4-(bromomethyl)-N-(2-phenylcyclopropyl)benzenesulfonamide

C16H16BrNO2S — CID 65480037

IUPAC4-(bromomethyl)-N-(2-phenylcyclopropyl)benzenesulfonamide
SMILESO=S(=O)(NC1CC1c1ccccc1)c1ccc(CBr)cc1
InChIInChI=1S/C16H16BrNO2S/c17-11-12-6-8-14(9-7-12)21(19,20)18-16-10-15(16)13-4-2-1-3-5-13/h1-9,15-16,18H,10-11H2
InChIKeyQMPBWELOUUGFEL-UHFFFAOYSA-N
MW366.28 g/mol
LogP3.42
Rot. Bonds5

About 4-(bromomethyl)-N-(2-phenylcyclopropyl)benzenesulfonamide

4-(bromomethyl)-N-(2-phenylcyclopropyl)benzenesulfonamide (PubChem CID 65480037) has the molecular formula C16H16BrNO2S and a molecular weight of 366.28 g/mol. Its IUPAC name is 4-(bromomethyl)-N-(2-phenylcyclopropyl)benzenesulfonamide.

Molecular Properties

Compound Name4-(bromomethyl)-N-(2-phenylcyclopropyl)benzenesulfonamide
PubChem CID65480037
Molecular FormulaC16H16BrNO2S
Molecular Weight366.28 g/mol
Exact Mass365.01
IUPAC Name4-(bromomethyl)-N-(2-phenylcyclopropyl)benzenesulfonamide
SMILESO=S(=O)(NC1CC1c1ccccc1)c1ccc(CBr)cc1
InChIInChI=1S/C16H16BrNO2S/c17-11-12-6-8-14(9-7-12)21(19,20)18-16-10-15(16)13-4-2-1-3-5-13/h1-9,15-16,18H,10-11H2
InChIKeyQMPBWELOUUGFEL-UHFFFAOYSA-N
XLogP3.42
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.28
LogP ≤ 53.42
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 4-(bromomethyl)-N-(2-phenylcyclopropyl)benzenesulfonamide?
The IUPAC name of 4-(bromomethyl)-N-(2-phenylcyclopropyl)benzenesulfonamide (CID 65480037) is 4-(bromomethyl)-N-(2-phenylcyclopropyl)benzenesulfonamide.
What is the SMILES notation for 4-(bromomethyl)-N-(2-phenylcyclopropyl)benzenesulfonamide?
The canonical SMILES for 4-(bromomethyl)-N-(2-phenylcyclopropyl)benzenesulfonamide is O=S(=O)(NC1CC1c1ccccc1)c1ccc(CBr)cc1.
What is the InChIKey of 4-(bromomethyl)-N-(2-phenylcyclopropyl)benzenesulfonamide?
The InChIKey is QMPBWELOUUGFEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16BrNO2S/c17-11-12-6-8-14(9-7-12)21(19,20)18-16-10-15(16)13-4-2-1-3-5-13/h1-9,15-16,18H,10-11H2.
What are the key properties of 4-(bromomethyl)-N-(2-phenylcyclopropyl)benzenesulfonamide?
4-(bromomethyl)-N-(2-phenylcyclopropyl)benzenesulfonamide has a molecular weight of 366.28 g/mol, XLogP of 3.42, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(bromomethyl)-N-(2-phenylcyclopropyl)benzenesulfonamide is sourced from PubChem (CID 65480037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).