[5-[[cyclopropylmethyl(ethylcarbamoyl)amino]methyl]-2-methoxyphenyl] 4-methoxybenzenesulfonate

C22H28N2O6S — CID 71954824

IUPAC[5-[[cyclopropylmethyl(ethylcarbamoyl)amino]methyl]-2-methoxyphenyl] 4-methoxybenzenesulfonate
SMILESCCNC(=O)N(Cc1ccc(OC)c(OS(=O)(=O)c2ccc(OC)cc2)c1)CC1CC1
InChIInChI=1S/C22H28N2O6S/c1-4-23-22(25)24(14-16-5-6-16)15-17-7-12-20(29-3)21(13-17)30-31(26,27)19-10-8-18(28-2)9-11-19/h7-13,16H,4-6,14-15H2,1-3H3,(H,23,25)
InChIKeyPJOWSQPLABOBAI-UHFFFAOYSA-N
MW448.54 g/mol
LogP3.41
Rot. Bonds10

About [5-[[cyclopropylmethyl(ethylcarbamoyl)amino]methyl]-2-methoxyphenyl] 4-methoxybenzenesulfonate

[5-[[cyclopropylmethyl(ethylcarbamoyl)amino]methyl]-2-methoxyphenyl] 4-methoxybenzenesulfonate (PubChem CID 71954824) has the molecular formula C22H28N2O6S and a molecular weight of 448.54 g/mol. Its IUPAC name is [5-[[cyclopropylmethyl(ethylcarbamoyl)amino]methyl]-2-methoxyphenyl] 4-methoxybenzenesulfonate.

Molecular Properties

Compound Name[5-[[cyclopropylmethyl(ethylcarbamoyl)amino]methyl]-2-methoxyphenyl] 4-methoxybenzenesulfonate
PubChem CID71954824
Molecular FormulaC22H28N2O6S
Molecular Weight448.54 g/mol
Exact Mass448.17
IUPAC Name[5-[[cyclopropylmethyl(ethylcarbamoyl)amino]methyl]-2-methoxyphenyl] 4-methoxybenzenesulfonate
SMILESCCNC(=O)N(Cc1ccc(OC)c(OS(=O)(=O)c2ccc(OC)cc2)c1)CC1CC1
InChIInChI=1S/C22H28N2O6S/c1-4-23-22(25)24(14-16-5-6-16)15-17-7-12-20(29-3)21(13-17)30-31(26,27)19-10-8-18(28-2)9-11-19/h7-13,16H,4-6,14-15H2,1-3H3,(H,23,25)
InChIKeyPJOWSQPLABOBAI-UHFFFAOYSA-N
XLogP3.41
TPSA94.17 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.54
LogP ≤ 53.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[5-[[ethylcarbamoyl(2-methylpropyl)amino]methyl]-2-methoxyphenyl] 3,4-dichlorobenzenesulfonate
CID 71956885
[2-methoxy-5-[[2-methoxyethyl(propan-2-ylcarbamoyl)amino]methyl]phenyl] 4-methoxybenzenesulfonate
CID 46135412
[2-methoxy-5-[[2-methoxyethyl(2-methylpropanoyl)amino]methyl]phenyl] 4-methoxybenzenesulfonate
CID 46135356
[5-[[2-(dimethylamino)ethyl-(2-methoxyacetyl)amino]methyl]-2-methoxyphenyl] 4-methoxybenzenesulfonate
CID 42811566
[5-[[cyclopropylmethyl(2-methylpropanoyl)amino]methyl]-2-methoxyphenyl] methanesulfonate
CID 71959743
[5-[[cyclopropylmethyl-(3-fluorobenzoyl)amino]methyl]-2-methoxyphenyl] ethanesulfonate
CID 71954855
[2-[[cyclopropylmethyl(2-methylpropanoyl)amino]methyl]phenyl] 4-methoxybenzenesulfonate
CID 71956830
[2-[[cyclopropylmethyl(ethylcarbamoyl)amino]methyl]phenyl] methanesulfonate
CID 71955705
[5-[[tert-butylcarbamoyl-[[(2R)-oxolan-2-yl]methyl]amino]methyl]-2-methoxyphenyl] 4-acetamidobenzenesulfonate
CID 93301886
[2-[[cyclopropylmethyl(3,3-dimethylbutanoyl)amino]methyl]phenyl] 4-methoxybenzenesulfonate
CID 71956821
[5-[[ethylcarbamoyl(propan-2-yl)amino]methyl]-2-methoxyphenyl] methanesulfonate
CID 3884190
[5-[[acetyl(cyclopropyl)amino]methyl]-2-methoxyphenyl] 3,4-dichlorobenzenesulfonate
CID 71955437

Frequently Asked Questions

What is the IUPAC name of [5-[[cyclopropylmethyl(ethylcarbamoyl)amino]methyl]-2-methoxyphenyl] 4-methoxybenzenesulfonate?
The IUPAC name of [5-[[cyclopropylmethyl(ethylcarbamoyl)amino]methyl]-2-methoxyphenyl] 4-methoxybenzenesulfonate (CID 71954824) is [5-[[cyclopropylmethyl(ethylcarbamoyl)amino]methyl]-2-methoxyphenyl] 4-methoxybenzenesulfonate.
What is the SMILES notation for [5-[[cyclopropylmethyl(ethylcarbamoyl)amino]methyl]-2-methoxyphenyl] 4-methoxybenzenesulfonate?
The canonical SMILES for [5-[[cyclopropylmethyl(ethylcarbamoyl)amino]methyl]-2-methoxyphenyl] 4-methoxybenzenesulfonate is CCNC(=O)N(Cc1ccc(OC)c(OS(=O)(=O)c2ccc(OC)cc2)c1)CC1CC1.
What is the InChIKey of [5-[[cyclopropylmethyl(ethylcarbamoyl)amino]methyl]-2-methoxyphenyl] 4-methoxybenzenesulfonate?
The InChIKey is PJOWSQPLABOBAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N2O6S/c1-4-23-22(25)24(14-16-5-6-16)15-17-7-12-20(29-3)21(13-17)30-31(26,27)19-10-8-18(28-2)9-11-19/h7-13,16H,4-6,14-15H2,1-3H3,(H,23,25).
What are the key properties of [5-[[cyclopropylmethyl(ethylcarbamoyl)amino]methyl]-2-methoxyphenyl] 4-methoxybenzenesulfonate?
[5-[[cyclopropylmethyl(ethylcarbamoyl)amino]methyl]-2-methoxyphenyl] 4-methoxybenzenesulfonate has a molecular weight of 448.54 g/mol, XLogP of 3.41, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[[cyclopropylmethyl(ethylcarbamoyl)amino]methyl]-2-methoxyphenyl] 4-methoxybenzenesulfonate is sourced from PubChem (CID 71954824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).