3-(7-tert-butylsulfonyl-2-oxoheptyl)-N-propan-2-ylbenzamide

C21H33NO4S — CID 58144582

IUPAC3-(7-tert-butylsulfonyl-2-oxoheptyl)-N-propan-2-ylbenzamide
SMILESCC(C)NC(=O)c1cccc(CC(=O)CCCCCS(=O)(=O)C(C)(C)C)c1
InChIInChI=1S/C21H33NO4S/c1-16(2)22-20(24)18-11-9-10-17(14-18)15-19(23)12-7-6-8-13-27(25,26)21(3,4)5/h9-11,14,16H,6-8,12-13,15H2,1-5H3,(H,22,24)
InChIKeyXAWSKCLFKUIGKN-UHFFFAOYSA-N
MW395.57 g/mol
LogP3.71
Rot. Bonds10

About 3-(7-tert-butylsulfonyl-2-oxoheptyl)-N-propan-2-ylbenzamide

3-(7-tert-butylsulfonyl-2-oxoheptyl)-N-propan-2-ylbenzamide (PubChem CID 58144582) has the molecular formula C21H33NO4S and a molecular weight of 395.57 g/mol. Its IUPAC name is 3-(7-tert-butylsulfonyl-2-oxoheptyl)-N-propan-2-ylbenzamide.

Molecular Properties

Compound Name3-(7-tert-butylsulfonyl-2-oxoheptyl)-N-propan-2-ylbenzamide
PubChem CID58144582
Molecular FormulaC21H33NO4S
Molecular Weight395.57 g/mol
Exact Mass395.21
IUPAC Name3-(7-tert-butylsulfonyl-2-oxoheptyl)-N-propan-2-ylbenzamide
SMILESCC(C)NC(=O)c1cccc(CC(=O)CCCCCS(=O)(=O)C(C)(C)C)c1
InChIInChI=1S/C21H33NO4S/c1-16(2)22-20(24)18-11-9-10-17(14-18)15-19(23)12-7-6-8-13-27(25,26)21(3,4)5/h9-11,14,16H,6-8,12-13,15H2,1-5H3,(H,22,24)
InChIKeyXAWSKCLFKUIGKN-UHFFFAOYSA-N
XLogP3.71
TPSA80.31 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.57
LogP ≤ 53.71
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

1-(3-acetylphenyl)-7-tert-butylsulfonylheptan-2-one
CID 58143744
3-[2-[4-(tert-butylsulfonylmethyl)phenyl]-2-oxoethyl]-N-propan-2-ylbenzamide
CID 58145111
7-tert-butylsulfonyl-1-(3,4-difluorophenyl)heptan-2-one
CID 58144291
3-[2-[4-(tert-butylsulfonylmethyl)cyclohexyl]ethyl]-N-propan-2-ylbenzamide
CID 59545980
5-(7-tert-butylsulfonyl-2-oxoheptyl)-2-methylisoindole-1,3-dione
CID 58145164
3-[3-(methanesulfonamido)propyl]-N-propan-2-ylbenzamide
CID 173042024
1-(3-chlorophenyl)-7-propan-2-ylsulfonylheptan-2-one
CID 58144407
ethane;3-(formamidomethyl)-N-propan-2-ylbenzamide
CID 143975771
3-(benzylamino)benzoic acid;3-(benzylamino)-N-propan-2-ylbenzamide
CID 158813508
3-(aminomethyl)-N-butan-2-ylbenzamide
CID 16778307
7-tert-butylsulfonyl-1-(1,4-dimethyl-2,3-dihydro-1H-inden-5-yl)heptan-2-one
CID 58145118
3-(chloromethyl)-N-(3,3-dimethylbutan-2-yl)benzamide
CID 104827955

Frequently Asked Questions

What is the IUPAC name of 3-(7-tert-butylsulfonyl-2-oxoheptyl)-N-propan-2-ylbenzamide?
The IUPAC name of 3-(7-tert-butylsulfonyl-2-oxoheptyl)-N-propan-2-ylbenzamide (CID 58144582) is 3-(7-tert-butylsulfonyl-2-oxoheptyl)-N-propan-2-ylbenzamide.
What is the SMILES notation for 3-(7-tert-butylsulfonyl-2-oxoheptyl)-N-propan-2-ylbenzamide?
The canonical SMILES for 3-(7-tert-butylsulfonyl-2-oxoheptyl)-N-propan-2-ylbenzamide is CC(C)NC(=O)c1cccc(CC(=O)CCCCCS(=O)(=O)C(C)(C)C)c1.
What is the InChIKey of 3-(7-tert-butylsulfonyl-2-oxoheptyl)-N-propan-2-ylbenzamide?
The InChIKey is XAWSKCLFKUIGKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H33NO4S/c1-16(2)22-20(24)18-11-9-10-17(14-18)15-19(23)12-7-6-8-13-27(25,26)21(3,4)5/h9-11,14,16H,6-8,12-13,15H2,1-5H3,(H,22,24).
What are the key properties of 3-(7-tert-butylsulfonyl-2-oxoheptyl)-N-propan-2-ylbenzamide?
3-(7-tert-butylsulfonyl-2-oxoheptyl)-N-propan-2-ylbenzamide has a molecular weight of 395.57 g/mol, XLogP of 3.71, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(7-tert-butylsulfonyl-2-oxoheptyl)-N-propan-2-ylbenzamide is sourced from PubChem (CID 58144582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).