N-[3-(bromomethyl)phenyl]-2-phenylpropane-1-sulfonamide

C16H18BrNO2S — CID 114298896

IUPACN-[3-(bromomethyl)phenyl]-2-phenylpropane-1-sulfonamide
SMILESCC(CS(=O)(=O)Nc1cccc(CBr)c1)c1ccccc1
InChIInChI=1S/C16H18BrNO2S/c1-13(15-7-3-2-4-8-15)12-21(19,20)18-16-9-5-6-14(10-16)11-17/h2-10,13,18H,11-12H2,1H3
InChIKeyOUPQGHOVBJOBNL-UHFFFAOYSA-N
MW368.30 g/mol
LogP4.13
Rot. Bonds6

About N-[3-(bromomethyl)phenyl]-2-phenylpropane-1-sulfonamide

N-[3-(bromomethyl)phenyl]-2-phenylpropane-1-sulfonamide (PubChem CID 114298896) has the molecular formula C16H18BrNO2S and a molecular weight of 368.30 g/mol. Its IUPAC name is N-[3-(bromomethyl)phenyl]-2-phenylpropane-1-sulfonamide.

Molecular Properties

Compound NameN-[3-(bromomethyl)phenyl]-2-phenylpropane-1-sulfonamide
PubChem CID114298896
Molecular FormulaC16H18BrNO2S
Molecular Weight368.30 g/mol
Exact Mass367.02
IUPAC NameN-[3-(bromomethyl)phenyl]-2-phenylpropane-1-sulfonamide
SMILESCC(CS(=O)(=O)Nc1cccc(CBr)c1)c1ccccc1
InChIInChI=1S/C16H18BrNO2S/c1-13(15-7-3-2-4-8-15)12-21(19,20)18-16-9-5-6-14(10-16)11-17/h2-10,13,18H,11-12H2,1H3
InChIKeyOUPQGHOVBJOBNL-UHFFFAOYSA-N
XLogP4.13
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.30
LogP ≤ 54.13
H-Bond Donors ≤ 51
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 N-[3-(bromomethyl)phenyl]-2-phenylpropane-1-sulfonamide?
The IUPAC name of N-[3-(bromomethyl)phenyl]-2-phenylpropane-1-sulfonamide (CID 114298896) is N-[3-(bromomethyl)phenyl]-2-phenylpropane-1-sulfonamide.
What is the SMILES notation for N-[3-(bromomethyl)phenyl]-2-phenylpropane-1-sulfonamide?
The canonical SMILES for N-[3-(bromomethyl)phenyl]-2-phenylpropane-1-sulfonamide is CC(CS(=O)(=O)Nc1cccc(CBr)c1)c1ccccc1.
What is the InChIKey of N-[3-(bromomethyl)phenyl]-2-phenylpropane-1-sulfonamide?
The InChIKey is OUPQGHOVBJOBNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18BrNO2S/c1-13(15-7-3-2-4-8-15)12-21(19,20)18-16-9-5-6-14(10-16)11-17/h2-10,13,18H,11-12H2,1H3.
What are the key properties of N-[3-(bromomethyl)phenyl]-2-phenylpropane-1-sulfonamide?
N-[3-(bromomethyl)phenyl]-2-phenylpropane-1-sulfonamide has a molecular weight of 368.30 g/mol, XLogP of 4.13, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(bromomethyl)phenyl]-2-phenylpropane-1-sulfonamide is sourced from PubChem (CID 114298896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).