N-(4-bromo-1-methoxybutan-2-yl)-2-phenylpropane-1-sulfonamide

C14H22BrNO3S — CID 106158426

IUPACN-(4-bromo-1-methoxybutan-2-yl)-2-phenylpropane-1-sulfonamide
SMILESCOCC(CCBr)NS(=O)(=O)CC(C)c1ccccc1
InChIInChI=1S/C14H22BrNO3S/c1-12(13-6-4-3-5-7-13)11-20(17,18)16-14(8-9-15)10-19-2/h3-7,12,14,16H,8-11H2,1-2H3
InChIKeyKVHFNSWEKKJGEM-UHFFFAOYSA-N
MW364.31 g/mol
LogP2.51
Rot. Bonds9

About N-(4-bromo-1-methoxybutan-2-yl)-2-phenylpropane-1-sulfonamide

N-(4-bromo-1-methoxybutan-2-yl)-2-phenylpropane-1-sulfonamide (PubChem CID 106158426) has the molecular formula C14H22BrNO3S and a molecular weight of 364.31 g/mol. Its IUPAC name is N-(4-bromo-1-methoxybutan-2-yl)-2-phenylpropane-1-sulfonamide.

Molecular Properties

Compound NameN-(4-bromo-1-methoxybutan-2-yl)-2-phenylpropane-1-sulfonamide
PubChem CID106158426
Molecular FormulaC14H22BrNO3S
Molecular Weight364.31 g/mol
Exact Mass363.05
IUPAC NameN-(4-bromo-1-methoxybutan-2-yl)-2-phenylpropane-1-sulfonamide
SMILESCOCC(CCBr)NS(=O)(=O)CC(C)c1ccccc1
InChIInChI=1S/C14H22BrNO3S/c1-12(13-6-4-3-5-7-13)11-20(17,18)16-14(8-9-15)10-19-2/h3-7,12,14,16H,8-11H2,1-2H3
InChIKeyKVHFNSWEKKJGEM-UHFFFAOYSA-N
XLogP2.51
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.31
LogP ≤ 52.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-(1,3-dihydroxypropan-2-yl)-2-phenylpropane-1-sulfonamide
CID 80686550
N-(4-bromo-1-methoxybutan-2-yl)-3-methylbenzenesulfonamide
CID 106158483
(2S)-4-hydroxy-2-(2-phenylpropylsulfonylamino)butanoic acid
CID 104935033
N-(6-bromohexyl)-2-phenylpropane-1-sulfonamide
CID 107848755
2-(2-phenylpropylsulfonylamino)butanoic acid
CID 80686458
3-(2-phenylpropylsulfonylamino)butanoic acid
CID 80686387
N-(4-bromo-1-methoxybutan-2-yl)-3,4-dichlorobenzenesulfonamide
CID 114151678
N-(4-bromo-1-methoxybutan-2-yl)-1H-imidazole-5-sulfonamide
CID 106158527
N-ethoxy-2-phenylpropane-1-sulfonamide
CID 80686317
N-(1-cyanopropan-2-yl)-2-phenylpropane-1-sulfonamide
CID 80686692
N-(4-amino-1-methoxybutan-2-yl)benzenesulfonamide
CID 114150891
N-(4-bromo-1-methoxybutan-2-yl)-2,5-difluorobenzenesulfonamide
CID 114151665

Frequently Asked Questions

What is the IUPAC name of N-(4-bromo-1-methoxybutan-2-yl)-2-phenylpropane-1-sulfonamide?
The IUPAC name of N-(4-bromo-1-methoxybutan-2-yl)-2-phenylpropane-1-sulfonamide (CID 106158426) is N-(4-bromo-1-methoxybutan-2-yl)-2-phenylpropane-1-sulfonamide.
What is the SMILES notation for N-(4-bromo-1-methoxybutan-2-yl)-2-phenylpropane-1-sulfonamide?
The canonical SMILES for N-(4-bromo-1-methoxybutan-2-yl)-2-phenylpropane-1-sulfonamide is COCC(CCBr)NS(=O)(=O)CC(C)c1ccccc1.
What is the InChIKey of N-(4-bromo-1-methoxybutan-2-yl)-2-phenylpropane-1-sulfonamide?
The InChIKey is KVHFNSWEKKJGEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22BrNO3S/c1-12(13-6-4-3-5-7-13)11-20(17,18)16-14(8-9-15)10-19-2/h3-7,12,14,16H,8-11H2,1-2H3.
What are the key properties of N-(4-bromo-1-methoxybutan-2-yl)-2-phenylpropane-1-sulfonamide?
N-(4-bromo-1-methoxybutan-2-yl)-2-phenylpropane-1-sulfonamide has a molecular weight of 364.31 g/mol, XLogP of 2.51, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-bromo-1-methoxybutan-2-yl)-2-phenylpropane-1-sulfonamide is sourced from PubChem (CID 106158426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).