5-chloro-2-[(5-chloro-2-methoxyphenyl)methylsulfonyl]aniline

C14H13Cl2NO3S — CID 81175336

IUPAC5-chloro-2-[(5-chloro-2-methoxyphenyl)methylsulfonyl]aniline
SMILESCOc1ccc(Cl)cc1CS(=O)(=O)c1ccc(Cl)cc1N
InChIInChI=1S/C14H13Cl2NO3S/c1-20-13-4-2-10(15)6-9(13)8-21(18,19)14-5-3-11(16)7-12(14)17/h2-7H,8,17H2,1H3
InChIKeyKFTVPULCVHENCD-UHFFFAOYSA-N
MW346.24 g/mol
LogP3.56
Rot. Bonds4

About 5-chloro-2-[(5-chloro-2-methoxyphenyl)methylsulfonyl]aniline

5-chloro-2-[(5-chloro-2-methoxyphenyl)methylsulfonyl]aniline (PubChem CID 81175336) has the molecular formula C14H13Cl2NO3S and a molecular weight of 346.24 g/mol. Its IUPAC name is 5-chloro-2-[(5-chloro-2-methoxyphenyl)methylsulfonyl]aniline.

Molecular Properties

Compound Name5-chloro-2-[(5-chloro-2-methoxyphenyl)methylsulfonyl]aniline
PubChem CID81175336
Molecular FormulaC14H13Cl2NO3S
Molecular Weight346.24 g/mol
Exact Mass345.00
IUPAC Name5-chloro-2-[(5-chloro-2-methoxyphenyl)methylsulfonyl]aniline
SMILESCOc1ccc(Cl)cc1CS(=O)(=O)c1ccc(Cl)cc1N
InChIInChI=1S/C14H13Cl2NO3S/c1-20-13-4-2-10(15)6-9(13)8-21(18,19)14-5-3-11(16)7-12(14)17/h2-7H,8,17H2,1H3
InChIKeyKFTVPULCVHENCD-UHFFFAOYSA-N
XLogP3.56
TPSA69.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.24
LogP ≤ 53.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[(5-chloro-2-methoxyphenyl)methylsulfonyl]-4-fluoroaniline
CID 81192658
2-[(5-bromo-2-methoxyphenyl)methylsulfonyl]-4-chloroaniline
CID 81174751
5-fluoro-2-[(2-methoxy-5-methylphenyl)methylsulfonyl]aniline
CID 81186279
3-[(2-chlorophenyl)sulfonylmethyl]-4-methoxyaniline
CID 43444174
3-[(2,5-difluorophenyl)sulfonylmethyl]-4-methoxyaniline
CID 43519114
4-chloro-2-[(2-fluoro-3-methoxyphenyl)methylsulfonyl]aniline
CID 104795740
5-chloro-2-(3-methoxypropylsulfonyl)aniline
CID 81174746
5-chloro-2-[(3-chloro-2-fluorophenyl)methylsulfonyl]aniline
CID 102864558
[3-[(4-chlorophenyl)sulfonylmethyl]-4-methoxyphenyl]methanamine
CID 64640596
5-chloro-2-(2-methylpropylsulfonyl)aniline
CID 81175352
4-chloro-2-[(5-chloro-2-methoxyphenyl)methyl]-1-methoxybenzene
CID 626547
5-chloro-2-[(3-methylphenyl)methylsulfonyl]aniline
CID 81176243

Frequently Asked Questions

What is the IUPAC name of 5-chloro-2-[(5-chloro-2-methoxyphenyl)methylsulfonyl]aniline?
The IUPAC name of 5-chloro-2-[(5-chloro-2-methoxyphenyl)methylsulfonyl]aniline (CID 81175336) is 5-chloro-2-[(5-chloro-2-methoxyphenyl)methylsulfonyl]aniline.
What is the SMILES notation for 5-chloro-2-[(5-chloro-2-methoxyphenyl)methylsulfonyl]aniline?
The canonical SMILES for 5-chloro-2-[(5-chloro-2-methoxyphenyl)methylsulfonyl]aniline is COc1ccc(Cl)cc1CS(=O)(=O)c1ccc(Cl)cc1N.
What is the InChIKey of 5-chloro-2-[(5-chloro-2-methoxyphenyl)methylsulfonyl]aniline?
The InChIKey is KFTVPULCVHENCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13Cl2NO3S/c1-20-13-4-2-10(15)6-9(13)8-21(18,19)14-5-3-11(16)7-12(14)17/h2-7H,8,17H2,1H3.
What are the key properties of 5-chloro-2-[(5-chloro-2-methoxyphenyl)methylsulfonyl]aniline?
5-chloro-2-[(5-chloro-2-methoxyphenyl)methylsulfonyl]aniline has a molecular weight of 346.24 g/mol, XLogP of 3.56, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-2-[(5-chloro-2-methoxyphenyl)methylsulfonyl]aniline is sourced from PubChem (CID 81175336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).