4-bromo-N-[[3-(bromomethyl)phenyl]methyl]-2-chlorobenzenesulfonamide

C14H12Br2ClNO2S — CID 114298024

IUPAC4-bromo-N-[[3-(bromomethyl)phenyl]methyl]-2-chlorobenzenesulfonamide
SMILESO=S(=O)(NCc1cccc(CBr)c1)c1ccc(Br)cc1Cl
InChIInChI=1S/C14H12Br2ClNO2S/c15-8-10-2-1-3-11(6-10)9-18-21(19,20)14-5-4-12(16)7-13(14)17/h1-7,18H,8-9H2
InChIKeyPXSDCLHTLNEPTK-UHFFFAOYSA-N
MW453.58 g/mol
LogP4.48
Rot. Bonds5

About 4-bromo-N-[[3-(bromomethyl)phenyl]methyl]-2-chlorobenzenesulfonamide

4-bromo-N-[[3-(bromomethyl)phenyl]methyl]-2-chlorobenzenesulfonamide (PubChem CID 114298024) has the molecular formula C14H12Br2ClNO2S and a molecular weight of 453.58 g/mol. Its IUPAC name is 4-bromo-N-[[3-(bromomethyl)phenyl]methyl]-2-chlorobenzenesulfonamide.

Molecular Properties

Compound Name4-bromo-N-[[3-(bromomethyl)phenyl]methyl]-2-chlorobenzenesulfonamide
PubChem CID114298024
Molecular FormulaC14H12Br2ClNO2S
Molecular Weight453.58 g/mol
Exact Mass450.86
IUPAC Name4-bromo-N-[[3-(bromomethyl)phenyl]methyl]-2-chlorobenzenesulfonamide
SMILESO=S(=O)(NCc1cccc(CBr)c1)c1ccc(Br)cc1Cl
InChIInChI=1S/C14H12Br2ClNO2S/c15-8-10-2-1-3-11(6-10)9-18-21(19,20)14-5-4-12(16)7-13(14)17/h1-7,18H,8-9H2
InChIKeyPXSDCLHTLNEPTK-UHFFFAOYSA-N
XLogP4.48
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.58
LogP ≤ 54.48
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-[[4-(aminomethyl)phenyl]methyl]-4-bromo-2-chlorobenzenesulfonamide
CID 81095097
N-[(4-bromophenyl)methyl]-2,4-dichlorobenzenesulfonamide
CID 3842755
N-[[2-(aminomethyl)phenyl]methyl]-4-bromo-2-chlorobenzenesulfonamide
CID 62949907
4-bromo-N-(3-bromopropyl)-2-chlorobenzenesulfonamide
CID 43133710
N-[(4-bromophenyl)methyl]-2-chlorobenzenesulfonamide
CID 61401064
4-bromo-2-chloro-N-(2,2-difluoroethyl)benzenesulfonamide
CID 79089778
4-bromo-2-chloro-N-(cyclopentylmethyl)benzenesulfonamide
CID 46406690
4-bromo-2-chloro-N-[2-(chloromethyl)phenyl]benzenesulfonamide
CID 65031150
N-[(3-aminophenyl)methyl]-4-bromo-2-fluorobenzenesulfonamide
CID 116527253
4-bromo-2-chloro-N-(1,2-oxazol-3-ylmethyl)benzenesulfonamide
CID 79477882
4-amino-N-[(3-bromophenyl)methyl]-2-methylbenzenesulfonamide
CID 61400770
N-[[3-(bromomethyl)phenyl]methyl]-3-fluorobenzenesulfonamide
CID 114297989

Frequently Asked Questions

What is the IUPAC name of 4-bromo-N-[[3-(bromomethyl)phenyl]methyl]-2-chlorobenzenesulfonamide?
The IUPAC name of 4-bromo-N-[[3-(bromomethyl)phenyl]methyl]-2-chlorobenzenesulfonamide (CID 114298024) is 4-bromo-N-[[3-(bromomethyl)phenyl]methyl]-2-chlorobenzenesulfonamide.
What is the SMILES notation for 4-bromo-N-[[3-(bromomethyl)phenyl]methyl]-2-chlorobenzenesulfonamide?
The canonical SMILES for 4-bromo-N-[[3-(bromomethyl)phenyl]methyl]-2-chlorobenzenesulfonamide is O=S(=O)(NCc1cccc(CBr)c1)c1ccc(Br)cc1Cl.
What is the InChIKey of 4-bromo-N-[[3-(bromomethyl)phenyl]methyl]-2-chlorobenzenesulfonamide?
The InChIKey is PXSDCLHTLNEPTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12Br2ClNO2S/c15-8-10-2-1-3-11(6-10)9-18-21(19,20)14-5-4-12(16)7-13(14)17/h1-7,18H,8-9H2.
What are the key properties of 4-bromo-N-[[3-(bromomethyl)phenyl]methyl]-2-chlorobenzenesulfonamide?
4-bromo-N-[[3-(bromomethyl)phenyl]methyl]-2-chlorobenzenesulfonamide has a molecular weight of 453.58 g/mol, XLogP of 4.48, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-N-[[3-(bromomethyl)phenyl]methyl]-2-chlorobenzenesulfonamide is sourced from PubChem (CID 114298024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).