4-[4-(cyclohepten-1-yl)phenyl]-N-hydroxy-2-methyl-2-methylsulfonylbutanamide

C19H27NO4S — CID 86668776

IUPAC4-[4-(cyclohepten-1-yl)phenyl]-N-hydroxy-2-methyl-2-methylsulfonylbutanamide
SMILESCC(CCc1ccc(C2=CCCCCC2)cc1)(C(=O)NO)S(C)(=O)=O
InChIInChI=1S/C19H27NO4S/c1-19(18(21)20-22,25(2,23)24)14-13-15-9-11-17(12-10-15)16-7-5-3-4-6-8-16/h7,9-12,22H,3-6,8,13-14H2,1-2H3,(H,20,21)
InChIKeyVTYNJHSKPAICEB-UHFFFAOYSA-N
MW365.50 g/mol
LogP3.28
Rot. Bonds6

About 4-[4-(cyclohepten-1-yl)phenyl]-N-hydroxy-2-methyl-2-methylsulfonylbutanamide

4-[4-(cyclohepten-1-yl)phenyl]-N-hydroxy-2-methyl-2-methylsulfonylbutanamide (PubChem CID 86668776) has the molecular formula C19H27NO4S and a molecular weight of 365.50 g/mol. Its IUPAC name is 4-[4-(cyclohepten-1-yl)phenyl]-N-hydroxy-2-methyl-2-methylsulfonylbutanamide.

Molecular Properties

Compound Name4-[4-(cyclohepten-1-yl)phenyl]-N-hydroxy-2-methyl-2-methylsulfonylbutanamide
PubChem CID86668776
Molecular FormulaC19H27NO4S
Molecular Weight365.50 g/mol
Exact Mass365.17
IUPAC Name4-[4-(cyclohepten-1-yl)phenyl]-N-hydroxy-2-methyl-2-methylsulfonylbutanamide
SMILESCC(CCc1ccc(C2=CCCCCC2)cc1)(C(=O)NO)S(C)(=O)=O
InChIInChI=1S/C19H27NO4S/c1-19(18(21)20-22,25(2,23)24)14-13-15-9-11-17(12-10-15)16-7-5-3-4-6-8-16/h7,9-12,22H,3-6,8,13-14H2,1-2H3,(H,20,21)
InChIKeyVTYNJHSKPAICEB-UHFFFAOYSA-N
XLogP3.28
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.50
LogP ≤ 53.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[4-(cyclohepten-1-yl)phenyl]-N-hydroxy-2-methyl-2-methylsulfonylbutanamide?
The IUPAC name of 4-[4-(cyclohepten-1-yl)phenyl]-N-hydroxy-2-methyl-2-methylsulfonylbutanamide (CID 86668776) is 4-[4-(cyclohepten-1-yl)phenyl]-N-hydroxy-2-methyl-2-methylsulfonylbutanamide.
What is the SMILES notation for 4-[4-(cyclohepten-1-yl)phenyl]-N-hydroxy-2-methyl-2-methylsulfonylbutanamide?
The canonical SMILES for 4-[4-(cyclohepten-1-yl)phenyl]-N-hydroxy-2-methyl-2-methylsulfonylbutanamide is CC(CCc1ccc(C2=CCCCCC2)cc1)(C(=O)NO)S(C)(=O)=O.
What is the InChIKey of 4-[4-(cyclohepten-1-yl)phenyl]-N-hydroxy-2-methyl-2-methylsulfonylbutanamide?
The InChIKey is VTYNJHSKPAICEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27NO4S/c1-19(18(21)20-22,25(2,23)24)14-13-15-9-11-17(12-10-15)16-7-5-3-4-6-8-16/h7,9-12,22H,3-6,8,13-14H2,1-2H3,(H,20,21).
What are the key properties of 4-[4-(cyclohepten-1-yl)phenyl]-N-hydroxy-2-methyl-2-methylsulfonylbutanamide?
4-[4-(cyclohepten-1-yl)phenyl]-N-hydroxy-2-methyl-2-methylsulfonylbutanamide has a molecular weight of 365.50 g/mol, XLogP of 3.28, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(cyclohepten-1-yl)phenyl]-N-hydroxy-2-methyl-2-methylsulfonylbutanamide is sourced from PubChem (CID 86668776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).