3-(4-bromophenyl)sulfinyl-N-hydroxyheptanamide

C13H18BrNO3S — CID 10689044

IUPAC3-(4-bromophenyl)sulfinyl-N-hydroxyheptanamide
SMILESCCCCC(CC(=O)NO)S(=O)c1ccc(Br)cc1
InChIInChI=1S/C13H18BrNO3S/c1-2-3-4-12(9-13(16)15-17)19(18)11-7-5-10(14)6-8-11/h5-8,12,17H,2-4,9H2,1H3,(H,15,16)
InChIKeySPLASNJPKRQCNT-UHFFFAOYSA-N
MW348.26 g/mol
LogP3.01
Rot. Bonds7

About 3-(4-bromophenyl)sulfinyl-N-hydroxyheptanamide

3-(4-bromophenyl)sulfinyl-N-hydroxyheptanamide (PubChem CID 10689044) has the molecular formula C13H18BrNO3S and a molecular weight of 348.26 g/mol. Its IUPAC name is 3-(4-bromophenyl)sulfinyl-N-hydroxyheptanamide.

Molecular Properties

Compound Name3-(4-bromophenyl)sulfinyl-N-hydroxyheptanamide
PubChem CID10689044
Molecular FormulaC13H18BrNO3S
Molecular Weight348.26 g/mol
Exact Mass347.02
IUPAC Name3-(4-bromophenyl)sulfinyl-N-hydroxyheptanamide
SMILESCCCCC(CC(=O)NO)S(=O)c1ccc(Br)cc1
InChIInChI=1S/C13H18BrNO3S/c1-2-3-4-12(9-13(16)15-17)19(18)11-7-5-10(14)6-8-11/h5-8,12,17H,2-4,9H2,1H3,(H,15,16)
InChIKeySPLASNJPKRQCNT-UHFFFAOYSA-N
XLogP3.01
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.26
LogP ≤ 53.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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-(4-bromophenyl)sulfinyl-N-hydroxyheptanamide?
The IUPAC name of 3-(4-bromophenyl)sulfinyl-N-hydroxyheptanamide (CID 10689044) is 3-(4-bromophenyl)sulfinyl-N-hydroxyheptanamide.
What is the SMILES notation for 3-(4-bromophenyl)sulfinyl-N-hydroxyheptanamide?
The canonical SMILES for 3-(4-bromophenyl)sulfinyl-N-hydroxyheptanamide is CCCCC(CC(=O)NO)S(=O)c1ccc(Br)cc1.
What is the InChIKey of 3-(4-bromophenyl)sulfinyl-N-hydroxyheptanamide?
The InChIKey is SPLASNJPKRQCNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18BrNO3S/c1-2-3-4-12(9-13(16)15-17)19(18)11-7-5-10(14)6-8-11/h5-8,12,17H,2-4,9H2,1H3,(H,15,16).
What are the key properties of 3-(4-bromophenyl)sulfinyl-N-hydroxyheptanamide?
3-(4-bromophenyl)sulfinyl-N-hydroxyheptanamide has a molecular weight of 348.26 g/mol, XLogP of 3.01, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-bromophenyl)sulfinyl-N-hydroxyheptanamide is sourced from PubChem (CID 10689044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).