3-(3-amino-2-benzyl-4-methoxyphenyl)sulfonyl-2-benzyl-6-methoxyaniline

C28H28N2O4S — CID 139981068

IUPAC3-(3-amino-2-benzyl-4-methoxyphenyl)sulfonyl-2-benzyl-6-methoxyaniline
SMILESCOc1ccc(S(=O)(=O)c2ccc(OC)c(N)c2Cc2ccccc2)c(Cc2ccccc2)c1N
InChIInChI=1S/C28H28N2O4S/c1-33-23-13-15-25(21(27(23)29)17-19-9-5-3-6-10-19)35(31,32)26-16-14-24(34-2)28(30)22(26)18-20-11-7-4-8-12-20/h3-16H,17-18,29-30H2,1-2H3
InChIKeyGKFSIWDREWVRCY-UHFFFAOYSA-N
MW488.61 g/mol
LogP4.88
Rot. Bonds8

About 3-(3-amino-2-benzyl-4-methoxyphenyl)sulfonyl-2-benzyl-6-methoxyaniline

3-(3-amino-2-benzyl-4-methoxyphenyl)sulfonyl-2-benzyl-6-methoxyaniline (PubChem CID 139981068) has the molecular formula C28H28N2O4S and a molecular weight of 488.61 g/mol. Its IUPAC name is 3-(3-amino-2-benzyl-4-methoxyphenyl)sulfonyl-2-benzyl-6-methoxyaniline.

Molecular Properties

Compound Name3-(3-amino-2-benzyl-4-methoxyphenyl)sulfonyl-2-benzyl-6-methoxyaniline
PubChem CID139981068
Molecular FormulaC28H28N2O4S
Molecular Weight488.61 g/mol
Exact Mass488.18
IUPAC Name3-(3-amino-2-benzyl-4-methoxyphenyl)sulfonyl-2-benzyl-6-methoxyaniline
SMILESCOc1ccc(S(=O)(=O)c2ccc(OC)c(N)c2Cc2ccccc2)c(Cc2ccccc2)c1N
InChIInChI=1S/C28H28N2O4S/c1-33-23-13-15-25(21(27(23)29)17-19-9-5-3-6-10-19)35(31,32)26-16-14-24(34-2)28(30)22(26)18-20-11-7-4-8-12-20/h3-16H,17-18,29-30H2,1-2H3
InChIKeyGKFSIWDREWVRCY-UHFFFAOYSA-N
XLogP4.88
TPSA104.64 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.61
LogP ≤ 54.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-benzyl-1,3-dimethoxy-5-phenylbenzene
CID 16741983
4-benzylsulfonyl-3-methoxyaniline
CID 81207616
2-(2-benzyl-3-methoxyphenoxy)acetamide
CID 174714930
3-amino-2-dodecyl-4-methoxybenzenesulfonamide
CID 174507939
1-(3-benzyl-2,4-dimethoxyphenyl)ethanone
CID 14523506
2-benzyl-4-methoxy-3-methylphenol
CID 70517924
4-amino-N-benzyl-2-methoxy-N-methylbenzenesulfonamide
CID 43258003
2-benzyl-3,4-dimethylbenzenesulfonamide
CID 70397588
1-[2-(2,3-difluoro-4-methoxyphenyl)sulfonylphenyl]sulfonyl-2,3-difluoro-4-methoxybenzene
CID 143981965
N,N-dibenzyl-4-methoxynaphthalene-1-sulfonamide
CID 2899093
1,5-dibenzyl-2,4-dimethoxybenzene
CID 134865682
azane;4-benzyl-1,2-dimethoxybenzene
CID 69220644

Frequently Asked Questions

What is the IUPAC name of 3-(3-amino-2-benzyl-4-methoxyphenyl)sulfonyl-2-benzyl-6-methoxyaniline?
The IUPAC name of 3-(3-amino-2-benzyl-4-methoxyphenyl)sulfonyl-2-benzyl-6-methoxyaniline (CID 139981068) is 3-(3-amino-2-benzyl-4-methoxyphenyl)sulfonyl-2-benzyl-6-methoxyaniline.
What is the SMILES notation for 3-(3-amino-2-benzyl-4-methoxyphenyl)sulfonyl-2-benzyl-6-methoxyaniline?
The canonical SMILES for 3-(3-amino-2-benzyl-4-methoxyphenyl)sulfonyl-2-benzyl-6-methoxyaniline is COc1ccc(S(=O)(=O)c2ccc(OC)c(N)c2Cc2ccccc2)c(Cc2ccccc2)c1N.
What is the InChIKey of 3-(3-amino-2-benzyl-4-methoxyphenyl)sulfonyl-2-benzyl-6-methoxyaniline?
The InChIKey is GKFSIWDREWVRCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28N2O4S/c1-33-23-13-15-25(21(27(23)29)17-19-9-5-3-6-10-19)35(31,32)26-16-14-24(34-2)28(30)22(26)18-20-11-7-4-8-12-20/h3-16H,17-18,29-30H2,1-2H3.
What are the key properties of 3-(3-amino-2-benzyl-4-methoxyphenyl)sulfonyl-2-benzyl-6-methoxyaniline?
3-(3-amino-2-benzyl-4-methoxyphenyl)sulfonyl-2-benzyl-6-methoxyaniline has a molecular weight of 488.61 g/mol, XLogP of 4.88, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-amino-2-benzyl-4-methoxyphenyl)sulfonyl-2-benzyl-6-methoxyaniline is sourced from PubChem (CID 139981068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).