4-methoxy-3-[(3-methoxyphenyl)sulfonylmethyl]aniline

C15H17NO4S — CID 43444316

IUPAC4-methoxy-3-[(3-methoxyphenyl)sulfonylmethyl]aniline
SMILESCOc1cccc(S(=O)(=O)Cc2cc(N)ccc2OC)c1
InChIInChI=1S/C15H17NO4S/c1-19-13-4-3-5-14(9-13)21(17,18)10-11-8-12(16)6-7-15(11)20-2/h3-9H,10,16H2,1-2H3
InChIKeyKBPMBELTDTZPSG-UHFFFAOYSA-N
MW307.37 g/mol
LogP2.26
Rot. Bonds5

About 4-methoxy-3-[(3-methoxyphenyl)sulfonylmethyl]aniline

4-methoxy-3-[(3-methoxyphenyl)sulfonylmethyl]aniline (PubChem CID 43444316) has the molecular formula C15H17NO4S and a molecular weight of 307.37 g/mol. Its IUPAC name is 4-methoxy-3-[(3-methoxyphenyl)sulfonylmethyl]aniline.

Molecular Properties

Compound Name4-methoxy-3-[(3-methoxyphenyl)sulfonylmethyl]aniline
PubChem CID43444316
Molecular FormulaC15H17NO4S
Molecular Weight307.37 g/mol
Exact Mass307.09
IUPAC Name4-methoxy-3-[(3-methoxyphenyl)sulfonylmethyl]aniline
SMILESCOc1cccc(S(=O)(=O)Cc2cc(N)ccc2OC)c1
InChIInChI=1S/C15H17NO4S/c1-19-13-4-3-5-14(9-13)21(17,18)10-11-8-12(16)6-7-15(11)20-2/h3-9H,10,16H2,1-2H3
InChIKeyKBPMBELTDTZPSG-UHFFFAOYSA-N
XLogP2.26
TPSA78.62 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.37
LogP ≤ 52.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-[(3-bromophenyl)sulfonylmethyl]-4-methoxyaniline
CID 62805699
3-[(3-methoxyphenyl)sulfonylmethyl]aniline
CID 43444318
3-[(4-bromophenyl)sulfonylmethyl]-4-methoxyaniline
CID 43444077
3-[(2-chlorophenyl)sulfonylmethyl]-4-methoxyaniline
CID 43444174
3-(tert-butylsulfonylmethyl)-4-methoxyaniline
CID 43444347
[3-[(3-methoxyphenyl)sulfonylmethyl]-2-pyridinyl]methanamine
CID 64697383
1-(fluoromethylsulfonyl)-3-methoxybenzene
CID 84721809
4-methoxy-3-[(2-methylphenyl)methylsulfonylmethyl]aniline
CID 62770354
3-[(2,5-difluorophenyl)sulfonylmethyl]-4-methoxyaniline
CID 43519114
4-methoxy-3-(2-methylbutylsulfonylmethyl)aniline
CID 107751659
3-methoxybenzenesulfonamide
CID 14763060
3-(3-methoxyphenyl)sulfonylpropanoic acid
CID 16786519

Frequently Asked Questions

What is the IUPAC name of 4-methoxy-3-[(3-methoxyphenyl)sulfonylmethyl]aniline?
The IUPAC name of 4-methoxy-3-[(3-methoxyphenyl)sulfonylmethyl]aniline (CID 43444316) is 4-methoxy-3-[(3-methoxyphenyl)sulfonylmethyl]aniline.
What is the SMILES notation for 4-methoxy-3-[(3-methoxyphenyl)sulfonylmethyl]aniline?
The canonical SMILES for 4-methoxy-3-[(3-methoxyphenyl)sulfonylmethyl]aniline is COc1cccc(S(=O)(=O)Cc2cc(N)ccc2OC)c1.
What is the InChIKey of 4-methoxy-3-[(3-methoxyphenyl)sulfonylmethyl]aniline?
The InChIKey is KBPMBELTDTZPSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17NO4S/c1-19-13-4-3-5-14(9-13)21(17,18)10-11-8-12(16)6-7-15(11)20-2/h3-9H,10,16H2,1-2H3.
What are the key properties of 4-methoxy-3-[(3-methoxyphenyl)sulfonylmethyl]aniline?
4-methoxy-3-[(3-methoxyphenyl)sulfonylmethyl]aniline has a molecular weight of 307.37 g/mol, XLogP of 2.26, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methoxy-3-[(3-methoxyphenyl)sulfonylmethyl]aniline is sourced from PubChem (CID 43444316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).