-oxo-2-[4-(propan-2-ylsulfonylmethyl)phenyl]ethyl]-N-propan-2-ylbenzenesulfonamide?
The IUPAC name of 4-[2-oxo-2-[4-(propan-2-ylsulfonylmethyl)phenyl]ethyl]-N-propan-2-ylbenzenesulfonamide (CID 58143729) is 4-[2-oxo-2-[4-(propan-2-ylsulfonylmethyl)phenyl]ethyl]-N-propan-2-ylbenzenesulfonamide.
What is the SMILES notation for 4-[2-oxo-2-[4-(propan-2-ylsulfonylmethyl)phenyl]ethyl]-N-propan-2-ylbenzenesulfonamide?
The canonical SMILES for 4-[2-oxo-2-[4-(propan-2-ylsulfonylmethyl)phenyl]ethyl]-N-propan-2-ylbenzenesulfonamide is CC(C)NS(=O)(=O)c1ccc(CC(=O)c2ccc(CS(=O)(=O)C(C)C)cc2)cc1.
What is the InChIKey of 4-[2-oxo-2-[4-(propan-2-ylsulfonylmethyl)phenyl]ethyl]-N-propan-2-ylbenzenesulfonamide?
The InChIKey is JHBHNBYHAXXFRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27NO5S2/c1-15(2)22-29(26,27)20-11-7-17(8-12-20)13-21(23)19-9-5-18(6-10-19)14-28(24,25)16(3)4/h5-12,15-16,22H,13-14H2,1-4H3.
What are the key properties of 4-[2-oxo-2-[4-(propan-2-ylsulfonylmethyl)phenyl]ethyl]-N-propan-2-ylbenzenesulfonamide?
4-[2-oxo-2-[4-(propan-2-ylsulfonylmethyl)phenyl]ethyl]-N-propan-2-ylbenzenesulfonamide has a molecular weight of 437.58 g/mol, XLogP of 3.12, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-oxo-2-[4-(propan-2-ylsulfonylmethyl)phenyl]ethyl]-N-propan-2-ylbenzenesulfonamide is sourced from PubChem (CID 58143729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).