4-(bromomethyl)-N-butan-2-yl-N-butylbenzenesulfonamide

C15H24BrNO2S — CID 65480214

IUPAC4-(bromomethyl)-N-butan-2-yl-N-butylbenzenesulfonamide
SMILESCCCCN(C(C)CC)S(=O)(=O)c1ccc(CBr)cc1
InChIInChI=1S/C15H24BrNO2S/c1-4-6-11-17(13(3)5-2)20(18,19)15-9-7-14(12-16)8-10-15/h7-10,13H,4-6,11-12H2,1-3H3
InChIKeyOQOIMFIDZALVDG-UHFFFAOYSA-N
MW362.33 g/mol
LogP4.17
Rot. Bonds8

About 4-(bromomethyl)-N-butan-2-yl-N-butylbenzenesulfonamide

4-(bromomethyl)-N-butan-2-yl-N-butylbenzenesulfonamide (PubChem CID 65480214) has the molecular formula C15H24BrNO2S and a molecular weight of 362.33 g/mol. Its IUPAC name is 4-(bromomethyl)-N-butan-2-yl-N-butylbenzenesulfonamide.

Molecular Properties

Compound Name4-(bromomethyl)-N-butan-2-yl-N-butylbenzenesulfonamide
PubChem CID65480214
Molecular FormulaC15H24BrNO2S
Molecular Weight362.33 g/mol
Exact Mass361.07
IUPAC Name4-(bromomethyl)-N-butan-2-yl-N-butylbenzenesulfonamide
SMILESCCCCN(C(C)CC)S(=O)(=O)c1ccc(CBr)cc1
InChIInChI=1S/C15H24BrNO2S/c1-4-6-11-17(13(3)5-2)20(18,19)15-9-7-14(12-16)8-10-15/h7-10,13H,4-6,11-12H2,1-3H3
InChIKeyOQOIMFIDZALVDG-UHFFFAOYSA-N
XLogP4.17
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.33
LogP ≤ 54.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(bromomethyl)-N-butan-2-yl-N-butylbenzenesulfonamide?
The IUPAC name of 4-(bromomethyl)-N-butan-2-yl-N-butylbenzenesulfonamide (CID 65480214) is 4-(bromomethyl)-N-butan-2-yl-N-butylbenzenesulfonamide.
What is the SMILES notation for 4-(bromomethyl)-N-butan-2-yl-N-butylbenzenesulfonamide?
The canonical SMILES for 4-(bromomethyl)-N-butan-2-yl-N-butylbenzenesulfonamide is CCCCN(C(C)CC)S(=O)(=O)c1ccc(CBr)cc1.
What is the InChIKey of 4-(bromomethyl)-N-butan-2-yl-N-butylbenzenesulfonamide?
The InChIKey is OQOIMFIDZALVDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H24BrNO2S/c1-4-6-11-17(13(3)5-2)20(18,19)15-9-7-14(12-16)8-10-15/h7-10,13H,4-6,11-12H2,1-3H3.
What are the key properties of 4-(bromomethyl)-N-butan-2-yl-N-butylbenzenesulfonamide?
4-(bromomethyl)-N-butan-2-yl-N-butylbenzenesulfonamide has a molecular weight of 362.33 g/mol, XLogP of 4.17, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(bromomethyl)-N-butan-2-yl-N-butylbenzenesulfonamide is sourced from PubChem (CID 65480214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).