N-[4-(bromomethyl)phenyl]-1-cyclopropylmethanesulfonamide

C11H14BrNO2S — CID 114296744

IUPACN-[4-(bromomethyl)phenyl]-1-cyclopropylmethanesulfonamide
SMILESO=S(=O)(CC1CC1)Nc1ccc(CBr)cc1
InChIInChI=1S/C11H14BrNO2S/c12-7-9-3-5-11(6-4-9)13-16(14,15)8-10-1-2-10/h3-6,10,13H,1-2,7-8H2
InChIKeyBTVAKOQJOYVHEL-UHFFFAOYSA-N
MW304.21 g/mol
LogP2.73
Rot. Bonds5

About N-[4-(bromomethyl)phenyl]-1-cyclopropylmethanesulfonamide

N-[4-(bromomethyl)phenyl]-1-cyclopropylmethanesulfonamide (PubChem CID 114296744) has the molecular formula C11H14BrNO2S and a molecular weight of 304.21 g/mol. Its IUPAC name is N-[4-(bromomethyl)phenyl]-1-cyclopropylmethanesulfonamide.

Molecular Properties

Compound NameN-[4-(bromomethyl)phenyl]-1-cyclopropylmethanesulfonamide
PubChem CID114296744
Molecular FormulaC11H14BrNO2S
Molecular Weight304.21 g/mol
Exact Mass302.99
IUPAC NameN-[4-(bromomethyl)phenyl]-1-cyclopropylmethanesulfonamide
SMILESO=S(=O)(CC1CC1)Nc1ccc(CBr)cc1
InChIInChI=1S/C11H14BrNO2S/c12-7-9-3-5-11(6-4-9)13-16(14,15)8-10-1-2-10/h3-6,10,13H,1-2,7-8H2
InChIKeyBTVAKOQJOYVHEL-UHFFFAOYSA-N
XLogP2.73
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.21
LogP ≤ 52.73
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-[4-(bromomethyl)phenyl]-1-cyclopropylmethanesulfonamide?
The IUPAC name of N-[4-(bromomethyl)phenyl]-1-cyclopropylmethanesulfonamide (CID 114296744) is N-[4-(bromomethyl)phenyl]-1-cyclopropylmethanesulfonamide.
What is the SMILES notation for N-[4-(bromomethyl)phenyl]-1-cyclopropylmethanesulfonamide?
The canonical SMILES for N-[4-(bromomethyl)phenyl]-1-cyclopropylmethanesulfonamide is O=S(=O)(CC1CC1)Nc1ccc(CBr)cc1.
What is the InChIKey of N-[4-(bromomethyl)phenyl]-1-cyclopropylmethanesulfonamide?
The InChIKey is BTVAKOQJOYVHEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14BrNO2S/c12-7-9-3-5-11(6-4-9)13-16(14,15)8-10-1-2-10/h3-6,10,13H,1-2,7-8H2.
What are the key properties of N-[4-(bromomethyl)phenyl]-1-cyclopropylmethanesulfonamide?
N-[4-(bromomethyl)phenyl]-1-cyclopropylmethanesulfonamide has a molecular weight of 304.21 g/mol, XLogP of 2.73, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(bromomethyl)phenyl]-1-cyclopropylmethanesulfonamide is sourced from PubChem (CID 114296744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).