N-[[1-(bromomethyl)cyclopropyl]methyl]-4-methylbenzenesulfonamide

C12H16BrNO2S — CID 115456564

IUPACN-[[1-(bromomethyl)cyclopropyl]methyl]-4-methylbenzenesulfonamide
SMILESCc1ccc(S(=O)(=O)NCC2(CBr)CC2)cc1
InChIInChI=1S/C12H16BrNO2S/c1-10-2-4-11(5-3-10)17(15,16)14-9-12(8-13)6-7-12/h2-5,14H,6-9H2,1H3
InChIKeyLTKSFEIWOGMDGE-UHFFFAOYSA-N
MW318.24 g/mol
LogP2.45
Rot. Bonds5

About N-[[1-(bromomethyl)cyclopropyl]methyl]-4-methylbenzenesulfonamide

N-[[1-(bromomethyl)cyclopropyl]methyl]-4-methylbenzenesulfonamide (PubChem CID 115456564) has the molecular formula C12H16BrNO2S and a molecular weight of 318.24 g/mol. Its IUPAC name is N-[[1-(bromomethyl)cyclopropyl]methyl]-4-methylbenzenesulfonamide.

Molecular Properties

Compound NameN-[[1-(bromomethyl)cyclopropyl]methyl]-4-methylbenzenesulfonamide
PubChem CID115456564
Molecular FormulaC12H16BrNO2S
Molecular Weight318.24 g/mol
Exact Mass317.01
IUPAC NameN-[[1-(bromomethyl)cyclopropyl]methyl]-4-methylbenzenesulfonamide
SMILESCc1ccc(S(=O)(=O)NCC2(CBr)CC2)cc1
InChIInChI=1S/C12H16BrNO2S/c1-10-2-4-11(5-3-10)17(15,16)14-9-12(8-13)6-7-12/h2-5,14H,6-9H2,1H3
InChIKeyLTKSFEIWOGMDGE-UHFFFAOYSA-N
XLogP2.45
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.24
LogP ≤ 52.45
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-[[1-(aminomethyl)cyclopropyl]methyl]-4-methylbenzenesulfonamide
CID 113313712
N-[[1-(bromomethyl)cyclohexyl]methyl]-4-methoxybenzenesulfonamide
CID 103969990
N-[[4-(hydroxymethyl)oxan-4-yl]methyl]-4-methylbenzenesulfonamide
CID 110292782
N-(bromomethyl)-4-methylbenzenesulfonamide
CID 20609777
4-methyl-N-[(1-phenylcyclopropyl)methyl]benzenesulfonamide
CID 42269303
N-[(1-aminocyclohexyl)methyl]-4-methylbenzenesulfonamide;hydrochloride
CID 71757234
N-[[1-(hydroxymethyl)cyclopropyl]methyl]-4-methylsulfonylbenzenesulfonamide
CID 115455389
3,3-bis(bromomethyl)-1-(4-methylphenyl)sulfonylazetidine
CID 56776985
4-(bromomethyl)-N-[(1-methylcyclopentyl)methyl]benzenesulfonamide
CID 65481827
4-hydroxy-N-[(1-propylcyclopropyl)methyl]benzenesulfonamide
CID 114101242
3-bromo-N-[[1-(bromomethyl)cyclohexyl]methyl]-4-chlorobenzenesulfonamide
CID 106613159
4-methyl-N-[(E)-4-[(4-methylphenyl)sulfonylamino]but-2-enyl]benzenesulfonamide
CID 10620659

Frequently Asked Questions

What is the IUPAC name of N-[[1-(bromomethyl)cyclopropyl]methyl]-4-methylbenzenesulfonamide?
The IUPAC name of N-[[1-(bromomethyl)cyclopropyl]methyl]-4-methylbenzenesulfonamide (CID 115456564) is N-[[1-(bromomethyl)cyclopropyl]methyl]-4-methylbenzenesulfonamide.
What is the SMILES notation for N-[[1-(bromomethyl)cyclopropyl]methyl]-4-methylbenzenesulfonamide?
The canonical SMILES for N-[[1-(bromomethyl)cyclopropyl]methyl]-4-methylbenzenesulfonamide is Cc1ccc(S(=O)(=O)NCC2(CBr)CC2)cc1.
What is the InChIKey of N-[[1-(bromomethyl)cyclopropyl]methyl]-4-methylbenzenesulfonamide?
The InChIKey is LTKSFEIWOGMDGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16BrNO2S/c1-10-2-4-11(5-3-10)17(15,16)14-9-12(8-13)6-7-12/h2-5,14H,6-9H2,1H3.
What are the key properties of N-[[1-(bromomethyl)cyclopropyl]methyl]-4-methylbenzenesulfonamide?
N-[[1-(bromomethyl)cyclopropyl]methyl]-4-methylbenzenesulfonamide has a molecular weight of 318.24 g/mol, XLogP of 2.45, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[1-(bromomethyl)cyclopropyl]methyl]-4-methylbenzenesulfonamide is sourced from PubChem (CID 115456564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).