3-chloro-4-[(4-methoxyphenyl)methylsulfonyl]aniline

C14H14ClNO3S — CID 81182142

IUPAC3-chloro-4-[(4-methoxyphenyl)methylsulfonyl]aniline
SMILESCOc1ccc(CS(=O)(=O)c2ccc(N)cc2Cl)cc1
InChIInChI=1S/C14H14ClNO3S/c1-19-12-5-2-10(3-6-12)9-20(17,18)14-7-4-11(16)8-13(14)15/h2-8H,9,16H2,1H3
InChIKeyDJLBWXAEKYVYRN-UHFFFAOYSA-N
MW311.79 g/mol
LogP2.90
Rot. Bonds4

About 3-chloro-4-[(4-methoxyphenyl)methylsulfonyl]aniline

3-chloro-4-[(4-methoxyphenyl)methylsulfonyl]aniline (PubChem CID 81182142) has the molecular formula C14H14ClNO3S and a molecular weight of 311.79 g/mol. Its IUPAC name is 3-chloro-4-[(4-methoxyphenyl)methylsulfonyl]aniline.

Molecular Properties

Compound Name3-chloro-4-[(4-methoxyphenyl)methylsulfonyl]aniline
PubChem CID81182142
Molecular FormulaC14H14ClNO3S
Molecular Weight311.79 g/mol
Exact Mass311.04
IUPAC Name3-chloro-4-[(4-methoxyphenyl)methylsulfonyl]aniline
SMILESCOc1ccc(CS(=O)(=O)c2ccc(N)cc2Cl)cc1
InChIInChI=1S/C14H14ClNO3S/c1-19-12-5-2-10(3-6-12)9-20(17,18)14-7-4-11(16)8-13(14)15/h2-8H,9,16H2,1H3
InChIKeyDJLBWXAEKYVYRN-UHFFFAOYSA-N
XLogP2.90
TPSA69.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.79
LogP ≤ 52.90
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

3-chloro-4-[(4-fluorophenyl)methylsulfonyl]aniline
CID 81182049
3-chloro-4-[(3-chloro-4-fluorophenyl)methylsulfonyl]aniline
CID 103042381
3-chloro-4-(2,3-dihydro-1H-inden-5-ylmethylsulfonyl)aniline
CID 81184275
3-chloro-4-[(3-chlorophenyl)methylsulfonyl]aniline
CID 81182717
3-chloro-4-[(6-methyl-2-pyridinyl)methylsulfonyl]aniline
CID 81181655
4-benzylsulfonyl-3-methoxyaniline
CID 81207616
3-chloro-4-[(1-methylpyrazol-3-yl)methylsulfonyl]aniline
CID 82882885
4-[(2-amino-5-methoxyphenyl)sulfonylmethyl]phenol
CID 81206980
[4-[(4-methoxyphenyl)sulfonylmethyl]phenyl]methanamine
CID 64697987
3-chloro-4-(3-ethylsulfonylpropylsulfonyl)aniline
CID 81182563
3-[(3,4-dichlorophenyl)methylsulfonyl]-4-methylaniline
CID 81190952
3-chloro-4-(2-propoxyethylsulfonyl)aniline
CID 106460007

Frequently Asked Questions

What is the IUPAC name of 3-chloro-4-[(4-methoxyphenyl)methylsulfonyl]aniline?
The IUPAC name of 3-chloro-4-[(4-methoxyphenyl)methylsulfonyl]aniline (CID 81182142) is 3-chloro-4-[(4-methoxyphenyl)methylsulfonyl]aniline.
What is the SMILES notation for 3-chloro-4-[(4-methoxyphenyl)methylsulfonyl]aniline?
The canonical SMILES for 3-chloro-4-[(4-methoxyphenyl)methylsulfonyl]aniline is COc1ccc(CS(=O)(=O)c2ccc(N)cc2Cl)cc1.
What is the InChIKey of 3-chloro-4-[(4-methoxyphenyl)methylsulfonyl]aniline?
The InChIKey is DJLBWXAEKYVYRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14ClNO3S/c1-19-12-5-2-10(3-6-12)9-20(17,18)14-7-4-11(16)8-13(14)15/h2-8H,9,16H2,1H3.
What are the key properties of 3-chloro-4-[(4-methoxyphenyl)methylsulfonyl]aniline?
3-chloro-4-[(4-methoxyphenyl)methylsulfonyl]aniline has a molecular weight of 311.79 g/mol, XLogP of 2.90, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-4-[(4-methoxyphenyl)methylsulfonyl]aniline is sourced from PubChem (CID 81182142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).