[4-(anilinomethyl)-2-chloro-6-methoxyphenyl] 4-methylbenzenesulfonate

C21H20ClNO4S — CID 126116668

IUPAC[4-(anilinomethyl)-2-chloro-6-methoxyphenyl] 4-methylbenzenesulfonate
SMILESCOc1cc(CNc2ccccc2)cc(Cl)c1OS(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C21H20ClNO4S/c1-15-8-10-18(11-9-15)28(24,25)27-21-19(22)12-16(13-20(21)26-2)14-23-17-6-4-3-5-7-17/h3-13,23H,14H2,1-2H3
InChIKeyUVFLXXIBYJNWNA-UHFFFAOYSA-N
MW417.91 g/mol
LogP5.04
Rot. Bonds7

About [4-(anilinomethyl)-2-chloro-6-methoxyphenyl] 4-methylbenzenesulfonate

[4-(anilinomethyl)-2-chloro-6-methoxyphenyl] 4-methylbenzenesulfonate (PubChem CID 126116668) has the molecular formula C21H20ClNO4S and a molecular weight of 417.91 g/mol. Its IUPAC name is [4-(anilinomethyl)-2-chloro-6-methoxyphenyl] 4-methylbenzenesulfonate.

Molecular Properties

Compound Name[4-(anilinomethyl)-2-chloro-6-methoxyphenyl] 4-methylbenzenesulfonate
PubChem CID126116668
Molecular FormulaC21H20ClNO4S
Molecular Weight417.91 g/mol
Exact Mass417.08
IUPAC Name[4-(anilinomethyl)-2-chloro-6-methoxyphenyl] 4-methylbenzenesulfonate
SMILESCOc1cc(CNc2ccccc2)cc(Cl)c1OS(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C21H20ClNO4S/c1-15-8-10-18(11-9-15)28(24,25)27-21-19(22)12-16(13-20(21)26-2)14-23-17-6-4-3-5-7-17/h3-13,23H,14H2,1-2H3
InChIKeyUVFLXXIBYJNWNA-UHFFFAOYSA-N
XLogP5.04
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500417.91
LogP ≤ 55.04
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

[2,6-dimethoxy-4-(2-sulfanylethyl)phenyl] 4-methylbenzenesulfonate
CID 45112649
2-[2-chloro-4-[(4-chloroanilino)methyl]-6-methoxyphenoxy]-N-phenylacetamide
CID 126257251
[2-chloro-4-(hydroxyiminomethyl)-6-methoxyphenyl] 4-methylbenzenesulfonate
CID 2287155
[2-[(4-methylanilino)methyl]phenyl] 4-methylbenzenesulfonate
CID 126122054
(2,3,4,5,6-pentafluorophenyl) 4-(anilinomethyl)benzenesulfonate
CID 101477255
[2-bromo-4-[(3,4-dimethylanilino)methyl]-6-ethoxyphenyl] 4-methylbenzenesulfonate
CID 126128594
[2-[(4-methylanilino)methyl]phenyl] benzenesulfonate
CID 126116619
2-chloro-N-[(3-chloro-4,5-dimethoxyphenyl)methyl]-4-methylaniline
CID 43772637
[4-[(3-chloro-4,5-dimethoxyphenyl)methylamino]phenyl]methanol
CID 115777895
4-[2-[[3-chloro-5-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methylamino]ethyl]benzenesulfonamide;hydrochloride
CID 17055605
N-[[3-methoxy-4-[(4-methylphenyl)methoxy]-5-prop-2-enylphenyl]methyl]aniline
CID 126120667
[2-ethoxy-4-[(4-ethoxyanilino)methyl]-6-prop-2-enylphenyl] 4-methylbenzenesulfonate
CID 126125792

Frequently Asked Questions

What is the IUPAC name of [4-(anilinomethyl)-2-chloro-6-methoxyphenyl] 4-methylbenzenesulfonate?
The IUPAC name of [4-(anilinomethyl)-2-chloro-6-methoxyphenyl] 4-methylbenzenesulfonate (CID 126116668) is [4-(anilinomethyl)-2-chloro-6-methoxyphenyl] 4-methylbenzenesulfonate.
What is the SMILES notation for [4-(anilinomethyl)-2-chloro-6-methoxyphenyl] 4-methylbenzenesulfonate?
The canonical SMILES for [4-(anilinomethyl)-2-chloro-6-methoxyphenyl] 4-methylbenzenesulfonate is COc1cc(CNc2ccccc2)cc(Cl)c1OS(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of [4-(anilinomethyl)-2-chloro-6-methoxyphenyl] 4-methylbenzenesulfonate?
The InChIKey is UVFLXXIBYJNWNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20ClNO4S/c1-15-8-10-18(11-9-15)28(24,25)27-21-19(22)12-16(13-20(21)26-2)14-23-17-6-4-3-5-7-17/h3-13,23H,14H2,1-2H3.
What are the key properties of [4-(anilinomethyl)-2-chloro-6-methoxyphenyl] 4-methylbenzenesulfonate?
[4-(anilinomethyl)-2-chloro-6-methoxyphenyl] 4-methylbenzenesulfonate has a molecular weight of 417.91 g/mol, XLogP of 5.04, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(anilinomethyl)-2-chloro-6-methoxyphenyl] 4-methylbenzenesulfonate is sourced from PubChem (CID 126116668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).