N-tert-butyl-4-(7-tert-butylsulfonyl-2-oxoheptyl)benzamide

C22H35NO4S — CID 58145236

IUPACN-tert-butyl-4-(7-tert-butylsulfonyl-2-oxoheptyl)benzamide
SMILESCC(C)(C)NC(=O)c1ccc(CC(=O)CCCCCS(=O)(=O)C(C)(C)C)cc1
InChIInChI=1S/C22H35NO4S/c1-21(2,3)23-20(25)18-13-11-17(12-14-18)16-19(24)10-8-7-9-15-28(26,27)22(4,5)6/h11-14H,7-10,15-16H2,1-6H3,(H,23,25)
InChIKeyVLLWTHOBZMGODJ-UHFFFAOYSA-N
MW409.59 g/mol
LogP4.10
Rot. Bonds9

About N-tert-butyl-4-(7-tert-butylsulfonyl-2-oxoheptyl)benzamide

N-tert-butyl-4-(7-tert-butylsulfonyl-2-oxoheptyl)benzamide (PubChem CID 58145236) has the molecular formula C22H35NO4S and a molecular weight of 409.59 g/mol. Its IUPAC name is N-tert-butyl-4-(7-tert-butylsulfonyl-2-oxoheptyl)benzamide.

Molecular Properties

Compound NameN-tert-butyl-4-(7-tert-butylsulfonyl-2-oxoheptyl)benzamide
PubChem CID58145236
Molecular FormulaC22H35NO4S
Molecular Weight409.59 g/mol
Exact Mass409.23
IUPAC NameN-tert-butyl-4-(7-tert-butylsulfonyl-2-oxoheptyl)benzamide
SMILESCC(C)(C)NC(=O)c1ccc(CC(=O)CCCCCS(=O)(=O)C(C)(C)C)cc1
InChIInChI=1S/C22H35NO4S/c1-21(2,3)23-20(25)18-13-11-17(12-14-18)16-19(24)10-8-7-9-15-28(26,27)22(4,5)6/h11-14H,7-10,15-16H2,1-6H3,(H,23,25)
InChIKeyVLLWTHOBZMGODJ-UHFFFAOYSA-N
XLogP4.10
TPSA80.31 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.59
LogP ≤ 54.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

7-tert-butylsulfonyl-1-(3,4-difluorophenyl)heptan-2-one
CID 58144291
1-(3-acetylphenyl)-7-tert-butylsulfonylheptan-2-one
CID 58143744
3-(7-tert-butylsulfonyl-2-oxoheptyl)-N-propan-2-ylbenzamide
CID 58144582
5-(7-tert-butylsulfonyl-2-oxoheptyl)-2-methylisoindole-1,3-dione
CID 58145164
4-(2-amino-2-sulfanylideneethyl)-N-tert-butylbenzamide
CID 82178859
7-tert-butylsulfonyl-1-[4-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]phenyl]heptan-2-one
CID 58144917
7-tert-butylsulfonyl-1-(1,4-dimethyl-2,3-dihydro-1H-inden-5-yl)heptan-2-one
CID 58145118
N-tert-butyl-4-[(dimethylamino)methyl]benzamide
CID 60699335
5-methylsulfonyl-1-[4-(trifluoromethyl)phenyl]pentan-2-one
CID 114965023
8-tert-butylsulfonyl-1-(3,4,5-trimethoxyphenyl)octan-3-one
CID 58144175
4-(2-oxo-7-propan-2-ylsulfonylheptyl)-N-propan-2-ylbenzenesulfonamide
CID 58145480
7-tert-butylsulfonyl-1-[5-(2-methylphenyl)pyrazin-2-yl]heptan-2-one
CID 58145429

Frequently Asked Questions

What is the IUPAC name of N-tert-butyl-4-(7-tert-butylsulfonyl-2-oxoheptyl)benzamide?
The IUPAC name of N-tert-butyl-4-(7-tert-butylsulfonyl-2-oxoheptyl)benzamide (CID 58145236) is N-tert-butyl-4-(7-tert-butylsulfonyl-2-oxoheptyl)benzamide.
What is the SMILES notation for N-tert-butyl-4-(7-tert-butylsulfonyl-2-oxoheptyl)benzamide?
The canonical SMILES for N-tert-butyl-4-(7-tert-butylsulfonyl-2-oxoheptyl)benzamide is CC(C)(C)NC(=O)c1ccc(CC(=O)CCCCCS(=O)(=O)C(C)(C)C)cc1.
What is the InChIKey of N-tert-butyl-4-(7-tert-butylsulfonyl-2-oxoheptyl)benzamide?
The InChIKey is VLLWTHOBZMGODJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H35NO4S/c1-21(2,3)23-20(25)18-13-11-17(12-14-18)16-19(24)10-8-7-9-15-28(26,27)22(4,5)6/h11-14H,7-10,15-16H2,1-6H3,(H,23,25).
What are the key properties of N-tert-butyl-4-(7-tert-butylsulfonyl-2-oxoheptyl)benzamide?
N-tert-butyl-4-(7-tert-butylsulfonyl-2-oxoheptyl)benzamide has a molecular weight of 409.59 g/mol, XLogP of 4.10, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-tert-butyl-4-(7-tert-butylsulfonyl-2-oxoheptyl)benzamide is sourced from PubChem (CID 58145236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).