3-bromo-2-[(4-chlorophenyl)methylsulfonylmethyl]aniline

C14H13BrClNO2S — CID 114790690

IUPAC3-bromo-2-[(4-chlorophenyl)methylsulfonylmethyl]aniline
SMILESNc1cccc(Br)c1CS(=O)(=O)Cc1ccc(Cl)cc1
InChIInChI=1S/C14H13BrClNO2S/c15-13-2-1-3-14(17)12(13)9-20(18,19)8-10-4-6-11(16)7-5-10/h1-7H,8-9,17H2
InChIKeySBWATHWXQQZZHA-UHFFFAOYSA-N
MW374.69 g/mol
LogP3.80
Rot. Bonds4

About 3-bromo-2-[(4-chlorophenyl)methylsulfonylmethyl]aniline

3-bromo-2-[(4-chlorophenyl)methylsulfonylmethyl]aniline (PubChem CID 114790690) has the molecular formula C14H13BrClNO2S and a molecular weight of 374.69 g/mol. Its IUPAC name is 3-bromo-2-[(4-chlorophenyl)methylsulfonylmethyl]aniline.

Molecular Properties

Compound Name3-bromo-2-[(4-chlorophenyl)methylsulfonylmethyl]aniline
PubChem CID114790690
Molecular FormulaC14H13BrClNO2S
Molecular Weight374.69 g/mol
Exact Mass372.95
IUPAC Name3-bromo-2-[(4-chlorophenyl)methylsulfonylmethyl]aniline
SMILESNc1cccc(Br)c1CS(=O)(=O)Cc1ccc(Cl)cc1
InChIInChI=1S/C14H13BrClNO2S/c15-13-2-1-3-14(17)12(13)9-20(18,19)8-10-4-6-11(16)7-5-10/h1-7H,8-9,17H2
InChIKeySBWATHWXQQZZHA-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'}

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Related Compounds

3-bromo-2-[(3-chlorophenyl)sulfonylmethyl]aniline
CID 55101800
3-bromo-2-(propylsulfonylmethyl)aniline
CID 43444822
3-bromo-2-(2-methoxyethylsulfonylmethyl)aniline
CID 43446209
1-(4-chlorophenyl)-4-[[4-(4-chlorophenyl)phenyl]methylsulfonylmethyl]benzene
CID 141025901
3-bromo-2-[(4-bromophenyl)sulfonylmethyl]aniline
CID 43444090
(4-chlorophenyl)methanesulfonic acid
CID 13354140
3-[(4-chlorophenyl)methylsulfonyl]-2-methylaniline
CID 81190970
N-(2-bromophenyl)-2-[(4-chlorophenyl)methylsulfonyl]acetamide
CID 17225191
1-(3-bromopropylsulfonylmethyl)-4-chlorobenzene
CID 69170163
1-bromo-2-[(4-chlorophenyl)methyl]-3-fluorobenzene
CID 67230014
2-bromo-5-[(3-methylphenyl)methylsulfonylmethyl]aniline
CID 115558441
2-[(4-chlorophenyl)methyl]-3-methylaniline
CID 70469771

Frequently Asked Questions

What is the IUPAC name of 3-bromo-2-[(4-chlorophenyl)methylsulfonylmethyl]aniline?
The IUPAC name of 3-bromo-2-[(4-chlorophenyl)methylsulfonylmethyl]aniline (CID 114790690) is 3-bromo-2-[(4-chlorophenyl)methylsulfonylmethyl]aniline.
What is the SMILES notation for 3-bromo-2-[(4-chlorophenyl)methylsulfonylmethyl]aniline?
The canonical SMILES for 3-bromo-2-[(4-chlorophenyl)methylsulfonylmethyl]aniline is Nc1cccc(Br)c1CS(=O)(=O)Cc1ccc(Cl)cc1.
What is the InChIKey of 3-bromo-2-[(4-chlorophenyl)methylsulfonylmethyl]aniline?
The InChIKey is SBWATHWXQQZZHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13BrClNO2S/c15-13-2-1-3-14(17)12(13)9-20(18,19)8-10-4-6-11(16)7-5-10/h1-7H,8-9,17H2.
What are the key properties of 3-bromo-2-[(4-chlorophenyl)methylsulfonylmethyl]aniline?
3-bromo-2-[(4-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-2-[(4-chlorophenyl)methylsulfonylmethyl]aniline is sourced from PubChem (CID 114790690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).