3-benzylsulfonyl-N-hydroxyheptanamide

C14H21NO4S — CID 10661884

IUPAC3-benzylsulfonyl-N-hydroxyheptanamide
SMILESCCCCC(CC(=O)NO)S(=O)(=O)Cc1ccccc1
InChIInChI=1S/C14H21NO4S/c1-2-3-9-13(10-14(16)15-17)20(18,19)11-12-7-5-4-6-8-12/h4-8,13,17H,2-3,9-11H2,1H3,(H,15,16)
InChIKeyNWWXLBFKXXOEOP-UHFFFAOYSA-N
MW299.39 g/mol
LogP2.06
Rot. Bonds8

About 3-benzylsulfonyl-N-hydroxyheptanamide

3-benzylsulfonyl-N-hydroxyheptanamide (PubChem CID 10661884) has the molecular formula C14H21NO4S and a molecular weight of 299.39 g/mol. Its IUPAC name is 3-benzylsulfonyl-N-hydroxyheptanamide.

Molecular Properties

Compound Name3-benzylsulfonyl-N-hydroxyheptanamide
PubChem CID10661884
Molecular FormulaC14H21NO4S
Molecular Weight299.39 g/mol
Exact Mass299.12
IUPAC Name3-benzylsulfonyl-N-hydroxyheptanamide
SMILESCCCCC(CC(=O)NO)S(=O)(=O)Cc1ccccc1
InChIInChI=1S/C14H21NO4S/c1-2-3-9-13(10-14(16)15-17)20(18,19)11-12-7-5-4-6-8-12/h4-8,13,17H,2-3,9-11H2,1H3,(H,15,16)
InChIKeyNWWXLBFKXXOEOP-UHFFFAOYSA-N
XLogP2.06
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.39
LogP ≤ 52.06
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 3-benzylsulfonyl-N-hydroxyheptanamide?
The IUPAC name of 3-benzylsulfonyl-N-hydroxyheptanamide (CID 10661884) is 3-benzylsulfonyl-N-hydroxyheptanamide.
What is the SMILES notation for 3-benzylsulfonyl-N-hydroxyheptanamide?
The canonical SMILES for 3-benzylsulfonyl-N-hydroxyheptanamide is CCCCC(CC(=O)NO)S(=O)(=O)Cc1ccccc1.
What is the InChIKey of 3-benzylsulfonyl-N-hydroxyheptanamide?
The InChIKey is NWWXLBFKXXOEOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21NO4S/c1-2-3-9-13(10-14(16)15-17)20(18,19)11-12-7-5-4-6-8-12/h4-8,13,17H,2-3,9-11H2,1H3,(H,15,16).
What are the key properties of 3-benzylsulfonyl-N-hydroxyheptanamide?
3-benzylsulfonyl-N-hydroxyheptanamide has a molecular weight of 299.39 g/mol, XLogP of 2.06, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzylsulfonyl-N-hydroxyheptanamide is sourced from PubChem (CID 10661884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).