N-[2-bromo-2-(2-chlorophenyl)ethyl]-4-methylbenzenesulfonamide

C15H15BrClNO2S — CID 102480168

IUPACN-[2-bromo-2-(2-chlorophenyl)ethyl]-4-methylbenzenesulfonamide
SMILESCc1ccc(S(=O)(=O)NCC(Br)c2ccccc2Cl)cc1
InChIInChI=1S/C15H15BrClNO2S/c1-11-6-8-12(9-7-11)21(19,20)18-10-14(16)13-4-2-3-5-15(13)17/h2-9,14,18H,10H2,1H3
InChIKeySOMWOMKNGVKVPF-UHFFFAOYSA-N
MW388.71 g/mol
LogP4.06
Rot. Bonds5

About N-[2-bromo-2-(2-chlorophenyl)ethyl]-4-methylbenzenesulfonamide

N-[2-bromo-2-(2-chlorophenyl)ethyl]-4-methylbenzenesulfonamide (PubChem CID 102480168) has the molecular formula C15H15BrClNO2S and a molecular weight of 388.71 g/mol. Its IUPAC name is N-[2-bromo-2-(2-chlorophenyl)ethyl]-4-methylbenzenesulfonamide.

Molecular Properties

Compound NameN-[2-bromo-2-(2-chlorophenyl)ethyl]-4-methylbenzenesulfonamide
PubChem CID102480168
Molecular FormulaC15H15BrClNO2S
Molecular Weight388.71 g/mol
Exact Mass386.97
IUPAC NameN-[2-bromo-2-(2-chlorophenyl)ethyl]-4-methylbenzenesulfonamide
SMILESCc1ccc(S(=O)(=O)NCC(Br)c2ccccc2Cl)cc1
InChIInChI=1S/C15H15BrClNO2S/c1-11-6-8-12(9-7-11)21(19,20)18-10-14(16)13-4-2-3-5-15(13)17/h2-9,14,18H,10H2,1H3
InChIKeySOMWOMKNGVKVPF-UHFFFAOYSA-N
XLogP4.06
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.71
LogP ≤ 54.06
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-[2-bromo-2-(2-chlorophenyl)ethyl]-4-methylbenzenesulfonamide?
The IUPAC name of N-[2-bromo-2-(2-chlorophenyl)ethyl]-4-methylbenzenesulfonamide (CID 102480168) is N-[2-bromo-2-(2-chlorophenyl)ethyl]-4-methylbenzenesulfonamide.
What is the SMILES notation for N-[2-bromo-2-(2-chlorophenyl)ethyl]-4-methylbenzenesulfonamide?
The canonical SMILES for N-[2-bromo-2-(2-chlorophenyl)ethyl]-4-methylbenzenesulfonamide is Cc1ccc(S(=O)(=O)NCC(Br)c2ccccc2Cl)cc1.
What is the InChIKey of N-[2-bromo-2-(2-chlorophenyl)ethyl]-4-methylbenzenesulfonamide?
The InChIKey is SOMWOMKNGVKVPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15BrClNO2S/c1-11-6-8-12(9-7-11)21(19,20)18-10-14(16)13-4-2-3-5-15(13)17/h2-9,14,18H,10H2,1H3.
What are the key properties of N-[2-bromo-2-(2-chlorophenyl)ethyl]-4-methylbenzenesulfonamide?
N-[2-bromo-2-(2-chlorophenyl)ethyl]-4-methylbenzenesulfonamide has a molecular weight of 388.71 g/mol, XLogP of 4.06, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-bromo-2-(2-chlorophenyl)ethyl]-4-methylbenzenesulfonamide is sourced from PubChem (CID 102480168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).