3-[(2-chlorophenyl)sulfonylmethyl]-4-methoxyaniline

C14H14ClNO3S — CID 43444174

IUPAC3-[(2-chlorophenyl)sulfonylmethyl]-4-methoxyaniline
SMILESCOc1ccc(N)cc1CS(=O)(=O)c1ccccc1Cl
InChIInChI=1S/C14H14ClNO3S/c1-19-13-7-6-11(16)8-10(13)9-20(17,18)14-5-3-2-4-12(14)15/h2-8H,9,16H2,1H3
InChIKeyKKYBBMPAVLLZNG-UHFFFAOYSA-N
MW311.79 g/mol
LogP2.90
Rot. Bonds4

About 3-[(2-chlorophenyl)sulfonylmethyl]-4-methoxyaniline

3-[(2-chlorophenyl)sulfonylmethyl]-4-methoxyaniline (PubChem CID 43444174) has the molecular formula C14H14ClNO3S and a molecular weight of 311.79 g/mol. Its IUPAC name is 3-[(2-chlorophenyl)sulfonylmethyl]-4-methoxyaniline.

Molecular Properties

Compound Name3-[(2-chlorophenyl)sulfonylmethyl]-4-methoxyaniline
PubChem CID43444174
Molecular FormulaC14H14ClNO3S
Molecular Weight311.79 g/mol
Exact Mass311.04
IUPAC Name3-[(2-chlorophenyl)sulfonylmethyl]-4-methoxyaniline
SMILESCOc1ccc(N)cc1CS(=O)(=O)c1ccccc1Cl
InChIInChI=1S/C14H14ClNO3S/c1-19-13-7-6-11(16)8-10(13)9-20(17,18)14-5-3-2-4-12(14)15/h2-8H,9,16H2,1H3
InChIKeyKKYBBMPAVLLZNG-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-[(2,5-difluorophenyl)sulfonylmethyl]-4-methoxyaniline
CID 43519114
3-(tert-butylsulfonylmethyl)-4-methoxyaniline
CID 43444347
4-methoxy-3-[(3-methoxyphenyl)sulfonylmethyl]aniline
CID 43444316
5-chloro-2-[(5-chloro-2-methoxyphenyl)methylsulfonyl]aniline
CID 81175336
3-[(4-bromophenyl)sulfonylmethyl]-4-methoxyaniline
CID 43444077
4-methoxy-3-[(2-methylphenyl)methylsulfonylmethyl]aniline
CID 62770354
3-[(3-bromophenyl)sulfonylmethyl]-4-methoxyaniline
CID 62805699
N-(4-amino-2-methoxyphenyl)-2-chlorobenzenesulfonamide
CID 43123342
4-benzylsulfonyl-3-methoxyaniline
CID 81207616
3-(2-amino-2-methylpropyl)-4-methoxyaniline
CID 84665627
4-methoxy-3-(2-methylbutylsulfonylmethyl)aniline
CID 107751659
2-[(5-chloro-2-methoxyphenyl)methylsulfonyl]-4-fluoroaniline
CID 81192658

Frequently Asked Questions

What is the IUPAC name of 3-[(2-chlorophenyl)sulfonylmethyl]-4-methoxyaniline?
The IUPAC name of 3-[(2-chlorophenyl)sulfonylmethyl]-4-methoxyaniline (CID 43444174) is 3-[(2-chlorophenyl)sulfonylmethyl]-4-methoxyaniline.
What is the SMILES notation for 3-[(2-chlorophenyl)sulfonylmethyl]-4-methoxyaniline?
The canonical SMILES for 3-[(2-chlorophenyl)sulfonylmethyl]-4-methoxyaniline is COc1ccc(N)cc1CS(=O)(=O)c1ccccc1Cl.
What is the InChIKey of 3-[(2-chlorophenyl)sulfonylmethyl]-4-methoxyaniline?
The InChIKey is KKYBBMPAVLLZNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14ClNO3S/c1-19-13-7-6-11(16)8-10(13)9-20(17,18)14-5-3-2-4-12(14)15/h2-8H,9,16H2,1H3.
What are the key properties of 3-[(2-chlorophenyl)sulfonylmethyl]-4-methoxyaniline?
3-[(2-chlorophenyl)sulfonylmethyl]-4-methoxyaniline 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-[(2-chlorophenyl)sulfonylmethyl]-4-methoxyaniline is sourced from PubChem (CID 43444174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).