N-[4-(4-bromophenyl)butan-2-yl]-2-(2-methoxyethoxy)ethanesulfonamide

C15H24BrNO4S — CID 110628539

IUPACN-[4-(4-bromophenyl)butan-2-yl]-2-(2-methoxyethoxy)ethanesulfonamide
SMILESCOCCOCCS(=O)(=O)NC(C)CCc1ccc(Br)cc1
InChIInChI=1S/C15H24BrNO4S/c1-13(3-4-14-5-7-15(16)8-6-14)17-22(18,19)12-11-21-10-9-20-2/h5-8,13,17H,3-4,9-12H2,1-2H3
InChIKeyIKVHHXZHKVHWAD-UHFFFAOYSA-N
MW394.33 g/mol
LogP2.35
Rot. Bonds11

About N-[4-(4-bromophenyl)butan-2-yl]-2-(2-methoxyethoxy)ethanesulfonamide

N-[4-(4-bromophenyl)butan-2-yl]-2-(2-methoxyethoxy)ethanesulfonamide (PubChem CID 110628539) has the molecular formula C15H24BrNO4S and a molecular weight of 394.33 g/mol. Its IUPAC name is N-[4-(4-bromophenyl)butan-2-yl]-2-(2-methoxyethoxy)ethanesulfonamide.

Molecular Properties

Compound NameN-[4-(4-bromophenyl)butan-2-yl]-2-(2-methoxyethoxy)ethanesulfonamide
PubChem CID110628539
Molecular FormulaC15H24BrNO4S
Molecular Weight394.33 g/mol
Exact Mass393.06
IUPAC NameN-[4-(4-bromophenyl)butan-2-yl]-2-(2-methoxyethoxy)ethanesulfonamide
SMILESCOCCOCCS(=O)(=O)NC(C)CCc1ccc(Br)cc1
InChIInChI=1S/C15H24BrNO4S/c1-13(3-4-14-5-7-15(16)8-6-14)17-22(18,19)12-11-21-10-9-20-2/h5-8,13,17H,3-4,9-12H2,1-2H3
InChIKeyIKVHHXZHKVHWAD-UHFFFAOYSA-N
XLogP2.35
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.33
LogP ≤ 52.35
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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Frequently Asked Questions

What is the IUPAC name of N-[4-(4-bromophenyl)butan-2-yl]-2-(2-methoxyethoxy)ethanesulfonamide?
The IUPAC name of N-[4-(4-bromophenyl)butan-2-yl]-2-(2-methoxyethoxy)ethanesulfonamide (CID 110628539) is N-[4-(4-bromophenyl)butan-2-yl]-2-(2-methoxyethoxy)ethanesulfonamide.
What is the SMILES notation for N-[4-(4-bromophenyl)butan-2-yl]-2-(2-methoxyethoxy)ethanesulfonamide?
The canonical SMILES for N-[4-(4-bromophenyl)butan-2-yl]-2-(2-methoxyethoxy)ethanesulfonamide is COCCOCCS(=O)(=O)NC(C)CCc1ccc(Br)cc1.
What is the InChIKey of N-[4-(4-bromophenyl)butan-2-yl]-2-(2-methoxyethoxy)ethanesulfonamide?
The InChIKey is IKVHHXZHKVHWAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H24BrNO4S/c1-13(3-4-14-5-7-15(16)8-6-14)17-22(18,19)12-11-21-10-9-20-2/h5-8,13,17H,3-4,9-12H2,1-2H3.
What are the key properties of N-[4-(4-bromophenyl)butan-2-yl]-2-(2-methoxyethoxy)ethanesulfonamide?
N-[4-(4-bromophenyl)butan-2-yl]-2-(2-methoxyethoxy)ethanesulfonamide has a molecular weight of 394.33 g/mol, XLogP of 2.35, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(4-bromophenyl)butan-2-yl]-2-(2-methoxyethoxy)ethanesulfonamide is sourced from PubChem (CID 110628539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).