N-[(2-bromo-5-chlorophenyl)methyl]-4-methylsulfonylaniline

C14H13BrClNO2S — CID 66160835

IUPACN-[(2-bromo-5-chlorophenyl)methyl]-4-methylsulfonylaniline
SMILESCS(=O)(=O)c1ccc(NCc2cc(Cl)ccc2Br)cc1
InChIInChI=1S/C14H13BrClNO2S/c1-20(18,19)13-5-3-12(4-6-13)17-9-10-8-11(16)2-7-14(10)15/h2-8,17H,9H2,1H3
InChIKeyFKFFWOZTHNDHBN-UHFFFAOYSA-N
MW374.69 g/mol
LogP4.12
Rot. Bonds4

About N-[(2-bromo-5-chlorophenyl)methyl]-4-methylsulfonylaniline

N-[(2-bromo-5-chlorophenyl)methyl]-4-methylsulfonylaniline (PubChem CID 66160835) has the molecular formula C14H13BrClNO2S and a molecular weight of 374.69 g/mol. Its IUPAC name is N-[(2-bromo-5-chlorophenyl)methyl]-4-methylsulfonylaniline.

Molecular Properties

Compound NameN-[(2-bromo-5-chlorophenyl)methyl]-4-methylsulfonylaniline
PubChem CID66160835
Molecular FormulaC14H13BrClNO2S
Molecular Weight374.69 g/mol
Exact Mass372.95
IUPAC NameN-[(2-bromo-5-chlorophenyl)methyl]-4-methylsulfonylaniline
SMILESCS(=O)(=O)c1ccc(NCc2cc(Cl)ccc2Br)cc1
InChIInChI=1S/C14H13BrClNO2S/c1-20(18,19)13-5-3-12(4-6-13)17-9-10-8-11(16)2-7-14(10)15/h2-8,17H,9H2,1H3
InChIKeyFKFFWOZTHNDHBN-UHFFFAOYSA-N
XLogP4.12
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.69
LogP ≤ 54.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-[2-(2-bromo-5-chlorophenyl)ethyl]-4-methylsulfonylaniline
CID 133451375
N-[4-[(2-bromo-5-chlorophenyl)methylamino]phenyl]methanesulfonamide
CID 66159928
N-[(2-bromo-5-chlorophenyl)methyl]-4-methylaniline
CID 66160642
N-[(2-bromo-5-chlorophenyl)methyl]-4-methoxyaniline
CID 66160837
1-[4-[(2-bromo-5-chlorophenyl)methylamino]phenyl]-3-methylurea
CID 66159553
N-[(2-bromo-5-chlorophenyl)methyl]-3,4-dimethylaniline
CID 66161237
4-[(2-bromo-5-chlorophenyl)methylamino]benzonitrile
CID 66159273
2-[4-[(2-bromo-5-chlorophenyl)methylamino]phenyl]acetamide
CID 66160120
4-bromo-N-[(2-bromo-5-chlorophenyl)methyl]-3,5-dimethylaniline
CID 107571724
4-bromo-N-[(2-bromo-5-chlorophenyl)methyl]-3-methoxyaniline
CID 82857973
4-[(2-bromo-5-fluorophenyl)methylamino]-N-methylbenzenesulfonamide
CID 61016220
N-[(2-bromo-5-chlorophenyl)methyl]-4-chloro-3-fluoroaniline
CID 66159137

Frequently Asked Questions

What is the IUPAC name of N-[(2-bromo-5-chlorophenyl)methyl]-4-methylsulfonylaniline?
The IUPAC name of N-[(2-bromo-5-chlorophenyl)methyl]-4-methylsulfonylaniline (CID 66160835) is N-[(2-bromo-5-chlorophenyl)methyl]-4-methylsulfonylaniline.
What is the SMILES notation for N-[(2-bromo-5-chlorophenyl)methyl]-4-methylsulfonylaniline?
The canonical SMILES for N-[(2-bromo-5-chlorophenyl)methyl]-4-methylsulfonylaniline is CS(=O)(=O)c1ccc(NCc2cc(Cl)ccc2Br)cc1.
What is the InChIKey of N-[(2-bromo-5-chlorophenyl)methyl]-4-methylsulfonylaniline?
The InChIKey is FKFFWOZTHNDHBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13BrClNO2S/c1-20(18,19)13-5-3-12(4-6-13)17-9-10-8-11(16)2-7-14(10)15/h2-8,17H,9H2,1H3.
What are the key properties of N-[(2-bromo-5-chlorophenyl)methyl]-4-methylsulfonylaniline?
N-[(2-bromo-5-chlorophenyl)methyl]-4-methylsulfonylaniline has a molecular weight of 374.69 g/mol, XLogP of 4.12, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-bromo-5-chlorophenyl)methyl]-4-methylsulfonylaniline is sourced from PubChem (CID 66160835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).