[5-[(4-methoxyphenyl)methylamino]cyclohexa-1,5-dien-1-yl] benzenesulfonate

C20H21NO4S — CID 173139151

IUPAC[5-[(4-methoxyphenyl)methylamino]cyclohexa-1,5-dien-1-yl] benzenesulfonate
SMILESCOc1ccc(CNC2=CC(OS(=O)(=O)c3ccccc3)=CCC2)cc1
InChIInChI=1S/C20H21NO4S/c1-24-18-12-10-16(11-13-18)15-21-17-6-5-7-19(14-17)25-26(22,23)20-8-3-2-4-9-20/h2-4,7-14,21H,5-6,15H2,1H3
InChIKeyKFVPAQKEGFQZKW-UHFFFAOYSA-N
MW371.46 g/mol
LogP3.75
Rot. Bonds7

About [5-[(4-methoxyphenyl)methylamino]cyclohexa-1,5-dien-1-yl] benzenesulfonate

[5-[(4-methoxyphenyl)methylamino]cyclohexa-1,5-dien-1-yl] benzenesulfonate (PubChem CID 173139151) has the molecular formula C20H21NO4S and a molecular weight of 371.46 g/mol. Its IUPAC name is [5-[(4-methoxyphenyl)methylamino]cyclohexa-1,5-dien-1-yl] benzenesulfonate.

Molecular Properties

Compound Name[5-[(4-methoxyphenyl)methylamino]cyclohexa-1,5-dien-1-yl] benzenesulfonate
PubChem CID173139151
Molecular FormulaC20H21NO4S
Molecular Weight371.46 g/mol
Exact Mass371.12
IUPAC Name[5-[(4-methoxyphenyl)methylamino]cyclohexa-1,5-dien-1-yl] benzenesulfonate
SMILESCOc1ccc(CNC2=CC(OS(=O)(=O)c3ccccc3)=CCC2)cc1
InChIInChI=1S/C20H21NO4S/c1-24-18-12-10-16(11-13-18)15-21-17-6-5-7-19(14-17)25-26(22,23)20-8-3-2-4-9-20/h2-4,7-14,21H,5-6,15H2,1H3
InChIKeyKFVPAQKEGFQZKW-UHFFFAOYSA-N
XLogP3.75
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.46
LogP ≤ 53.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

6-(benzenesulfonyl)-N-[(4-methoxyphenyl)methyl]pyridazin-3-amine
CID 53073226
[2-[2-[(4-methoxyphenyl)methylamino]acetyl]phenyl] benzenesulfonate
CID 87367125
1-(4-methoxyphenyl)-N-(phenylsulfonimidoyl)methanamine
CID 175957833
N-[(4-methoxyphenyl)methylsulfamoyl]-1-phenylmethanamine
CID 1475423
N-[3-[(4-methoxyphenyl)methylamino]quinoxalin-2-yl]benzenesulfonamide
CID 2002654
1-[(E)-3-(benzenesulfonyl)prop-2-enyl]-4-methoxybenzene
CID 138974571
N-benzyl-4-methoxybenzenesulfonamide
CID 741351
2-[(4-methoxyphenyl)methylamino]-3-phenylnaphthalene-1,4-dione
CID 70694292
(3S,4R)-4-(benzenesulfonyl)-N-[(4-methoxyphenyl)methyl]-1,1-dioxothiolan-3-amine
CID 20897751
2-(benzenesulfonyl)-N-[(4-methoxyphenyl)methyl]-N-methylacetamide
CID 112779738
1-(benzenesulfonylsulfonylmethyl)-4-methoxybenzene
CID 67568906
1-[2-(benzenesulfonylmethyl)prop-2-enoxymethyl]-4-methoxybenzene
CID 10592693

Frequently Asked Questions

What is the IUPAC name of [5-[(4-methoxyphenyl)methylamino]cyclohexa-1,5-dien-1-yl] benzenesulfonate?
The IUPAC name of [5-[(4-methoxyphenyl)methylamino]cyclohexa-1,5-dien-1-yl] benzenesulfonate (CID 173139151) is [5-[(4-methoxyphenyl)methylamino]cyclohexa-1,5-dien-1-yl] benzenesulfonate.
What is the SMILES notation for [5-[(4-methoxyphenyl)methylamino]cyclohexa-1,5-dien-1-yl] benzenesulfonate?
The canonical SMILES for [5-[(4-methoxyphenyl)methylamino]cyclohexa-1,5-dien-1-yl] benzenesulfonate is COc1ccc(CNC2=CC(OS(=O)(=O)c3ccccc3)=CCC2)cc1.
What is the InChIKey of [5-[(4-methoxyphenyl)methylamino]cyclohexa-1,5-dien-1-yl] benzenesulfonate?
The InChIKey is KFVPAQKEGFQZKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21NO4S/c1-24-18-12-10-16(11-13-18)15-21-17-6-5-7-19(14-17)25-26(22,23)20-8-3-2-4-9-20/h2-4,7-14,21H,5-6,15H2,1H3.
What are the key properties of [5-[(4-methoxyphenyl)methylamino]cyclohexa-1,5-dien-1-yl] benzenesulfonate?
[5-[(4-methoxyphenyl)methylamino]cyclohexa-1,5-dien-1-yl] benzenesulfonate has a molecular weight of 371.46 g/mol, XLogP of 3.75, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[(4-methoxyphenyl)methylamino]cyclohexa-1,5-dien-1-yl] benzenesulfonate is sourced from PubChem (CID 173139151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).