2-bromo-N-[4-(chloromethyl)phenyl]benzenesulfonamide

C13H11BrClNO2S — CID 65030964

IUPAC2-bromo-N-[4-(chloromethyl)phenyl]benzenesulfonamide
SMILESO=S(=O)(Nc1ccc(CCl)cc1)c1ccccc1Br
InChIInChI=1S/C13H11BrClNO2S/c14-12-3-1-2-4-13(12)19(17,18)16-11-7-5-10(9-15)6-8-11/h1-8,16H,9H2
InChIKeyNMZVAKQZDGNWDO-UHFFFAOYSA-N
MW360.66 g/mol
LogP3.99
Rot. Bonds4

About 2-bromo-N-[4-(chloromethyl)phenyl]benzenesulfonamide

2-bromo-N-[4-(chloromethyl)phenyl]benzenesulfonamide (PubChem CID 65030964) has the molecular formula C13H11BrClNO2S and a molecular weight of 360.66 g/mol. Its IUPAC name is 2-bromo-N-[4-(chloromethyl)phenyl]benzenesulfonamide.

Molecular Properties

Compound Name2-bromo-N-[4-(chloromethyl)phenyl]benzenesulfonamide
PubChem CID65030964
Molecular FormulaC13H11BrClNO2S
Molecular Weight360.66 g/mol
Exact Mass358.94
IUPAC Name2-bromo-N-[4-(chloromethyl)phenyl]benzenesulfonamide
SMILESO=S(=O)(Nc1ccc(CCl)cc1)c1ccccc1Br
InChIInChI=1S/C13H11BrClNO2S/c14-12-3-1-2-4-13(12)19(17,18)16-11-7-5-10(9-15)6-8-11/h1-8,16H,9H2
InChIKeyNMZVAKQZDGNWDO-UHFFFAOYSA-N
XLogP3.99
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.66
LogP ≤ 53.99
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

2-bromo-N-[4-(2-bromoethyl)phenyl]benzenesulfonamide
CID 114296440
2-bromo-N-(4-tert-butylphenyl)benzenesulfonamide
CID 3263186
5-bromo-N-[4-(chloromethyl)phenyl]thiophene-2-sulfonamide
CID 65031324
2-bromo-N-(4-chloro-3-fluorophenyl)benzenesulfonamide
CID 47310409
N-[3-(aminomethyl)phenyl]-2-bromobenzenesulfonamide
CID 63254732
2-chloro-N-[4-(2-chloroethyl)phenyl]benzenesulfonamide
CID 65031108
2-bromo-N-(2,6-dibromophenyl)benzenesulfonamide
CID 107602704
2-bromo-N-[4-(4,5-dichloroimidazol-1-yl)phenyl]benzenesulfonamide
CID 3276095
N-[4-[(2-bromophenyl)sulfonylamino]phenyl]cyclopropanecarboxamide
CID 17459656
N-[4-(chloromethyl)phenyl]-2,4-difluorobenzenesulfonamide
CID 65030660
4-chloro-N-[4-(chloromethyl)phenyl]benzenesulfonamide
CID 65031117
[4-(chloromethyl)phenyl]sulfamic acid
CID 67380379

Frequently Asked Questions

What is the IUPAC name of 2-bromo-N-[4-(chloromethyl)phenyl]benzenesulfonamide?
The IUPAC name of 2-bromo-N-[4-(chloromethyl)phenyl]benzenesulfonamide (CID 65030964) is 2-bromo-N-[4-(chloromethyl)phenyl]benzenesulfonamide.
What is the SMILES notation for 2-bromo-N-[4-(chloromethyl)phenyl]benzenesulfonamide?
The canonical SMILES for 2-bromo-N-[4-(chloromethyl)phenyl]benzenesulfonamide is O=S(=O)(Nc1ccc(CCl)cc1)c1ccccc1Br.
What is the InChIKey of 2-bromo-N-[4-(chloromethyl)phenyl]benzenesulfonamide?
The InChIKey is NMZVAKQZDGNWDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11BrClNO2S/c14-12-3-1-2-4-13(12)19(17,18)16-11-7-5-10(9-15)6-8-11/h1-8,16H,9H2.
What are the key properties of 2-bromo-N-[4-(chloromethyl)phenyl]benzenesulfonamide?
2-bromo-N-[4-(chloromethyl)phenyl]benzenesulfonamide has a molecular weight of 360.66 g/mol, XLogP of 3.99, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-N-[4-(chloromethyl)phenyl]benzenesulfonamide is sourced from PubChem (CID 65030964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).