N-(2-bromo-4,4-dimethylpentyl)-2-phenylpropane-1-sulfonamide

C16H26BrNO2S — CID 107158108

IUPACN-(2-bromo-4,4-dimethylpentyl)-2-phenylpropane-1-sulfonamide
SMILESCC(CS(=O)(=O)NCC(Br)CC(C)(C)C)c1ccccc1
InChIInChI=1S/C16H26BrNO2S/c1-13(14-8-6-5-7-9-14)12-21(19,20)18-11-15(17)10-16(2,3)4/h5-9,13,15,18H,10-12H2,1-4H3
InChIKeyYXAAURKIVUXZLG-UHFFFAOYSA-N
MW376.36 g/mol
LogP3.91
Rot. Bonds7

About N-(2-bromo-4,4-dimethylpentyl)-2-phenylpropane-1-sulfonamide

N-(2-bromo-4,4-dimethylpentyl)-2-phenylpropane-1-sulfonamide (PubChem CID 107158108) has the molecular formula C16H26BrNO2S and a molecular weight of 376.36 g/mol. Its IUPAC name is N-(2-bromo-4,4-dimethylpentyl)-2-phenylpropane-1-sulfonamide.

Molecular Properties

Compound NameN-(2-bromo-4,4-dimethylpentyl)-2-phenylpropane-1-sulfonamide
PubChem CID107158108
Molecular FormulaC16H26BrNO2S
Molecular Weight376.36 g/mol
Exact Mass375.09
IUPAC NameN-(2-bromo-4,4-dimethylpentyl)-2-phenylpropane-1-sulfonamide
SMILESCC(CS(=O)(=O)NCC(Br)CC(C)(C)C)c1ccccc1
InChIInChI=1S/C16H26BrNO2S/c1-13(14-8-6-5-7-9-14)12-21(19,20)18-11-15(17)10-16(2,3)4/h5-9,13,15,18H,10-12H2,1-4H3
InChIKeyYXAAURKIVUXZLG-UHFFFAOYSA-N
XLogP3.91
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.36
LogP ≤ 53.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-(3-hydroxy-2-methylpropyl)-2-phenylpropane-1-sulfonamide
CID 80686189
N-(2-amino-2-methylpropyl)-2-phenylpropane-1-sulfonamide
CID 113282766
N-(4-bromo-2,2-dimethylbutyl)-2-phenylpropane-1-sulfonamide
CID 106145736
2-methyl-2-(2-phenylpropylsulfonylamino)propanoic acid
CID 80686315
N-(2-chloro-4-methylpentyl)-2-phenylpropane-1-sulfonamide
CID 107158308
N-(1-hydroxy-2-methylpropan-2-yl)-2-phenylpropane-1-sulfonamide
CID 80686473
N-(2-cyclopropyl-2-hydroxyethyl)-2-phenylpropane-1-sulfonamide
CID 80685968
N-(2-chloropentyl)-2-phenylpropane-1-sulfonamide
CID 113496582
N-(2-oxopropyl)-2-phenylpropane-1-sulfonamide
CID 80686698
N-(6-bromohexyl)-2-phenylpropane-1-sulfonamide
CID 107848755
N-(2-bromo-4,4-dimethylpentyl)-3-methylbutane-1-sulfonamide
CID 107158135
2-(2-phenylpropylsulfonylamino)ethanesulfonyl chloride
CID 81358184

Frequently Asked Questions

What is the IUPAC name of N-(2-bromo-4,4-dimethylpentyl)-2-phenylpropane-1-sulfonamide?
The IUPAC name of N-(2-bromo-4,4-dimethylpentyl)-2-phenylpropane-1-sulfonamide (CID 107158108) is N-(2-bromo-4,4-dimethylpentyl)-2-phenylpropane-1-sulfonamide.
What is the SMILES notation for N-(2-bromo-4,4-dimethylpentyl)-2-phenylpropane-1-sulfonamide?
The canonical SMILES for N-(2-bromo-4,4-dimethylpentyl)-2-phenylpropane-1-sulfonamide is CC(CS(=O)(=O)NCC(Br)CC(C)(C)C)c1ccccc1.
What is the InChIKey of N-(2-bromo-4,4-dimethylpentyl)-2-phenylpropane-1-sulfonamide?
The InChIKey is YXAAURKIVUXZLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26BrNO2S/c1-13(14-8-6-5-7-9-14)12-21(19,20)18-11-15(17)10-16(2,3)4/h5-9,13,15,18H,10-12H2,1-4H3.
What are the key properties of N-(2-bromo-4,4-dimethylpentyl)-2-phenylpropane-1-sulfonamide?
N-(2-bromo-4,4-dimethylpentyl)-2-phenylpropane-1-sulfonamide has a molecular weight of 376.36 g/mol, XLogP of 3.91, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-bromo-4,4-dimethylpentyl)-2-phenylpropane-1-sulfonamide is sourced from PubChem (CID 107158108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).