[5-[[ethylcarbamoyl(2-methylpropyl)amino]methyl]-2-methoxyphenyl] 3,4-dichlorobenzenesulfonate

C21H26Cl2N2O5S — CID 71956885

IUPAC[5-[[ethylcarbamoyl(2-methylpropyl)amino]methyl]-2-methoxyphenyl] 3,4-dichlorobenzenesulfonate
SMILESCCNC(=O)N(Cc1ccc(OC)c(OS(=O)(=O)c2ccc(Cl)c(Cl)c2)c1)CC(C)C
InChIInChI=1S/C21H26Cl2N2O5S/c1-5-24-21(26)25(12-14(2)3)13-15-6-9-19(29-4)20(10-15)30-31(27,28)16-7-8-17(22)18(23)11-16/h6-11,14H,5,12-13H2,1-4H3,(H,24,26)
InChIKeyDGSZVXXXZLYUBE-UHFFFAOYSA-N
MW489.42 g/mol
LogP4.96
Rot. Bonds9

About [5-[[ethylcarbamoyl(2-methylpropyl)amino]methyl]-2-methoxyphenyl] 3,4-dichlorobenzenesulfonate

[5-[[ethylcarbamoyl(2-methylpropyl)amino]methyl]-2-methoxyphenyl] 3,4-dichlorobenzenesulfonate (PubChem CID 71956885) has the molecular formula C21H26Cl2N2O5S and a molecular weight of 489.42 g/mol. Its IUPAC name is [5-[[ethylcarbamoyl(2-methylpropyl)amino]methyl]-2-methoxyphenyl] 3,4-dichlorobenzenesulfonate.

Molecular Properties

Compound Name[5-[[ethylcarbamoyl(2-methylpropyl)amino]methyl]-2-methoxyphenyl] 3,4-dichlorobenzenesulfonate
PubChem CID71956885
Molecular FormulaC21H26Cl2N2O5S
Molecular Weight489.42 g/mol
Exact Mass488.09
IUPAC Name[5-[[ethylcarbamoyl(2-methylpropyl)amino]methyl]-2-methoxyphenyl] 3,4-dichlorobenzenesulfonate
SMILESCCNC(=O)N(Cc1ccc(OC)c(OS(=O)(=O)c2ccc(Cl)c(Cl)c2)c1)CC(C)C
InChIInChI=1S/C21H26Cl2N2O5S/c1-5-24-21(26)25(12-14(2)3)13-15-6-9-19(29-4)20(10-15)30-31(27,28)16-7-8-17(22)18(23)11-16/h6-11,14H,5,12-13H2,1-4H3,(H,24,26)
InChIKeyDGSZVXXXZLYUBE-UHFFFAOYSA-N
XLogP4.96
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.42
LogP ≤ 54.96
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

[5-[[butan-2-yl-(2-chlorobenzoyl)amino]methyl]-2-methoxyphenyl] 3,4-dichlorobenzenesulfonate
CID 71956868
[5-[[acetyl(cyclopropyl)amino]methyl]-2-methoxyphenyl] 3,4-dichlorobenzenesulfonate
CID 71955437
[5-[[[(2S)-butan-2-yl]-(thiophene-2-carbonyl)amino]methyl]-2-methoxyphenyl] 3,4-dichlorobenzenesulfonate
CID 98421307
[5-[[[(2S)-butan-2-yl]-(2-fluorobenzoyl)amino]methyl]-2-methoxyphenyl] 3,4-dichlorobenzenesulfonate
CID 98421321
[5-[[cyclopropylmethyl(ethylcarbamoyl)amino]methyl]-2-methoxyphenyl] 4-methoxybenzenesulfonate
CID 71954824
[5-[[acetyl(furan-2-ylmethyl)amino]methyl]-2-methoxyphenyl] 3,4-dichlorobenzenesulfonate
CID 71955237
[5-[[(2-chlorobenzoyl)-(2-methylpropyl)amino]methyl]-2-methoxyphenyl] 3-(trifluoromethyl)benzenesulfonate
CID 71955211
[5-[[(2-chlorobenzoyl)-(2-methylpropyl)amino]methyl]-2-methoxyphenyl] methanesulfonate
CID 4983938
[2-methoxy-5-[[2-methylpropyl(pentanoyl)amino]methyl]phenyl] 4-fluorobenzenesulfonate
CID 4575355
[5-[[ethylcarbamoyl(propan-2-yl)amino]methyl]-2-methoxyphenyl] methanesulfonate
CID 3884190
[2-[[tert-butylcarbamoyl(2-methylpropyl)amino]methyl]-5-(diethylamino)phenyl] 3,4-dichlorobenzenesulfonate
CID 83272545
[2-methoxy-5-[[(3-methoxybenzoyl)-(2-methylpropyl)amino]methyl]phenyl] ethanesulfonate
CID 5101950

Frequently Asked Questions

What is the IUPAC name of [5-[[ethylcarbamoyl(2-methylpropyl)amino]methyl]-2-methoxyphenyl] 3,4-dichlorobenzenesulfonate?
The IUPAC name of [5-[[ethylcarbamoyl(2-methylpropyl)amino]methyl]-2-methoxyphenyl] 3,4-dichlorobenzenesulfonate (CID 71956885) is [5-[[ethylcarbamoyl(2-methylpropyl)amino]methyl]-2-methoxyphenyl] 3,4-dichlorobenzenesulfonate.
What is the SMILES notation for [5-[[ethylcarbamoyl(2-methylpropyl)amino]methyl]-2-methoxyphenyl] 3,4-dichlorobenzenesulfonate?
The canonical SMILES for [5-[[ethylcarbamoyl(2-methylpropyl)amino]methyl]-2-methoxyphenyl] 3,4-dichlorobenzenesulfonate is CCNC(=O)N(Cc1ccc(OC)c(OS(=O)(=O)c2ccc(Cl)c(Cl)c2)c1)CC(C)C.
What is the InChIKey of [5-[[ethylcarbamoyl(2-methylpropyl)amino]methyl]-2-methoxyphenyl] 3,4-dichlorobenzenesulfonate?
The InChIKey is DGSZVXXXZLYUBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26Cl2N2O5S/c1-5-24-21(26)25(12-14(2)3)13-15-6-9-19(29-4)20(10-15)30-31(27,28)16-7-8-17(22)18(23)11-16/h6-11,14H,5,12-13H2,1-4H3,(H,24,26).
What are the key properties of [5-[[ethylcarbamoyl(2-methylpropyl)amino]methyl]-2-methoxyphenyl] 3,4-dichlorobenzenesulfonate?
[5-[[ethylcarbamoyl(2-methylpropyl)amino]methyl]-2-methoxyphenyl] 3,4-dichlorobenzenesulfonate has a molecular weight of 489.42 g/mol, XLogP of 4.96, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[[ethylcarbamoyl(2-methylpropyl)amino]methyl]-2-methoxyphenyl] 3,4-dichlorobenzenesulfonate is sourced from PubChem (CID 71956885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).