[3-[2-[4-amino-2-[(2-methylpropan-2-yl)oxycarbonyliminomethyl]phenyl]ethoxy]-5-methylphenyl] 2-chlorobenzenesulfonate

C27H29ClN2O6S — CID 86584804

IUPAC[3-[2-[4-amino-2-[(2-methylpropan-2-yl)oxycarbonyliminomethyl]phenyl]ethoxy]-5-methylphenyl] 2-chlorobenzenesulfonate
SMILESCc1cc(OCCc2ccc(N)cc2C=NC(=O)OC(C)(C)C)cc(OS(=O)(=O)c2ccccc2Cl)c1
InChIInChI=1S/C27H29ClN2O6S/c1-18-13-22(16-23(14-18)36-37(32,33)25-8-6-5-7-24(25)28)34-12-11-19-9-10-21(29)15-20(19)17-30-26(31)35-27(2,3)4/h5-10,13-17H,11-12,29H2,1-4H3
InChIKeyBNZQLXQDMJBKJJ-UHFFFAOYSA-N
MW545.06 g/mol
LogP5.97
Rot. Bonds8

About [3-[2-[4-amino-2-[(2-methylpropan-2-yl)oxycarbonyliminomethyl]phenyl]ethoxy]-5-methylphenyl] 2-chlorobenzenesulfonate

[3-[2-[4-amino-2-[(2-methylpropan-2-yl)oxycarbonyliminomethyl]phenyl]ethoxy]-5-methylphenyl] 2-chlorobenzenesulfonate (PubChem CID 86584804) has the molecular formula C27H29ClN2O6S and a molecular weight of 545.06 g/mol. Its IUPAC name is [3-[2-[4-amino-2-[(2-methylpropan-2-yl)oxycarbonyliminomethyl]phenyl]ethoxy]-5-methylphenyl] 2-chlorobenzenesulfonate.

Molecular Properties

Compound Name[3-[2-[4-amino-2-[(2-methylpropan-2-yl)oxycarbonyliminomethyl]phenyl]ethoxy]-5-methylphenyl] 2-chlorobenzenesulfonate
PubChem CID86584804
Molecular FormulaC27H29ClN2O6S
Molecular Weight545.06 g/mol
Exact Mass544.14
IUPAC Name[3-[2-[4-amino-2-[(2-methylpropan-2-yl)oxycarbonyliminomethyl]phenyl]ethoxy]-5-methylphenyl] 2-chlorobenzenesulfonate
SMILESCc1cc(OCCc2ccc(N)cc2C=NC(=O)OC(C)(C)C)cc(OS(=O)(=O)c2ccccc2Cl)c1
InChIInChI=1S/C27H29ClN2O6S/c1-18-13-22(16-23(14-18)36-37(32,33)25-8-6-5-7-24(25)28)34-12-11-19-9-10-21(29)15-20(19)17-30-26(31)35-27(2,3)4/h5-10,13-17H,11-12,29H2,1-4H3
InChIKeyBNZQLXQDMJBKJJ-UHFFFAOYSA-N
XLogP5.97
TPSA117.28 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500545.06
LogP ≤ 55.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

tert-butyl N-[[5-amino-2-[2-(3-methylphenoxy)ethyl]phenyl]methylidene]carbamate
CID 173253600
[amino-[3-[3-(2-chlorophenyl)sulfonyloxy-5-methylphenoxy]propylsulfanyl]methylidene]azanium
CID 58096351
[3-[3-[2-(diaminomethylidene)hydrazinyl]propoxy]-5-methylphenyl] 2-chlorobenzenesulfonate
CID 18004769
[3-(3-carbamimidoylsulfanylpropoxy)-5-methylphenyl] 2-chlorobenzenesulfonate
CID 25223228
3-[2-[4-amino-2-[(Z)-hydroxyiminomethyl]phenyl]ethoxy]-5-methylphenol;hydrochloride
CID 87903008
[3-[(3E)-3-(diaminomethylidenehydrazinylidene)propoxy]-5-methylphenyl] 2,3-dichlorobenzenesulfonate
CID 15858924
2-chloro-N-[2-(3,5-dimethylphenoxy)ethyl]-N-methylbenzenesulfonamide
CID 26544844
[3-[2-[4-(ethoxyiminomethyl)phenyl]ethoxy]-5-methoxyphenyl] 2-chlorobenzenesulfonate;hydrochloride
CID 173188714
[3-[2-[3-(ethoxyiminomethyl)phenyl]ethoxy]-5-methoxyphenyl] 2-chlorobenzenesulfonate
CID 91269506
3-[3-[2-[4-amino-2-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]ethoxy]-5-methylphenyl]-2-chlorobenzenesulfonic acid
CID 91485481
[3-[(1-ethanimidoylpiperidin-4-yl)methoxy]-5-methylphenyl] 2-chlorobenzenesulfonate;hydrochloride
CID 86755211
[3-(3-hydroxypropoxy)-5-methylphenyl] 2-methoxybenzenesulfonate
CID 22722465

Frequently Asked Questions

What is the IUPAC name of [3-[2-[4-amino-2-[(2-methylpropan-2-yl)oxycarbonyliminomethyl]phenyl]ethoxy]-5-methylphenyl] 2-chlorobenzenesulfonate?
The IUPAC name of [3-[2-[4-amino-2-[(2-methylpropan-2-yl)oxycarbonyliminomethyl]phenyl]ethoxy]-5-methylphenyl] 2-chlorobenzenesulfonate (CID 86584804) is [3-[2-[4-amino-2-[(2-methylpropan-2-yl)oxycarbonyliminomethyl]phenyl]ethoxy]-5-methylphenyl] 2-chlorobenzenesulfonate.
What is the SMILES notation for [3-[2-[4-amino-2-[(2-methylpropan-2-yl)oxycarbonyliminomethyl]phenyl]ethoxy]-5-methylphenyl] 2-chlorobenzenesulfonate?
The canonical SMILES for [3-[2-[4-amino-2-[(2-methylpropan-2-yl)oxycarbonyliminomethyl]phenyl]ethoxy]-5-methylphenyl] 2-chlorobenzenesulfonate is Cc1cc(OCCc2ccc(N)cc2C=NC(=O)OC(C)(C)C)cc(OS(=O)(=O)c2ccccc2Cl)c1.
What is the InChIKey of [3-[2-[4-amino-2-[(2-methylpropan-2-yl)oxycarbonyliminomethyl]phenyl]ethoxy]-5-methylphenyl] 2-chlorobenzenesulfonate?
The InChIKey is BNZQLXQDMJBKJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29ClN2O6S/c1-18-13-22(16-23(14-18)36-37(32,33)25-8-6-5-7-24(25)28)34-12-11-19-9-10-21(29)15-20(19)17-30-26(31)35-27(2,3)4/h5-10,13-17H,11-12,29H2,1-4H3.
What are the key properties of [3-[2-[4-amino-2-[(2-methylpropan-2-yl)oxycarbonyliminomethyl]phenyl]ethoxy]-5-methylphenyl] 2-chlorobenzenesulfonate?
[3-[2-[4-amino-2-[(2-methylpropan-2-yl)oxycarbonyliminomethyl]phenyl]ethoxy]-5-methylphenyl] 2-chlorobenzenesulfonate has a molecular weight of 545.06 g/mol, XLogP of 5.97, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[2-[4-amino-2-[(2-methylpropan-2-yl)oxycarbonyliminomethyl]phenyl]ethoxy]-5-methylphenyl] 2-chlorobenzenesulfonate is sourced from PubChem (CID 86584804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).