3-bromo-5-[(2-chlorophenyl)methylsulfonylmethyl]aniline

C14H13BrClNO2S — CID 103351283

IUPAC3-bromo-5-[(2-chlorophenyl)methylsulfonylmethyl]aniline
SMILESNc1cc(Br)cc(CS(=O)(=O)Cc2ccccc2Cl)c1
InChIInChI=1S/C14H13BrClNO2S/c15-12-5-10(6-13(17)7-12)8-20(18,19)9-11-3-1-2-4-14(11)16/h1-7H,8-9,17H2
InChIKeyQFCTYOMVPUGVJV-UHFFFAOYSA-N
MW374.69 g/mol
LogP3.80
Rot. Bonds4

About 3-bromo-5-[(2-chlorophenyl)methylsulfonylmethyl]aniline

3-bromo-5-[(2-chlorophenyl)methylsulfonylmethyl]aniline (PubChem CID 103351283) has the molecular formula C14H13BrClNO2S and a molecular weight of 374.69 g/mol. Its IUPAC name is 3-bromo-5-[(2-chlorophenyl)methylsulfonylmethyl]aniline.

Molecular Properties

Compound Name3-bromo-5-[(2-chlorophenyl)methylsulfonylmethyl]aniline
PubChem CID103351283
Molecular FormulaC14H13BrClNO2S
Molecular Weight374.69 g/mol
Exact Mass372.95
IUPAC Name3-bromo-5-[(2-chlorophenyl)methylsulfonylmethyl]aniline
SMILESNc1cc(Br)cc(CS(=O)(=O)Cc2ccccc2Cl)c1
InChIInChI=1S/C14H13BrClNO2S/c15-12-5-10(6-13(17)7-12)8-20(18,19)9-11-3-1-2-4-14(11)16/h1-7H,8-9,17H2
InChIKeyQFCTYOMVPUGVJV-UHFFFAOYSA-N
XLogP3.80
TPSA60.16 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 ≤ 53.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

Analyze 3-bromo-5-[(2-chlorophenyl)methylsulfonylmethyl]aniline with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-bromo-5-[(3-chlorophenyl)sulfonylmethyl]aniline
CID 103351270
2-[(2-chlorophenyl)methylsulfonylmethyl]-4-fluoroaniline
CID 103288816
[3-[(2-chlorophenyl)methylsulfonylmethyl]-2-fluorophenyl]methanamine
CID 107120185
1-chloro-2-(2-chloroethylsulfonylmethyl)benzene
CID 103288106
2-amino-3-[(2-chlorophenyl)methylsulfonyl]propanamide
CID 103288038
[3-[(2-chlorophenyl)methylsulfonylmethyl]-2-pyridinyl]methanamine
CID 103291310
N-(2-aminoethyl)-2-[(2-chlorophenyl)methylsulfonyl]acetamide
CID 103291290
5-[(2-chlorophenyl)methylsulfonylmethyl]furan-2-carboxylic acid
CID 4516597
3-chloro-2-[(2-chlorophenyl)methylsulfonyl]aniline
CID 81186152
3-[(2-chlorophenyl)methoxymethyl]-5-fluoroaniline
CID 112646463
1-(4-aminophenyl)-N-[(2-chlorophenyl)methyl]-N-methylmethanesulfonamide
CID 61105924
2-[2-[(2-chlorophenyl)methylsulfonyl]ethoxy]ethanol
CID 110913020

Frequently Asked Questions

What is the IUPAC name of 3-bromo-5-[(2-chlorophenyl)methylsulfonylmethyl]aniline?
The IUPAC name of 3-bromo-5-[(2-chlorophenyl)methylsulfonylmethyl]aniline (CID 103351283) is 3-bromo-5-[(2-chlorophenyl)methylsulfonylmethyl]aniline.
What is the SMILES notation for 3-bromo-5-[(2-chlorophenyl)methylsulfonylmethyl]aniline?
The canonical SMILES for 3-bromo-5-[(2-chlorophenyl)methylsulfonylmethyl]aniline is Nc1cc(Br)cc(CS(=O)(=O)Cc2ccccc2Cl)c1.
What is the InChIKey of 3-bromo-5-[(2-chlorophenyl)methylsulfonylmethyl]aniline?
The InChIKey is QFCTYOMVPUGVJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13BrClNO2S/c15-12-5-10(6-13(17)7-12)8-20(18,19)9-11-3-1-2-4-14(11)16/h1-7H,8-9,17H2.
What are the key properties of 3-bromo-5-[(2-chlorophenyl)methylsulfonylmethyl]aniline?
3-bromo-5-[(2-chlorophenyl)methylsulfonylmethyl]aniline has a molecular weight of 374.69 g/mol, XLogP of 3.80, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-5-[(2-chlorophenyl)methylsulfonylmethyl]aniline is sourced from PubChem (CID 103351283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).