4-bromo-2-chlorobenzenesulfonyl chloride;4-bromo-2-chloro-1-[2-(4-methylphenyl)ethylsulfonyl]benzene;(4-methylphenyl)methanamine

C29H28Br2Cl3NO4S2 — CID 160884925

IUPAC4-bromo-2-chlorobenzenesulfonyl chloride;4-bromo-2-chloro-1-[2-(4-methylphenyl)ethylsulfonyl]benzene;(4-methylphenyl)methanamine
SMILESCc1ccc(CCS(=O)(=O)c2ccc(Br)cc2Cl)cc1.Cc1ccc(CN)cc1.O=S(=O)(Cl)c1ccc(Br)cc1Cl
InChIInChI=1S/C15H14BrClO2S.C8H11N.C6H3BrCl2O2S/c1-11-2-4-12(5-3-11)8-9-20(18,19)15-7-6-13(16)10-14(15)17;1-7-2-4-8(6-9)5-3-7;7-4-1-2-6(5(8)3-4)12(9,10)11/h2-7,10H,8-9H2,1H3;2-5H,6,9H2,1H3;1-3H
InChIKeySNMZJLIMNLITKO-UHFFFAOYSA-N
MW784.85 g/mol
LogP8.91
Rot. Bonds6

About 4-bromo-2-chlorobenzenesulfonyl chloride;4-bromo-2-chloro-1-[2-(4-methylphenyl)ethylsulfonyl]benzene;(4-methylphenyl)methanamine

4-bromo-2-chlorobenzenesulfonyl chloride;4-bromo-2-chloro-1-[2-(4-methylphenyl)ethylsulfonyl]benzene;(4-methylphenyl)methanamine (PubChem CID 160884925) has the molecular formula C29H28Br2Cl3NO4S2 and a molecular weight of 784.85 g/mol. Its IUPAC name is 4-bromo-2-chlorobenzenesulfonyl chloride;4-bromo-2-chloro-1-[2-(4-methylphenyl)ethylsulfonyl]benzene;(4-methylphenyl)methanamine.

Molecular Properties

Compound Name4-bromo-2-chlorobenzenesulfonyl chloride;4-bromo-2-chloro-1-[2-(4-methylphenyl)ethylsulfonyl]benzene;(4-methylphenyl)methanamine
PubChem CID160884925
Molecular FormulaC29H28Br2Cl3NO4S2
Molecular Weight784.85 g/mol
Exact Mass780.89
IUPAC Name4-bromo-2-chlorobenzenesulfonyl chloride;4-bromo-2-chloro-1-[2-(4-methylphenyl)ethylsulfonyl]benzene;(4-methylphenyl)methanamine
SMILESCc1ccc(CCS(=O)(=O)c2ccc(Br)cc2Cl)cc1.Cc1ccc(CN)cc1.O=S(=O)(Cl)c1ccc(Br)cc1Cl
InChIInChI=1S/C15H14BrClO2S.C8H11N.C6H3BrCl2O2S/c1-11-2-4-12(5-3-11)8-9-20(18,19)15-7-6-13(16)10-14(15)17;1-7-2-4-8(6-9)5-3-7;7-4-1-2-6(5(8)3-4)12(9,10)11/h2-7,10H,8-9H2,1H3;2-5H,6,9H2,1H3;1-3H
InChIKeySNMZJLIMNLITKO-UHFFFAOYSA-N
XLogP8.91
TPSA94.30 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500784.85
LogP ≤ 58.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[[4-(aminomethyl)phenyl]methyl]-4-bromo-2-chlorobenzenesulfonamide
CID 81095097
3-[(4-bromo-2-chlorophenyl)sulfonylmethyl]benzenesulfonamide
CID 58378860
5-bromo-2-[(4-methylphenyl)methylsulfonyl]aniline
CID 81184257
4-(2-bromoethyl)-2-chlorobenzenesulfonyl chloride
CID 174540305
4-bromo-2-chloro-1-methylsulfonylbenzene
CID 23093061
2-[(4-bromophenyl)methylsulfonyl]-5-methylaniline
CID 81192578
N-[(4-bromophenyl)methyl]-2-chloro-N,4-dimethylbenzenesulfonamide
CID 32675568
N-(2-amino-4-methylphenyl)-4-bromo-2-chlorobenzenesulfonamide
CID 43259134
1-methyl-4-[2-[2-(4-methylphenyl)ethylsulfonyl]ethyl]benzene
CID 70410777
[3-chloro-4-[(2,4-dimethylphenyl)sulfonylmethyl]phenyl]methanamine
CID 102670576
4-bromo-2-chloro-N-methyl-N-(2-phenylethyl)benzenesulfonamide
CID 61066587
N-(1-aminopropan-2-yl)-4-bromo-2-chlorobenzenesulfonamide
CID 63733223

Frequently Asked Questions

What is the IUPAC name of 4-bromo-2-chlorobenzenesulfonyl chloride;4-bromo-2-chloro-1-[2-(4-methylphenyl)ethylsulfonyl]benzene;(4-methylphenyl)methanamine?
The IUPAC name of 4-bromo-2-chlorobenzenesulfonyl chloride;4-bromo-2-chloro-1-[2-(4-methylphenyl)ethylsulfonyl]benzene;(4-methylphenyl)methanamine (CID 160884925) is 4-bromo-2-chlorobenzenesulfonyl chloride;4-bromo-2-chloro-1-[2-(4-methylphenyl)ethylsulfonyl]benzene;(4-methylphenyl)methanamine.
What is the SMILES notation for 4-bromo-2-chlorobenzenesulfonyl chloride;4-bromo-2-chloro-1-[2-(4-methylphenyl)ethylsulfonyl]benzene;(4-methylphenyl)methanamine?
The canonical SMILES for 4-bromo-2-chlorobenzenesulfonyl chloride;4-bromo-2-chloro-1-[2-(4-methylphenyl)ethylsulfonyl]benzene;(4-methylphenyl)methanamine is Cc1ccc(CCS(=O)(=O)c2ccc(Br)cc2Cl)cc1.Cc1ccc(CN)cc1.O=S(=O)(Cl)c1ccc(Br)cc1Cl.
What is the InChIKey of 4-bromo-2-chlorobenzenesulfonyl chloride;4-bromo-2-chloro-1-[2-(4-methylphenyl)ethylsulfonyl]benzene;(4-methylphenyl)methanamine?
The InChIKey is SNMZJLIMNLITKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14BrClO2S.C8H11N.C6H3BrCl2O2S/c1-11-2-4-12(5-3-11)8-9-20(18,19)15-7-6-13(16)10-14(15)17;1-7-2-4-8(6-9)5-3-7;7-4-1-2-6(5(8)3-4)12(9,10)11/h2-7,10H,8-9H2,1H3;2-5H,6,9H2,1H3;1-3H.
What are the key properties of 4-bromo-2-chlorobenzenesulfonyl chloride;4-bromo-2-chloro-1-[2-(4-methylphenyl)ethylsulfonyl]benzene;(4-methylphenyl)methanamine?
4-bromo-2-chlorobenzenesulfonyl chloride;4-bromo-2-chloro-1-[2-(4-methylphenyl)ethylsulfonyl]benzene;(4-methylphenyl)methanamine has a molecular weight of 784.85 g/mol, XLogP of 8.91, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-2-chlorobenzenesulfonyl chloride;4-bromo-2-chloro-1-[2-(4-methylphenyl)ethylsulfonyl]benzene;(4-methylphenyl)methanamine is sourced from PubChem (CID 160884925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).