4-(2-oxo-7-propan-2-ylsulfonylheptyl)-N-propan-2-ylbenzenesulfonamide

C19H31NO5S2 — CID 58145480

IUPAC4-(2-oxo-7-propan-2-ylsulfonylheptyl)-N-propan-2-ylbenzenesulfonamide
SMILESCC(C)NS(=O)(=O)c1ccc(CC(=O)CCCCCS(=O)(=O)C(C)C)cc1
InChIInChI=1S/C19H31NO5S2/c1-15(2)20-27(24,25)19-11-9-17(10-12-19)14-18(21)8-6-5-7-13-26(22,23)16(3)4/h9-12,15-16,20H,5-8,13-14H2,1-4H3
InChIKeyCUSRTPADXXNHCF-UHFFFAOYSA-N
MW417.59 g/mol
LogP2.87
Rot. Bonds12

About 4-(2-oxo-7-propan-2-ylsulfonylheptyl)-N-propan-2-ylbenzenesulfonamide

4-(2-oxo-7-propan-2-ylsulfonylheptyl)-N-propan-2-ylbenzenesulfonamide (PubChem CID 58145480) has the molecular formula C19H31NO5S2 and a molecular weight of 417.59 g/mol. Its IUPAC name is 4-(2-oxo-7-propan-2-ylsulfonylheptyl)-N-propan-2-ylbenzenesulfonamide.

Molecular Properties

Compound Name4-(2-oxo-7-propan-2-ylsulfonylheptyl)-N-propan-2-ylbenzenesulfonamide
PubChem CID58145480
Molecular FormulaC19H31NO5S2
Molecular Weight417.59 g/mol
Exact Mass417.16
IUPAC Name4-(2-oxo-7-propan-2-ylsulfonylheptyl)-N-propan-2-ylbenzenesulfonamide
SMILESCC(C)NS(=O)(=O)c1ccc(CC(=O)CCCCCS(=O)(=O)C(C)C)cc1
InChIInChI=1S/C19H31NO5S2/c1-15(2)20-27(24,25)19-11-9-17(10-12-19)14-18(21)8-6-5-7-13-26(22,23)16(3)4/h9-12,15-16,20H,5-8,13-14H2,1-4H3
InChIKeyCUSRTPADXXNHCF-UHFFFAOYSA-N
XLogP2.87
TPSA97.38 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.59
LogP ≤ 52.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-(4-phenoxyphenyl)-7-propan-2-ylsulfonylheptan-2-one
CID 58145546
4-[2-oxo-2-[4-(propan-2-ylsulfonylmethyl)phenyl]ethyl]-N-propan-2-ylbenzenesulfonamide
CID 58143729
1-(3-chlorophenyl)-7-propan-2-ylsulfonylheptan-2-one
CID 58144407
1-(3,4-diethoxyphenyl)-7-propan-2-ylsulfonylheptan-2-one
CID 58144729
1-[4-(3,6-dihydro-2H-pyridin-1-yl)phenyl]-7-propan-2-ylsulfonylheptan-2-one
CID 58143978
1-(2-fluoro-2,3-dihydro-1H-inden-5-yl)-7-propan-2-ylsulfonylheptan-2-one
CID 58144512
N,N'-bis[4-(propan-2-ylsulfamoyl)phenyl]nonanediamide
CID 4924725
1-phenyl-11-propan-2-ylsulfonylundecan-6-one
CID 58144246
1-[4-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]phenyl]-7-propan-2-ylsulfonylheptan-2-one
CID 58145755
4-(2-methylpropyl)-N-propan-2-ylbenzenesulfonamide
CID 19681167
4-methyl-N-(4-oxo-5-phenylpentan-2-yl)benzenesulfonamide
CID 11301998
5-(2-oxo-7-propan-2-ylsulfonylheptyl)-2-(4-propan-2-ylphenyl)isoindole-1,3-dione
CID 58145441

Frequently Asked Questions

What is the IUPAC name of 4-(2-oxo-7-propan-2-ylsulfonylheptyl)-N-propan-2-ylbenzenesulfonamide?
The IUPAC name of 4-(2-oxo-7-propan-2-ylsulfonylheptyl)-N-propan-2-ylbenzenesulfonamide (CID 58145480) is 4-(2-oxo-7-propan-2-ylsulfonylheptyl)-N-propan-2-ylbenzenesulfonamide.
What is the SMILES notation for 4-(2-oxo-7-propan-2-ylsulfonylheptyl)-N-propan-2-ylbenzenesulfonamide?
The canonical SMILES for 4-(2-oxo-7-propan-2-ylsulfonylheptyl)-N-propan-2-ylbenzenesulfonamide is CC(C)NS(=O)(=O)c1ccc(CC(=O)CCCCCS(=O)(=O)C(C)C)cc1.
What is the InChIKey of 4-(2-oxo-7-propan-2-ylsulfonylheptyl)-N-propan-2-ylbenzenesulfonamide?
The InChIKey is CUSRTPADXXNHCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H31NO5S2/c1-15(2)20-27(24,25)19-11-9-17(10-12-19)14-18(21)8-6-5-7-13-26(22,23)16(3)4/h9-12,15-16,20H,5-8,13-14H2,1-4H3.
What are the key properties of 4-(2-oxo-7-propan-2-ylsulfonylheptyl)-N-propan-2-ylbenzenesulfonamide?
4-(2-oxo-7-propan-2-ylsulfonylheptyl)-N-propan-2-ylbenzenesulfonamide has a molecular weight of 417.59 g/mol, XLogP of 2.87, 12 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-oxo-7-propan-2-ylsulfonylheptyl)-N-propan-2-ylbenzenesulfonamide is sourced from PubChem (CID 58145480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).